 |
| Ligand ID: 2PP Drugbank ID: DB00313(Valproic Acid) Indication:For treatment and management of seizure disorders, mania, and prophylactic treatment of migraine headache. In epileptics, valproic acid is used to control absence seizures, tonic-clonic seizures (grand mal), complex partial seizures, and the seizures associated with Lennox-Gastaut syndrome. |
| DrReposER ID / Desc. | Hit PDBID |
Hit Macromolecule |
Res. Matches |
View | Interface | RMSD | Seq. Identity (%) |
HETATM | Dock | |
|---|---|---|---|---|---|---|---|---|---|---|
 Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 1q2w | 3C-LIKE PROTEASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.24A | 21.605.11 | MPD A 307 (-4.5A)MPD A 307 (-4.4A)NoneNone | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 1wof | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.28A | 22.194.44 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2a5k | 3C-LIKE PEPTIDASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.25A | 21.625.13 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2alv | REPLICASEPOLYPROTEIN 1AB (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.27A | 21.585.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2gri | NSP3 (SARSr) | 4 / 6 | LEU A 66ILE A 78GLU A 30ASP A 33 | 1.13A | 17.3911.11 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2op9 | REPLICASEPOLYPROTEIN 1AB(PP1AB, ORF1AB)3C-LIKE PROTEINASE(3CL-PRO, 3CLP) (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.26A | 20.785.13 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2q6g | REPLICASEPOLYPROTEIN 1AB (SARS-COVBJ01) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.24A | 21.695.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2qcy | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.25A | 21.695.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2qiq | REPLICASEPOLYPROTEIN 1AB (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.24A | 20.635.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 2vj1 | MAIN PROTEINASE (SARSr-CoV) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.28A | 20.965.17 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3avz | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.23A | 21.695.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3ea7 | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.23A | 21.695.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3eaj | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.19A | 21.695.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3f9e | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 272ILE A 286GLU A 288ASP A 289 | 1.37A | 22.055.11 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3f9f | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.23A | 22.055.11 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3f9g | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.21A | 21.185.11 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3fzd | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.29A | 20.635.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3iwm | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU C 202ILE C 200ASP A 295PRO A 293 | 1.05A | 21.695.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3m3s | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.22A | 21.695.37 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 3m3v | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.30A | 21.745.11 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 4hi3 | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU B 202ILE B 200ASP B 295PRO B 293 | 1.31A | 20.545.13 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 4mds | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.29A | 19.705.15 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 5b6o | 3C-LIKE PROTEINASE (SARSr-CoV) | 4 / 6 | LEU A 202ILE A 200ASP A 295PRO A 293 | 1.21A | 21.783.16 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6m71 | NSP12 (SARS-CoV-2) | 4 / 6 | LEU A 869GLU A 811ASP A 833PRO A 834 | 1.62A | 14.532.05 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6m71 | NSP12 (SARS-CoV-2) | 4 / 6 | LEU A 630ILE A 632GLU A 350PRO A 627 | 1.73A | 14.532.05 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6vsb | SPIKE GLYCOPROTEIN (SARS-CoV-2) | 4 / 6 | ILE B 980GLU B 988ASP B 985PRO B 986 | 1.38A | 11.131.46 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6w41 | CR3022 FAB LIGHTCHAIN (Homosapiens) | 4 / 6 | LEU L 47ILE L 75ASP L 60PRO L 59 | 1.60A | 22.137.50 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6w41 | CR3022 FAB HEAVYCHAIN (Homosapiens) | 4 / 6 | ILE H 98TRP H 33GLU H 56ASP H 54 | 1.64A | 19.1612.35 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6woj | REPLICASEPOLYPROTEIN 1AB (SARS-CoV-2) | 4 / 6 | LEU B 109ILE B 106GLU A 104ASP B 135 | 1.58A | 19.498.44 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6yla | HEAVY CHAIN (Homosapiens) | 4 / 6 | ILE B 102TRP B 33GLU B 57ASP B 55 | 1.69A | 22.636.56 | NoneNoneMLI B 302 (-4.4A)MLI B 302 ( 4.1A) | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6yla | HEAVY CHAIN (Homosapiens) | 4 / 6 | ILE H 102TRP H 33GLU H 57ASP H 55 | 1.69A | 22.636.56 | NoneNoneMLI E 908 ( 4.4A)MLI E 908 (-3.9A) | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6ym0 | HEAVY CHAIN (Homosapiens) | 4 / 6 | ILE H 102TRP H 33GLU H 57ASP H 55 | 1.71A | 22.636.59 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6yor | IGG H CHAIN (Homosapiens) | 4 / 6 | ILE H 102TRP H 33GLU H 57ASP H 55 | 1.70A | 22.636.56 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6yor | IGG H CHAIN (Homosapiens) | 4 / 6 | ILE B 102TRP B 33GLU B 57ASP B 55 | 1.69A | 22.636.56 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6ywm | NSP3 MACRODOMAIN (SARS-CoV-2) | 4 / 6 | LEU B 164GLU A 25ASP B 135PRO B 136 | 1.72A | 19.138.44 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 6ywm | NSP3 MACRODOMAIN (SARS-CoV-2) | 4 / 6 | LEU B 126GLU A 25ASP B 135PRO B 136 | 1.65A | 19.138.44 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 7btf | NSP12 (SARS-CoV-2) | 4 / 6 | LEU A 630ILE A 632GLU A 350PRO A 627 | 1.78A | 14.532.05 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 7bv1 | NSP12 (SARS-CoV-2) | 4 / 6 | LEU A 630ILE A 632GLU A 350PRO A 627 | 1.68A | 14.412.05 | None | ||
| Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site. | 1DIT_P_2PPP1_1 (ALPHA-THROMBINPEPTIDE INHIBITORCVS995) | 7bv2 | NSP12 (SARS-CoV-2) | 4 / 6 | LEU A 630ILE A 632GLU A 350PRO A 627 | 1.75A | 14.412.05 | None |