Ligand ID: IPB


Drugbank ID:
DB02513
(Thymol)


Indication:
A phenol obtained from thyme oil or other volatile oils. It is used as a stabilizer in pharmaceutic preparations. It has been used for its antiseptic, antibacterial, and antifungal actions, and was formerly used as a vermifuge. (Dorland, 28th ed)

Get human targets for IPB in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'IPB' AND SARS-COV-2 / COVID-19 STRUCTURES

1) User may click on the DrReposER ID (the first column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera throuh AutoDock Vina.

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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6m71 NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL C  53
ASN D 105
ILE D 107
ASN D 109
1.77A19.23
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6m71 NSP12
(SARS-CoV-2)		4 / 6
VAL A 373
VAL A 359
ASN A 356
ASN A 534
1.52A11.07
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6m71 NSP12
(SARS-CoV-2)		4 / 6
VAL A 354
VAL A 359
ILE A 536
ASN A 534
1.54A11.07
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
VAL B1065
MET B1050
ASN B 928
ILE B 805
1.35A9.10
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.
1E06_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 4
ILE C 909
MET C 902
VAL C1033
GLY C 908
1.57A9.10
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
VAL A1065
MET A1050
ASN A 928
ILE A 805
1.38A9.06
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
VAL B1065
MET B1050
ASN B 928
ILE B 805
1.39A9.06
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.
1E06_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 4
ILE A 909
MET A 902
VAL A1033
GLY A 908
1.51A9.06
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6w61 2'-O-METHYLTRANSFERA
SE
NSP10
(SARS-CoV-2)		4 / 6
VAL A6842
MET B4297
VAL A6876
ASN B4293
1.74A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6w63 3C-LIKE PROTEINASE
(SARS-CoV-2)		4 / 6
VAL A 114
VAL A 157
ILE A 106
ASN A 151
1.79A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wiq NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL A  53
ASN B 105
ILE B 107
ASN B 109
1.74A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wjt 2'-O-METHYLTRANSFERA
SE
NSP10
(SARS-CoV-2)		4 / 6
VAL A6842
MET B4297
VAL A6876
ASN B4293
1.79A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wjt 2'-O-METHYLTRANSFERA
SE
NSP10
(SARS-CoV-2)		4 / 6
VAL C6842
MET D4297
VAL C6876
ASN D4293
1.76A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wkq NSP10
NSP16
(SARS-CoV-2)		4 / 6
VAL A6842
MET B4297
VAL A6876
ASN B4293
1.79A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wkq NSP10
NSP16
(SARS-CoV-2)		4 / 6
VAL C6842
MET D4297
VAL C6876
ASN D4293
1.76A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		4 / 6
VAL A 122
VAL A 102
ASN A  83
ILE A  86
1.66A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		4 / 6
VAL B 122
VAL B 102
ASN B  83
ILE B  86
1.61A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wq3 2'-O-METHYLTRANSFERA
SE
NSP10
(SARS-CoV-2)		4 / 6
VAL A6842
MET B4297
VAL A6876
ASN B4293
1.75A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wqd NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL A  11
VAL D  83
ASN A  37
ILE A  39
1.68A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wqd NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL A  53
ASN B 105
ILE B 107
ASN B 109
1.79A
EDO  B 302 ( 4.8A)
EDO  B 301 (-3.9A)
None
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wqd NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL C  53
MET C  52
ILE D 107
ASN D 104
1.80A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wqd NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL C  53
ASN D 105
ILE D 107
ASN D 109
1.80A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6wqd NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL A  53
MET A  52
ILE B 107
ASN B 104
1.76A
EDO  B 302 ( 4.8A)
None
None
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		4 / 6
VAL C  53
ASN D 105
ILE D 107
ASN D 109
1.80A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		7btf NSP12
(SARS-CoV-2)		4 / 6
VAL A 373
VAL A 359
ASN A 356
ASN A 534
1.55A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		7btf NSP7
NSP8
(SARS-CoV-2)		4 / 6
VAL C  53
ASN D 105
ILE D 107
ASN D 109
1.71A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		7btf NSP12
(SARS-CoV-2)		4 / 6
VAL A 354
VAL A 359
ILE A 536
ASN A 534
1.60A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
VAL A 373
VAL A 359
ASN A 356
ASN A 534
1.49A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
VAL A 354
VAL A 359
ILE A 536
ASN A 534
1.52A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		7bv2 NSP12
(SARS-CoV-2)		4 / 6
VAL A 373
VAL A 359
ASN A 356
ASN A 534
1.57A
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		7bv2 NSP12
(SARS-CoV-2)		4 / 6
VAL A 354
VAL A 359
ILE A 536
ASN A 534
1.56A
None