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-RELATED PROTEINS ONLY

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)		1zva E2 GLYCOPROTEIN
(SARSr)		4 / 6
VAL A  53
ASN A  54
ILE A  30
ASN A  26
1.00A17.83
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)		2acf REPLICASE
POLYPROTEIN 1AB
(SARS-COV
Tor2)		4 / 6
VAL D 218
VAL D 329
ASN D 299
ILE D 303
1.45A18.23
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_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		2ajf ACE2
(Homo
sapiens)		4 / 4
ILE B 151
MET B 270
VAL B 172
GLY B 147
1.51A12.88
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)		2fav REPLICASE
POLYPROTEIN 1AB
(PP1AB) (ORF1AB)
(SARSr-CoV)		4 / 6
VAL C  37
VAL C 148
ASN C 118
ILE C 122
1.48A18.33
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)		2g9t ORF1A POLYPROTEIN
(SARSr-CoV)		4 / 6
VAL U 108
VAL Q  21
ASN U  40
ASN U  10
1.45A17.32
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)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		4 / 4
ILE D  38
MET B 104
VAL D  10
GLY D  37
1.75A16.90
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)		2xyq NSP10
PUTATIVE 2'-O-METHYL
TRANSFERASE
(SARSr-CoV)		4 / 6
VAL B 108
VAL A  78
ASN B  40
ASN B  10
1.45A16.35
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.
1E06_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		3atw 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 4
ILE B 286
MET A 276
VAL A 204
GLY A 283
1.77A18.37
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.
1E06_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		3d0i ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 4
ILE B 151
MET B 270
VAL B 172
GLY B 147
1.54A12.54
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)		3sci ACE2
(Homo
sapiens)		4 / 4
ILE B 151
MET B 270
VAL B 172
GLY B 147
1.51A12.88
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)		3sck ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 4
ILE B 151
MET B 270
VAL B 172
GLY B 147
1.47A12.54
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)		3vb3 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 4
ILE B 286
MET A 276
VAL A 204
GLY A 283
1.41A18.37
EDO  B 401 (-4.4A)
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_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		4m0w REPLICASE
POLYPROTEIN 1A
UBIQUITIN
(Bos
taurus;
SARSr-CoV)		4 / 4
ILE B  44
MET A 207
VAL A 166
GLY A 210
1.43A22.22
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)		5b6o 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 4
ILE B 286
MET A 276
VAL A 204
GLY A 283
1.68A18.04
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)		5c8s GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		4 / 6
VAL D 421
VAL D 305
ASN D 306
ILE D 298
1.39A13.51
None
None
G3A  D 606 (-3.1A)
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)		5c8t GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		4 / 6
VAL D 421
VAL D 305
ASN D 306
ILE D 298
1.42A13.49
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)		5e6j REPLICASE
POLYPROTEIN 1AB
UBIQUITIN
(SARSr-CoV;
synthetic
construct)		4 / 4
ILE B  44
MET A 207
VAL A 166
GLY A 210
1.48A21.53
5MW  B  48 ( 4.2A)
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)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		4 / 6
VAL A 421
VAL A 305
ASN A 306
ILE A 298
1.43A13.33
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)		5x58 SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 6
VAL A 594
ASN A 626
ILE A 637
ASN A 627
1.34A9.24
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)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 4
ILE A 891
MET A 884
VAL A1015
GLY A 890
1.49A9.24
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)		5x5c S PROTEIN
(MERS-CoV)		4 / 6
VAL B1022
VAL B1128
ASN B1129
ILE B 795
1.46A8.15
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL C 388
ASN C 437
ILE C 428
ASN C 435
1.48A9.24
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)		6acj SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 4
ILE B 117
MET B 151
VAL B 140
GLY B 100
1.59A9.24
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)		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 6
VAL A1047
MET A1032
ASN A 910
ILE A 787
1.30A9.16
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.
1E06_A_IPBA600_0
(ODORANT-BINDING
PROTEIN)		6cs0 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 6
VAL C1047
MET C1032
ASN C 910
ILE C 787
1.17A9.16
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.
1E06_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 4
ILE B 891
MET B 884
VAL B1015
GLY B 890
1.45A9.16
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.
1E06_B_IPBB600_0
(ODORANT-BINDING
PROTEIN)		6cs2 ACE2
(Homo
sapiens)		4 / 4
ILE D 151
MET D 270
VAL D 172
GLY D 147
1.51A12.88
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)		6jyt HELICASE
(SARSr-CoV)		4 / 6
VAL B 387
VAL B 425
ASN B 423
ASN B 381
1.18A13.00
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)		6m18 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		4 / 4
ILE C 136
MET C 423
VAL C 321
GLY C 428
1.74A13.62
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)		6m18 ACE2
(Homo
sapiens)		4 / 4
ILE B 151
MET B 270
VAL B 172
GLY B 147
1.54A11.88
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)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 4
ILE C 891
MET C1032
VAL A1022
GLY C 890
1.50A7.99
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)		6nb7 SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
VAL B1047
MET B1032
ASN B 910
ILE B 787
1.39A7.99
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)		6nus NSP12
NSP8
(SARSr-CoV)		4 / 6
VAL A 330
VAL A 398
ASN B 118
ILE B 106
1.36A11.31
None