BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 6702 hits with Last Name = 'johnson' and Initial = 'p'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM554
PNG
(5-cyano-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.00700 -63.0n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM558
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Similars
MMDB
PDB
Article
PubMed
 0.00800 -62.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM557
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.0180 -60.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))		BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
 0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay

J Med Chem 57: 1170-87 (2014)


Article DOI: 10.1021/jm401805h
BindingDB Entry DOI: 10.7270/Q29C6ZX5
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM560
PNG
(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.0320 -59.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM553
PNG
(5-cyano-N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.0400 -58.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM550
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 |r|
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.0600 -57.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1512
PNG
(N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...)
Show SMILES CC(C)CC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C26H33N3O5S/c1-17(2)13-21(24-25(30)20-11-6-4-5-7-12-22(20)34-26(24)31)18-9-8-10-19(14-18)28-35(32,33)23-15-29(3)16-27-23/h8-10,14-17,21,28,30H,4-7,11-13H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.0860n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM556
PNG
(5-cyano-N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1018
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1510
PNG
(N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...)
Show SMILES CCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H31N3O5S/c1-3-9-19(23-24(29)20-12-6-4-5-7-13-21(20)33-25(23)30)17-10-8-11-18(14-17)27-34(31,32)22-15-28(2)16-26-22/h8,10-11,14-16,19,27,29H,3-7,9,12-13H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.100n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM549
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 |r|
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM555
PNG
(5-cyano-N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1023
PNG
(5-amino-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,28-29,35H,5,16-18,20,33H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.200 -54.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1492
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cnccn2)c1
Show InChI InChI=1S/C25H27N3O5S/c29-24-19-8-3-1-2-4-9-20(19)33-25(30)23(24)22(16-10-11-16)17-6-5-7-18(14-17)28-34(31,32)21-15-26-12-13-27-21/h5-7,12-16,22,28-29H,1-4,8-11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.200n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM559
PNG
(N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 |r|
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.220 -54.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM552
PNG
(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 |r|
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.300 -53.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521576
PNG
(CHEMBL4462278)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cc[nH]n1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F4N6O3S/c23-15-10-14-17(32-7-3-13(22(24,25)26)9-18(32)16-1-6-29-30-16)4-8-35-19(14)11-20(15)36(33,34)31-21-2-5-27-12-28-21/h1-2,5-6,10-13,17-18H,3-4,7-9H2,(H,29,30)(H,27,28,31)/t13-,17-,18+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.320n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1489
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc3ccccc3n2)c1
Show InChI InChI=1S/C30H30N2O5S/c33-29-23-11-3-1-2-4-13-25(23)37-30(34)28(29)27(20-14-15-20)21-9-7-10-22(18-21)32-38(35,36)26-17-16-19-8-5-6-12-24(19)31-26/h5-10,12,16-18,20,27,32-33H,1-4,11,13-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.400n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1511
PNG
(N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...)
Show SMILES CC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H31N3O5S/c1-16(2)22(23-24(29)19-11-6-4-5-7-12-20(19)33-25(23)30)17-9-8-10-18(13-17)27-34(31,32)21-14-28(3)15-26-21/h8-10,13-16,22,27,29H,4-7,11-12H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.5n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521582
PNG
(CHEMBL4543884)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cn[nH]c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F4N6O3S/c23-16-8-15-17(32-5-2-14(22(24,25)26)7-18(32)13-10-29-30-11-13)3-6-35-19(15)9-20(16)36(33,34)31-21-1-4-27-12-28-21/h1,4,8-12,14,17-18H,2-3,5-7H2,(H,29,30)(H,27,28,31)/t14-,17-,18+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.510n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1013
PNG
(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C25H33N3O5S/c1-4-11-25(12-5-2)14-20(29)23(24(30)33-25)22(17-9-10-17)18-7-6-8-19(13-18)27-34(31,32)21-15-28(3)16-26-21/h6-8,13,15-17,22-23,27H,4-5,9-12,14H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.520 -52.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50466967
PNG
(CHEMBL4282994)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H23F5N4O3S/c26-17-3-1-15(2-4-17)21-11-16(25(28,29)30)6-9-34(21)20-7-10-37-22-13-23(19(27)12-18(20)22)38(35,36)33-24-5-8-31-14-32-24/h1-5,8,12-14,16,20-21H,6-7,9-11H2,(H,31,32,33)/t16-,20-,21+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.530n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1455
PNG
(3-cyano-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cccc(c2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-7-5-10-22(15-18)36(33,34)30-21-9-6-8-20(16-21)25(19-13-14-19)26-27(31)23-11-3-1-2-4-12-24(23)35-28(26)32/h5-10,15-16,19,25,30-31H,1-4,11-14H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.600 -52.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM28586
PNG
(1-{3-[(3-chlorophenyl)methoxy]-2-methylphenyl}pipe...)
Show SMILES Cc1c(OCc2cccc(Cl)c2)cccc1N1CCNCC1
Show InChI InChI=1S/C18H21ClN2O/c1-14-17(21-10-8-20-9-11-21)6-3-7-18(14)22-13-15-4-2-5-16(19)12-15/h2-7,12,20H,8-11,13H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.600 -52.1n/an/an/an/an/a7.522



Pfizer



Assay Description
Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...

Bioorg Med Chem Lett 19: 2409-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.077
BindingDB Entry DOI: 10.7270/Q24T6GP5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291064
PNG
(CHEMBL130184 | Pyridine-2-sulfonic acid (3-{cyclop...)
Show SMILES Oc1cc(oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccn2)c1)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C29H32N2O5S/c32-24-17-25(22(14-18-7-8-18)15-19-9-10-19)36-29(33)28(24)27(20-11-12-20)21-4-3-5-23(16-21)31-37(34,35)26-6-1-2-13-30-26/h1-6,13,16-20,22,27,31-32H,7-12,14-15H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
 0.660n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.660 -51.9n/an/an/an/an/a7.522



Pfizer



Assay Description
Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...

Bioorg Med Chem Lett 19: 2409-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.077
BindingDB Entry DOI: 10.7270/Q24T6GP5
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521579
PNG
(CHEMBL4543422)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cccnc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H23F4N5O3S/c25-18-11-17-19(33-8-4-16(24(26,27)28)10-20(33)15-2-1-6-29-13-15)5-9-36-21(17)12-22(18)37(34,35)32-23-3-7-30-14-31-23/h1-3,6-7,11-14,16,19-20H,4-5,8-10H2,(H,30,31,32)/t16-,19-,20+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.680n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1010
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C30H35N3O5S/c1-3-15-30(16-14-21-8-5-4-6-9-21)18-25(34)28(29(35)38-30)27(22-12-13-22)23-10-7-11-24(17-23)32-39(36,37)26-19-33(2)20-31-26/h4-11,17,19-20,22,27-28,32H,3,12-16,18H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.710 -51.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291061
PNG
(1-Methyl-1H-imidazole-2-sulfonic acid (3-{cyclopro...)
Show SMILES Cn1ccnc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)cc(oc1=O)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C28H33N3O5S/c1-31-12-11-29-28(31)37(34,35)30-22-4-2-3-20(15-22)25(19-9-10-19)26-23(32)16-24(36-27(26)33)21(13-17-5-6-17)14-18-7-8-18/h2-4,11-12,15-19,21,25,30,32H,5-10,13-14H2,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
 0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521586
PNG
(CHEMBL4473871)
Show SMILES Cn1ccc(n1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r|
Show InChI InChI=1S/C23H24F4N6O3S/c1-32-7-4-17(30-32)19-10-14(23(25,26)27)3-8-33(19)18-5-9-36-20-12-21(16(24)11-15(18)20)37(34,35)31-22-2-6-28-13-29-22/h2,4,6-7,11-14,18-19H,3,5,8-10H2,1H3,(H,28,29,31)/t14-,18-,19+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.760n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521571
PNG
(CHEMBL4464990)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccccn1)C(F)(F)F |r|
Show InChI InChI=1S/C24H23F4N5O3S/c25-17-12-16-19(33-9-5-15(24(26,27)28)11-20(33)18-3-1-2-7-30-18)6-10-36-21(16)13-22(17)37(34,35)32-23-4-8-29-14-31-23/h1-4,7-8,12-15,19-20H,5-6,9-11H2,(H,29,31,32)/t15-,19-,20+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
 0.790n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1493
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ncccn2)c1
Show InChI InChI=1S/C25H27N3O5S/c29-23-19-9-3-1-2-4-10-20(19)33-24(30)22(23)21(16-11-12-16)17-7-5-8-18(15-17)28-34(31,32)25-26-13-6-14-27-25/h5-8,13-16,21,28-29H,1-4,9-12H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.800n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r|
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
 0.800n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r|
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars
MMDB
PDB
Article
 0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1 |r|
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MCE
MMDB
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
 0.800 -51.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 38: 4968-71 (1995)


Article DOI: 10.1021/jm00026a002
BindingDB Entry DOI: 10.7270/Q2ZP449D
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521573
PNG
(CHEMBL4519170)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1ncns1)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(23(25,26)27)7-9-31(20)19-8-10-34-21-12-17(5-6-18(19)21)36(32,33)30-22-28-13-29-35-22/h1-6,12-13,15,19-20H,7-11H2,(H,28,29,30)/t15-,19-,20+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.850n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291055
PNG
(CHEMBL16636 | Pyridine-2-sulfonic acid {3-[cyclopr...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccccn2)c1
Show InChI InChI=1S/C26H28N2O5S/c29-25-20-10-3-1-2-4-11-21(20)33-26(30)24(25)23(17-13-14-17)18-8-7-9-19(16-18)28-34(31,32)22-12-5-6-15-27-22/h5-9,12,15-17,23,28-29H,1-4,10-11,13-14H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
 0.860n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1014
PNG
(N-[3-{1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,22-23,28H,7-8,12-13,15H2,1-6H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.870 -51.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521569
PNG
(CHEMBL4446868)
Show SMILES Cn1nccc1[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r|
Show InChI InChI=1S/C23H24F4N6O3S/c1-32-18(2-7-30-32)19-10-14(23(25,26)27)4-8-33(19)17-5-9-36-20-12-21(16(24)11-15(17)20)37(34,35)31-22-3-6-28-13-29-22/h2-3,6-7,11-14,17,19H,4-5,8-10H2,1H3,(H,28,29,31)/t14-,17-,19+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.930n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521568
PNG
(CHEMBL4444408)
Show SMILES FC(F)(F)[C@H]1CCN([C@H]2CCOc3cc(ccc23)S(=O)(=O)Nc2ncns2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23F3N4O3S2/c24-23(25,26)16-8-10-30(20(12-16)15-4-2-1-3-5-15)19-9-11-33-21-13-17(6-7-18(19)21)35(31,32)29-22-27-14-28-34-22/h1-7,13-14,16,19-20H,8-12H2,(H,27,28,29)/t16-,19-,20+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.970n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1491
PNG
(5-cyano-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1
Show InChI InChI=1S/C27H27N3O5S/c28-15-17-10-13-23(29-16-17)36(33,34)30-20-7-5-6-19(14-20)24(18-11-12-18)25-26(31)21-8-3-1-2-4-9-22(21)35-27(25)32/h5-7,10,13-14,16,18,24,30-31H,1-4,8-9,11-12H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM548
PNG
(CHEMBL21188 | N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM551
PNG
(N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 |r|
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521577
PNG
(CHEMBL4530176)
Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cnco1)C(F)(F)F |r|
Show InChI InChI=1S/C22H21F4N5O4S/c23-15-8-14-16(31-5-2-13(22(24,25)26)7-17(31)19-10-28-12-35-19)3-6-34-18(14)9-20(15)36(32,33)30-21-1-4-27-11-29-21/h1,4,8-13,16-17H,2-3,5-7H2,(H,27,29,30)/t13-,16-,17+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1008
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6,6-bis(2-phenylethyl)-5,...)
Show SMILES CCC(C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C34H37N3O5S/c1-3-29(27-15-10-16-28(21-27)36-43(40,41)31-23-37(2)24-35-31)32-30(38)22-34(42-33(32)39,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,32,36H,3,17-20,22H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50291063
PNG
(1-Methyl-1H-imidazole-2-sulfonic acid {3-[cyclopro...)
Show SMILES Cn1ccnc1S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H29N3O5S/c1-28-14-13-26-25(28)34(31,32)27-18-8-6-7-17(15-18)21(16-11-12-16)22-23(29)19-9-4-2-3-5-10-20(19)33-24(22)30/h6-8,13-16,21,27,29H,2-5,9-12H2,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
 1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.

Bioorg Med Chem Lett 7: 399-402 (1997)


Article DOI: 10.1016/S0960-894X(97)00031-0
BindingDB Entry DOI: 10.7270/Q21R6QH6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM1011
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C31H39N3O5S/c1-6-16-31(17-15-22-11-8-7-9-12-22)19-25(35)27(29(36)39-31)28(30(2,3)4)23-13-10-14-24(18-23)33-40(37,38)26-20-34(5)21-32-26/h7-14,18,20-21,27-28,33H,6,15-17,19H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.20 -50.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...

J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50521585
PNG
(CHEMBL4557850)
Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccon1)C(F)(F)F |r|
Show InChI InChI=1S/C24H22F5N3O4S/c25-16-3-1-14(2-4-16)20-11-15(24(27,28)29)5-8-32(20)19-6-9-35-21-13-22(18(26)12-17(19)21)37(33,34)31-23-7-10-36-30-23/h1-4,7,10,12-13,15,19-20H,5-6,8-9,11H2,(H,30,31)/t15-,19-,20+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co...

J Med Chem 62: 4091-4109 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM28584
PNG
(1-[3-(benzyloxy)-2-methylphenyl]piperazine | tolyl...)
Show SMILES Cc1c(OCc2ccccc2)cccc1N1CCNCC1
Show InChI InChI=1S/C18H22N2O/c1-15-17(20-12-10-19-11-13-20)8-5-9-18(15)21-14-16-6-3-2-4-7-16/h2-9,19H,10-14H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.30 -50.2n/an/an/an/an/a7.522



Pfizer



Assay Description
Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...

Bioorg Med Chem Lett 19: 2409-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.077
BindingDB Entry DOI: 10.7270/Q24T6GP5
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 6702 total )  |  Next  |  Last  >>
Jump to: