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Compile Data Set for Download or QSAR

Found 150753 hits with Last Name = 'le' and Initial = 'j'   
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
Vitamin D receptor


(Gallus gallus)
BDBM50212896
PNG
(CHEMBL293146)
Show SMILES C[C@@H](COCCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C28H46O4/c1-19(18-32-15-7-13-27(3,4)31)24-11-12-25-21(8-6-14-28(24,25)5)9-10-22-16-23(29)17-26(30)20(22)2/h9-10,19,23-26,29-31H,2,6-8,11-18H2,1,3-5H3/b21-9+,22-10-/t19-,23+,24+,25-,26-,28+/m0/s1
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0n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement from vitamin D receptor in chick intestine: 50% displacement


Bioorg Med Chem Lett 3: 1845-1848 (1993)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00000600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00000600 -82.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCc2cccs2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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0.0000130 -80.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4696
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H47N3O11S/c1-34(2,14-7-8-15-35-32(39)43-3)21-37(49(41,42)24-11-12-28-29(18-24)47-22-46-28)19-27(38)26(17-23-9-5-4-6-10-23)36-33(40)48-30-20-45-31-25(30)13-16-44-31/h4-6,9-12,18,25-27,30-31,38H,7-8,13-17,19-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
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0.0000140 -80.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
0.0000150 -80.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.0000150n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4699
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CNC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H46N4O10S/c1-33(2,13-7-14-35-31(39)34-3)20-37(48(41,42)23-10-11-27-28(17-23)46-21-45-27)18-26(38)25(16-22-8-5-4-6-9-22)36-32(40)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,38H,7,12-16,18-21H2,1-3H3,(H,36,40)(H2,34,35,39)/t24-,25-,26+,29-,30+/m0/s1
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0.0000480 -77.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4698
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H45N3O10S/c1-22(37)34-14-7-13-33(2,3)20-36(47(40,41)24-10-11-28-29(17-24)45-21-44-28)18-27(38)26(16-23-8-5-4-6-9-23)35-32(39)46-30-19-43-31-25(30)12-15-42-31/h4-6,8-11,17,25-27,30-31,38H,7,12-16,18-21H2,1-3H3,(H,34,37)(H,35,39)/t25-,26-,27+,30-,31+/m0/s1
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0.0000540 -77.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4700
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)(CCCNS(C)(=O)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H45N3O11S2/c1-32(2,13-7-14-33-47(3,38)39)20-35(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(36)25(16-22-8-5-4-6-9-22)34-31(37)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,33,36H,7,12-16,18-21H2,1-3H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1
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0.0000580 -76.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4691
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)(CCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H43N3O9S/c1-31(2,12-6-13-32)19-34(44(37,38)22-9-10-26-27(16-22)42-20-41-26)17-25(35)24(15-21-7-4-3-5-8-21)33-30(36)43-28-18-40-29-23(28)11-14-39-29/h3-5,7-10,16,23-25,28-29,35H,6,11-15,17-20,32H2,1-2H3,(H,33,36)/t23-,24-,25+,28-,29+/m0/s1
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0.0000610 -76.7n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


Citation and Details
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4697
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C35H49N3O11S/c1-35(2,15-8-5-9-16-36-33(40)44-3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-4-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h4,6-7,10-13,19,26-28,31-32,39H,5,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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0.000120 -75.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4695
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H43N3O11S/c1-32(2,12-13-33-30(37)41-3)19-35(47(39,40)22-9-10-26-27(16-22)45-20-44-26)17-25(36)24(15-21-7-5-4-6-8-21)34-31(38)46-28-18-43-29-23(28)11-14-42-29/h4-10,16,23-25,28-29,36H,11-15,17-20H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,25+,28-,29+/m0/s1
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0.000160 -74.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CCOC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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0.000165 -74.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4693
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1cccc(N)c1
Show InChI InChI=1S/C32H46N4O9S/c1-32(2,14-8-15-34-30(38)42-3)21-36(46(40,41)24-12-7-11-23(33)18-24)19-27(37)26(17-22-9-5-4-6-10-22)35-31(39)45-28-20-44-29-25(28)13-16-43-29/h4-7,9-12,18,25-29,37H,8,13-17,19-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1
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0.000210 -73.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (M46I,L63P,A71V,V82F,I84V)


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCc2cccs2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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0.000220 -73.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CNC(=O)OCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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0.000240 -73.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4692
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H46N4O9S/c1-32(2,15-7-16-34-30(38)42-3)21-36(46(40,41)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)35-31(39)45-28-20-44-29-25(28)14-17-43-29/h4-6,8-13,25-29,37H,7,14-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1
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0.000260 -73.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (M46I,L63P,A71V,V82F,I84V)


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.000420 -71.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4694
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-34-31(38)42-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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0.000520 -71.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50204090
PNG
(CHEMBL3958859)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(Sc2ccccc2C(O)=O)c1O
Show InChI InChI=1S/C33H42O4S/c1-23(2)11-8-12-24(3)13-9-14-25(4)15-10-16-26(5)19-20-27-21-28(34)22-31(32(27)35)38-30-18-7-6-17-29(30)33(36)37/h6-7,11,13,15,17-19,21-22,34-35H,8-10,12,14,16,20H2,1-5H3,(H,36,37)/b24-13+,25-15+,26-19+
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0.000590n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650 -72.4 4.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES CN[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650 -72.4 4.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)

More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (M46I,L63P,A71V,V82F,I84V)


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.000750 -70.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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0.000950n/an/an/an/an/an/an/an/a



Pudue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 377-86 (2003)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50434903
PNG
(CHEMBL2385223)
Show SMILES CC(C(=O)NCc1ccc(nc1OCc1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H23F4N3O4S/c1-15(17-8-10-20(19(25)12-17)31-36(2,33)34)22(32)29-13-18-9-11-21(24(26,27)28)30-23(18)35-14-16-6-4-3-5-7-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,32)
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0.00100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-arachidonoyldopamine-induced activity after 5 mins by FLIPR a...


Eur J Med Chem 64: 589-602 (2013)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178562
PNG
(US9125913, 121)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c(c3)[N+]([O-])=O)c(Oc3ccccc3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C47H54ClN7O7S/c1-51(2)29-30-61-40-16-19-42(35-11-13-37(48)14-12-35)36(31-40)34-53-25-27-54(28-26-53)38-15-18-43(46(32-38)62-39-9-4-3-5-10-39)47(56)50-63(59,60)41-17-20-44(45(33-41)55(57)58)49-21-8-24-52-22-6-7-23-52/h3-5,9-20,31-33,49H,6-8,21-30,34H2,1-2H3,(H,50,56)
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0.00100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L10I,L19Q,K20R,E35D,M36I, ..)


(Human immunodeficiency virus type 1)
BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CCOC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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0.00120 -69.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L10I,L19Q,K20R,E35D,M36I, ..)


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00170 -68.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178855
PNG
(US9125913, 427)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)15-12-31(36(24-44)30-6-8-32(45)9-7-30)27-51-16-18-52(19-17-51)33-10-11-35(41(22-33)58-40-5-3-4-39-37(40)26-48-49-39)42(53)50-59(54,55)34-23-38(46)43(47-25-34)57-28-29-13-20-56-21-14-29/h3-11,22-23,25-26,29H,12-21,24,27-28H2,1-2H3,(H,48,49)(H,50,53)
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0.00200n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178843
PNG
(US9125913, 415)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CC(F)F)CCO4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51ClF2N8O7S/c1-46(2)15-14-31(37(24-46)30-6-8-32(47)9-7-30)26-54-16-18-56(19-17-54)33-10-12-36(42(22-33)64-41-5-3-4-39-44(41)52-29-51-39)45(58)53-65(61,62)35-11-13-38(40(23-35)57(59)60)50-25-34-27-55(20-21-63-34)28-43(48)49/h3-13,22-23,29,34,43,50H,14-21,24-28H2,1-2H3,(H,51,52)(H,53,58)
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0.00200n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178836
PNG
(US9125913, 408)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClFN6O8S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)27-51-18-20-52(21-19-51)33-10-12-35(41(24-33)61-40-5-3-4-37-42(40)49-29-48-37)43(54)50-62(57,58)34-11-13-39(38(25-34)53(55)56)60-28-45(47)16-22-59-23-17-45/h3-13,24-25,29H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
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0.00200n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (I50V)


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.00200 -67.9n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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0.00230n/an/an/an/an/an/an/an/a



Pharmacology and Analytical Chemistry Research, 319 Hyundai I Valley, 223-12 Sandaewon-dong, Choongwon-gu, Sungnam-si, 462-120, Kyonggi-do, Republic of Korea. ekim@postech.ac.kr

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L10I,L19Q,K20R,E35D,M36I, ..)


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCc2cccs2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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0.00240 -67.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Binding affinity (Ki) at calf intestinal adenosine deaminase.


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I50V)


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00260 -67.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178566
PNG
(US9125913, 125)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ccc34)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-38-11-14-40(34-6-8-36(49)9-7-34)35(28-38)32-54-20-22-55(23-21-54)37-10-13-42(47(29-37)64-46-5-3-4-43-41(46)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178856
PNG
(US9125913, 428)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CC#N)C4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClN9O6S/c1-45(2)16-14-31(37(26-45)30-6-8-32(46)9-7-30)27-53-20-22-54(23-21-53)34-10-12-36(42(24-34)61-41-5-3-4-39-43(41)49-29-48-39)44(56)51-62(59,60)35-11-13-38(40(25-35)55(57)58)50-33-15-18-52(28-33)19-17-47/h3-13,24-25,29,33,50H,14-16,18-23,26-28H2,1-2H3,(H,48,49)(H,51,56)/t33-/m1/s1
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178853
PNG
(US9125913, 425)
Show SMILES CN(C)CC(=O)N1CCO[C@H](COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C47H54Cl2N8O7S/c1-47(2)15-14-32(38(24-47)31-8-10-33(48)11-9-31)27-55-16-18-56(19-17-55)34-12-13-37(43(22-34)64-42-7-5-6-41-39(42)26-51-52-41)45(59)53-65(60,61)36-23-40(49)46(50-25-36)63-30-35-28-57(20-21-62-35)44(58)29-54(3)4/h5-13,22-23,25-26,35H,14-21,24,27-30H2,1-4H3,(H,51,52)(H,53,59)/t35-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178831
PNG
(US9125913, 403)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)17-14-32(37(26-45)31-6-8-33(46)9-7-31)28-51-18-20-52(21-19-51)34-10-12-36(42(24-34)60-41-5-3-4-39-43(41)49-29-48-39)44(54)50-61(57,58)35-11-13-38(40(25-35)53(55)56)47-27-30-15-22-59-23-16-30/h3-13,24-25,29-30,47H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178839
PNG
(US9125913, 411)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)17-16-32(39(26-47)31-6-8-33(48)9-7-31)29-53-18-20-54(21-19-53)35-12-14-38(45(24-35)63-44-5-3-4-41-40(44)28-50-51-41)46(57)52-64(60,61)37-13-15-42(43(25-37)56(58)59)49-27-36-30-55(22-23-62-36)34-10-11-34/h3-9,12-15,24-25,28,34,36,49H,10-11,16-23,26-27,29-30H2,1-2H3,(H,50,51)(H,52,57)
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L10I,L19Q,K20R,E35D,M36I, ..)


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
0.00340 -66.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I50V)


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCc2cccs2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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0.00390 -66.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178846
PNG
(US9125913, 418)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]cnc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H51ClN8O6S/c1-45(2)18-15-31(37(27-45)30-7-9-32(46)10-8-30)28-52-21-23-53(24-22-52)34-11-13-36(42(25-34)60-41-6-4-5-39-43(41)48-29-47-39)44(55)50-61(58,59)35-12-14-38(40(26-35)54(56)57)49-33-16-19-51(3)20-17-33/h4-14,25-26,29,33,49H,15-24,27-28H2,1-3H3,(H,47,48)(H,50,55)
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0.00400n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178883
PNG
(US9125913, 455)
Show SMILES COCCOCCN1CCO[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]cnc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C49H59ClN8O9S/c1-49(2)16-15-35(41(29-49)34-7-9-36(50)10-8-34)31-55-17-19-57(20-18-55)37-11-13-40(46(27-37)67-45-6-4-5-43-47(45)53-33-52-43)48(59)54-68(62,63)39-12-14-42(44(28-39)58(60)61)51-30-38-32-56(22-24-66-38)21-23-65-26-25-64-3/h4-14,27-28,33,38,51H,15-26,29-32H2,1-3H3,(H,52,53)(H,54,59)/t38-/m1/s1
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0.00400n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (M46I,L63P,A71V,V82F,I84V)


(Human immunodeficiency virus type 1)
BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CCOC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
0.00430 -66.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)

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