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Compile Data Set for Download or QSAR

Found 770 hits with Last Name = 'clare' and Initial = 'm'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured (exp 2)


J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036257
PNG
(((S)-1-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-butyl...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H41N5O7S/c1-23(2)16-18-37(45(42,43)26-14-7-4-8-15-26)21-29(38)27(19-24-11-5-3-6-12-24)35-31(40)28(20-30(33)39)36-32(41)44-22-25-13-9-10-17-34-25/h3-15,17,23,27-29,38H,16,18-22H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t27-,28-,29+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease was measured


J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036261
PNG
((S)-N*1*-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-but...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31-,32+/m0/s1
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1n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036251
PNG
(CHEMBL141265 | [(1S,2R)-3-(Benzenesulfonyl-isobuty...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H34N2O5S/c1-22(2)19-30(36(33,34)25-16-10-5-11-17-25)20-27(31)26(18-23-12-6-3-7-13-23)29-28(32)35-21-24-14-8-4-9-15-24/h3-17,22,26-27,31H,18-21H2,1-2H3,(H,29,32)/t26-,27+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036252
PNG
(CHEMBL347671 | {(1S,2R)-1-Benzyl-3-[(4-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)26-15-13-25(30)14-16-26)20-28(33)27(19-23-9-5-3-6-10-23)31-29(34)37-21-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036262
PNG
(CHEMBL348282 | [(1S,2R)-3-(Benzenesulfonyl-cyclohe...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H38N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1,3-6,9-14,17-20,26,29-30,34H,2,7-8,15-16,21-24H2,(H,32,35)/t29-,30+/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036253
PNG
(CHEMBL347431 | {(1S,2R)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28+/m0/s1
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10n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036259
PNG
((S)-N*1*-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesul...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O
Show InChI InChI=1S/C30H39N5O6S/c1-20(2)15-16-35(42(3,40)41)19-27(36)25(17-21-9-5-4-6-10-21)33-30(39)26(18-28(31)37)34-29(38)24-14-13-22-11-7-8-12-23(22)32-24/h4-14,20,25-27,36H,15-19H2,1-3H3,(H2,31,37)(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1
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13n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured


J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036258
PNG
(((S)-1-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesulfo...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C28H40N4O7S/c1-20(2)14-15-32(40(3,37)38)18-25(33)23(16-21-10-6-4-7-11-21)30-27(35)24(17-26(29)34)31-28(36)39-19-22-12-8-5-9-13-22/h4-13,20,23-25,33H,14-19H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t23-,24-,25+/m0/s1
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57n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036260
PNG
(CHEMBL156424 | {(1S,2R)-1-Benzyl-3-[(3-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)16-17-32(38(35,36)26-15-9-14-25(30)19-26)20-28(33)27(18-23-10-5-3-6-11-23)31-29(34)37-21-24-12-7-4-8-13-24/h3-15,19,22,27-28,33H,16-18,20-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
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61n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036255
PNG
(CHEMBL154197 | [(1S,2R)-3-(Benzenesulfonyl-benzyl-...)
Show SMILES O[C@H](CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H32N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1-20,29-30,34H,21-24H2,(H,32,35)/t29-,30+/m0/s1
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125n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036254
PNG
(CHEMBL155051 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-m...)
Show SMILES CCCS(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H38N2O5S/c1-4-17-34(31,32)28(16-15-21(2)3)19-25(29)24(18-22-11-7-5-8-12-22)27-26(30)33-20-23-13-9-6-10-14-23/h5-14,21,24-25,29H,4,15-20H2,1-3H3,(H,27,30)/t24-,25+/m0/s1
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128n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036264
PNG
(CHEMBL154600 | {(1S,2R)-1-Benzyl-3-[(2-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)28-16-10-9-15-25(28)30)20-27(33)26(19-23-11-5-3-6-12-23)31-29(34)37-21-24-13-7-4-8-14-24/h3-16,22,26-27,33H,17-21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1
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227n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50156071
PNG
(3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide...)
Show SMILES O=C(Nc1cc(nn1-c1ccccc1)-c1ccccc1)c1cccc(c1)C#N
Show InChI InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
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250n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEP from human mGluR5


Bioorg Med Chem Lett 20: 7381-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.036
BindingDB Entry DOI: 10.7270/Q27S7P13
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036263
PNG
(CHEMBL154638 | {(1S,2S)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
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295n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50133557
PNG
(1-[2-(2,6-Dichloro-benzyl)-thiazol-4-yl]-3-morphol...)
Show SMILES Clc1cccc(Cl)c1Cc1nc(NC(=O)NN2CCOCC2)cs1
Show InChI InChI=1S/C15H16Cl2N4O2S/c16-11-2-1-3-12(17)10(11)8-14-18-13(9-24-14)19-15(22)20-21-4-6-23-7-5-21/h1-3,9H,4-8H2,(H2,19,20,22)
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500n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of Tau Protein Kinase II (TPK II)


Bioorg Med Chem Lett 13: 3491-5 (2003)


BindingDB Entry DOI: 10.7270/Q2XG9QHN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036256
PNG
(CHEMBL154798 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C24H34N2O5S/c1-19(2)14-15-26(32(3,29)30)17-23(27)22(16-20-10-6-4-7-11-20)25-24(28)31-18-21-12-8-5-9-13-21/h4-13,19,22-23,27H,14-18H2,1-3H3,(H,25,28)/t22-,23+/m0/s1
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1.87E+3n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50331975
PNG
(1-(4-(2-chloro-4-fluorophenyl)piperazin-1-yl)-2-(p...)
Show SMILES Fc1ccc(N2CCN(CC2)C(=O)COCc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19ClFN3O2/c19-16-11-15(20)1-2-17(16)22-7-9-23(10-8-22)18(24)13-25-12-14-3-5-21-6-4-14/h1-6,11H,7-10,12-13H2
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2.37E+3n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEP from human mGluR5


Bioorg Med Chem Lett 20: 7381-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.036
BindingDB Entry DOI: 10.7270/Q27S7P13
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50453625
PNG
(CHEMBL2110229)
Show SMILES C[C@@H](N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C24H33N3O3/c1-16-13-20(28)14-17(2)21(16)15-22(25)24(30)27(4)18(3)23(29)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,22,28H,8,11-12,15,25H2,1-4H3,(H,26,29)/t18-,22+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Searle

Curated by ChEMBL


Assay Description
Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes


J Med Chem 37: 888-96 (1994)


BindingDB Entry DOI: 10.7270/Q27H1HN2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50036787
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-N-[(R)-1...)
Show SMILES C[C@@H](NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C23H31N3O3/c1-15-12-19(27)13-16(2)20(15)14-21(24)23(29)26-17(3)22(28)25-11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-13,17,21,27H,7,10-11,14,24H2,1-3H3,(H,25,28)(H,26,29)/t17-,21?/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Searle

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes


J Med Chem 37: 888-96 (1994)


BindingDB Entry DOI: 10.7270/Q27H1HN2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50036787
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-N-[(R)-1...)
Show SMILES C[C@@H](NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C23H31N3O3/c1-15-12-19(27)13-16(2)20(15)14-21(24)23(29)26-17(3)22(28)25-11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-13,17,21,27H,7,10-11,14,24H2,1-3H3,(H,25,28)(H,26,29)/t17-,21?/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Searle

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes


J Med Chem 37: 888-96 (1994)


BindingDB Entry DOI: 10.7270/Q27H1HN2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50453625
PNG
(CHEMBL2110229)
Show SMILES C[C@@H](N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C24H33N3O3/c1-16-13-20(28)14-17(2)21(16)15-22(25)24(30)27(4)18(3)23(29)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,22,28H,8,11-12,15,25H2,1-4H3,(H,26,29)/t18-,22+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Searle

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes


J Med Chem 37: 888-96 (1994)


BindingDB Entry DOI: 10.7270/Q27H1HN2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177621
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-thiomo...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCCNc2cc(ccn2)N2CCSCC2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H31N5O5S/c32-26(33)15-19(18-4-5-21-22(13-18)35-17-34-21)14-25-29-23(30-36-25)3-1-2-7-27-24-16-20(6-8-28-24)31-9-11-37-12-10-31/h4-6,8,13,16,19H,1-3,7,9-12,14-15,17H2,(H,27,28)(H,32,33)/t19-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177626
PNG
(3-(benzo[d]oxazol-6-yl)-4-(3-(3-(5,6,7,8-tetrahydr...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2ncoc2c1
Show InChI InChI=1S/C24H25N5O4/c30-23(31)13-17(16-7-9-19-20(11-16)32-14-26-19)12-22-28-21(29-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)27-18/h6-9,11,14,17H,1-5,10,12-13H2,(H,25,27)(H,30,31)
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n/an/a 0.320n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50036802
PNG
((S)-2-Amino-N-cyclopropylmethyl-3-(4-hydroxy-2,6-d...)
Show SMILES C[C@@H](N(CC1CC1)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C27H37N3O3/c1-18-14-23(31)15-19(2)24(18)16-25(28)27(33)30(17-22-11-12-22)20(3)26(32)29-13-7-10-21-8-5-4-6-9-21/h4-6,8-9,14-15,20,22,25,31H,7,10-13,16-17,28H2,1-3H3,(H,29,32)/t20-,25+/m1/s1
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Searle

Curated by ChEMBL


Assay Description
Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes


J Med Chem 37: 888-96 (1994)


BindingDB Entry DOI: 10.7270/Q27H1HN2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177628
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H26N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-27-21(28-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17H,1-5,10,12-14H2,(H,25,26)(H,29,30)/t17-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209124
PNG
((2,2-dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CC1(C)C(CC(O)=O)C1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:8.9,3.3|
Show InChI InChI=1S/C23H28N2O3/c1-23(2)19(14-20(26)27)21(23)15-6-9-18(10-7-15)28-13-11-17-8-5-16-4-3-12-24-22(16)25-17/h5-10,19,21H,3-4,11-14H2,1-2H3,(H,24,25)(H,26,27)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209131
PNG
(4-[3-(2-N-pyridyl)amino]-1-propyloxyphenyl-3-(3-py...)
Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1 |w:4.4|
Show InChI InChI=1S/C23H25N3O3/c27-23(28)16-20(19-5-3-11-24-17-19)15-18-7-9-21(10-8-18)29-14-4-13-26-22-6-1-2-12-25-22/h1-3,5-12,17,20H,4,13-16H2,(H,25,26)(H,27,28)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209132
PNG
((2-{3-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyr...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(F)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H23FN2O3/c22-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-23-21(13)24-16/h3-6,11,15,17H,1-2,7-10,12H2,(H,23,24)(H,25,26)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177626
PNG
(3-(benzo[d]oxazol-6-yl)-4-(3-(3-(5,6,7,8-tetrahydr...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2ncoc2c1
Show InChI InChI=1S/C24H25N5O4/c30-23(31)13-17(16-7-9-19-20(11-16)32-14-26-19)12-22-28-21(29-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)27-18/h6-9,11,14,17H,1-5,10,12-13H2,(H,25,27)(H,30,31)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177629
PNG
(3-(2-cyclopropylthiazol-5-yl)-4-(3-(3-(5,6,7,8-tet...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1cnc(s1)C1CC1
Show InChI InChI=1S/C23H27N5O3S/c29-21(30)12-16(18-13-25-23(32-18)15-6-7-15)11-20-27-19(28-31-20)5-1-4-17-9-8-14-3-2-10-24-22(14)26-17/h8-9,13,15-16H,1-7,10-12H2,(H,24,26)(H,29,30)
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209121
PNG
((2-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)cc1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O3/c24-20(25)13-16-12-19(16)14-4-7-18(8-5-14)26-11-9-17-6-3-15-2-1-10-22-21(15)23-17/h3-8,16,19H,1-2,9-13H2,(H,22,23)(H,24,25)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177621
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-thiomo...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCCNc2cc(ccn2)N2CCSCC2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H31N5O5S/c32-26(33)15-19(18-4-5-21-22(13-18)35-17-34-21)14-25-29-23(30-36-25)3-1-2-7-27-24-16-20(6-8-28-24)31-9-11-37-12-10-31/h4-6,8,13,16,19H,1-3,7,9-12,14-15,17H2,(H,27,28)(H,32,33)/t19-/m0/s1
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n/an/a 0.620n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177618
PNG
(3-(2,3-dihydrobenzofuran-6-yl)-4-(3-(3-(5,6,7,8-te...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H28N4O4/c30-24(31)15-19(18-7-6-16-10-12-32-21(16)13-18)14-23-28-22(29-33-23)5-1-4-20-9-8-17-3-2-11-26-25(17)27-20/h6-9,13,19H,1-5,10-12,14-15H2,(H,26,27)(H,30,31)
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n/an/a 0.630n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177628
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H26N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-27-21(28-33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17H,1-5,10,12-14H2,(H,25,26)(H,29,30)/t17-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177636
PNG
(3-(quinolin-3-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H27N5O3/c32-25(33)15-19(20-13-18-5-1-2-8-22(18)28-16-20)14-24-30-23(31-34-24)9-3-7-21-11-10-17-6-4-12-27-26(17)29-21/h1-2,5,8,10-11,13,16,19H,3-4,6-7,9,12,14-15H2,(H,27,29)(H,32,33)
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n/an/a 0.650n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177616
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-morpho...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCCNc2cc(ccn2)N2CCOCC2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H31N5O6/c32-26(33)15-19(18-4-5-21-22(13-18)36-17-35-21)14-25-29-23(30-37-25)3-1-2-7-27-24-16-20(6-8-28-24)31-9-11-34-12-10-31/h4-6,8,13,16,19H,1-3,7,9-12,14-15,17H2,(H,27,28)(H,32,33)/t19-/m0/s1
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n/an/a 0.740n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177622
PNG
(3-(pyridin-3-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-n...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1cccnc1
Show InChI InChI=1S/C22H25N5O3/c28-21(29)13-17(16-5-2-10-23-14-16)12-20-26-19(27-30-20)7-1-6-18-9-8-15-4-3-11-24-22(15)25-18/h2,5,8-10,14,17H,1,3-4,6-7,11-13H2,(H,24,25)(H,28,29)
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n/an/a 0.770n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177616
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-morpho...)
Show SMILES OC(=O)C[C@H](Cc1nc(CCCCNc2cc(ccn2)N2CCOCC2)no1)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H31N5O6/c32-26(33)15-19(18-4-5-21-22(13-18)36-17-35-21)14-25-29-23(30-37-25)3-1-2-7-27-24-16-20(6-8-28-24)31-9-11-34-12-10-31/h4-6,8,13,16,19H,1-3,7,9-12,14-15,17H2,(H,27,28)(H,32,33)/t19-/m0/s1
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n/an/a 0.780n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50302107
PNG
(CHEMBL567893 | Grassystatin A)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O |r|
Show InChI InChI=1S/C58H95N9O16/c1-30(2)25-38(43(69)29-45(71)64-46(36(12)68)52(74)60-35(11)54(76)66(15)42(27-37-21-18-17-19-22-37)55(77)67-24-20-23-41(67)56(78)81-16)61-51(73)40(28-44(59)70)62-50(72)39(26-31(3)4)63-53(75)48(33(7)8)82-58(80)49(34(9)10)83-57(79)47(32(5)6)65(13)14/h17-19,21-22,30-36,38-43,46-49,68-69H,20,23-29H2,1-16H3,(H2,59,70)(H,60,74)(H,61,73)(H,62,72)(H,63,75)(H,64,71)/t35-,36+,38-,39-,40-,41-,42+,43-,46-,47-,48+,49-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E using MCA-KPILFFRLK(Dnp)-D-R-NH2 as substrate incubated for 10 to 15 mins prior to substrate addition measured every 5 min ...


Bioorg Med Chem 20: 4774-80 (2012)


Article DOI: 10.1016/j.bmc.2012.05.077
BindingDB Entry DOI: 10.7270/Q2JH3N8B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209120
PNG
((2-{3-hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthy...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(O)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O4/c24-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-22-21(13)23-16/h3-6,11,15,17,24H,1-2,7-10,12H2,(H,22,23)(H,25,26)
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50453616
PNG
(CHEMBL2110337)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(OCc2ccccc2)cc1C)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C30H37N3O3/c1-21-17-26(36-20-25-13-8-5-9-14-25)18-22(2)27(21)19-28(31)30(35)33-23(3)29(34)32-16-10-15-24-11-6-4-7-12-24/h4-9,11-14,17-18,23,28H,10,15-16,19-20,31H2,1-3H3,(H,32,34)(H,33,35)/t23-,28+/m1/s1
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n/an/a 0.920n/an/an/an/an/an/a



Searle

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes


J Med Chem 37: 888-96 (1994)


BindingDB Entry DOI: 10.7270/Q27H1HN2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50209120
PNG
((2-{3-hydroxy-4-[2-(5,6,7,8-tetrahydro-1,8-naphthy...)
Show SMILES OC(=O)CC1CC1c1ccc(OCCc2ccc3CCCNc3n2)c(O)c1 |w:6.7,4.3|
Show InChI InChI=1S/C21H24N2O4/c24-18-11-14(17-10-15(17)12-20(25)26)4-6-19(18)27-9-7-16-5-3-13-2-1-8-22-21(13)23-16/h3-6,11,15,17,24H,1-2,7-10,12H2,(H,22,23)(H,25,26)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human intergrin alphavbeta3 receptor by solid phase receptor assay


Bioorg Med Chem 15: 3390-412 (2007)


Article DOI: 10.1016/j.bmc.2007.03.020
BindingDB Entry DOI: 10.7270/Q2057FK0
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177640
PNG
(3-(6-methoxypyridin-3-yl)-4-(3-(3-(5,6,7,8-tetrahy...)
Show SMILES COc1ccc(cn1)C(CC(O)=O)Cc1nc(CCCc2ccc3CCCNc3n2)no1
Show InChI InChI=1S/C23H27N5O4/c1-31-20-10-8-16(14-25-20)17(13-22(29)30)12-21-27-19(28-32-21)6-2-5-18-9-7-15-4-3-11-24-23(15)26-18/h7-10,14,17H,2-6,11-13H2,1H3,(H,24,26)(H,29,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177627
PNG
((S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-methox...)
Show SMILES COc1ccnc(NCCCCc2noc(C[C@@H](CC(O)=O)c3ccc4OCOc4c3)n2)c1
Show InChI InChI=1S/C23H26N4O6/c1-30-17-7-9-25-21(13-17)24-8-3-2-4-20-26-22(33-27-20)11-16(12-23(28)29)15-5-6-18-19(10-15)32-14-31-18/h5-7,9-10,13,16H,2-4,8,11-12,14H2,1H3,(H,24,25)(H,28,29)/t16-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor by SPRA assay


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177624
PNG
(3-(3-fluorophenyl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8...)
Show SMILES OC(=O)CC(Cc1nc(CCCc2ccc3CCCNc3n2)no1)c1cccc(F)c1
Show InChI InChI=1S/C23H25FN4O3/c24-18-6-1-4-16(12-18)17(14-22(29)30)13-21-27-20(28-31-21)8-2-7-19-10-9-15-5-3-11-25-23(15)26-19/h1,4,6,9-10,12,17H,2-3,5,7-8,11,13-14H2,(H,25,26)(H,29,30)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 16: 839-44 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.008
BindingDB Entry DOI: 10.7270/Q28K78NF
More data for this
Ligand-Target Pair
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