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Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'reid' and Initial = 'ja'   
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
Angiotensin II AT1B


(RAT)
BDBM50449917
PNG
(BMS-180560 | CHEMBL2021417)
Show SMILES [Li+].[Li]O.CCCCc1nc(Cl)c(C([O-])=O)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[nH]n1
Show InChI InChI=1S/C24H22ClN7O2.2Li.H2O/c1-2-3-11-20-26-22(25)21(24(33)34)32(20)14-15-7-6-10-18-16(15)12-13-31(18)19-9-5-4-8-17(19)23-27-29-30-28-23;;;/h4-10,12-13H,2-3,11,14H2,1H3,(H,33,34)(H,27,28,29,30);;;1H2/q;2*+1;/p-2
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of thrombin catalytic activity


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449914
PNG
(CHEMBL2079784)
Show SMILES [K+].CCCCc1nc(Cl)c(C(=O)OC(C)OC(C)=O)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C28H27ClN7O4.K/c1-4-5-13-24-30-26(29)25(28(38)40-18(3)39-17(2)37)36(24)16-19-9-8-12-22-20(19)14-15-35(22)23-11-7-6-10-21(23)27-31-33-34-32-27;/h6-12,14-15,18H,4-5,13,16H2,1-3H3;/q-1;+1
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50366331
PNG
(CHEMBL1790055)
Show SMILES CCCCc1nc(Cl)c(C[O-])n1Cc1cccc2n(ccc12)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H23ClN7O/c1-2-3-11-22-26-23(25)21(15-33)32(22)14-16-7-6-10-19-17(16)12-13-31(19)20-9-5-4-8-18(20)24-27-29-30-28-24/h4-10,12-13H,2-3,11,14-15H2,1H3,(H,27,28,29,30)/q-1
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6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449919
PNG
(CHEMBL2021415)
Show SMILES [K+].CCCCc1nc(Cl)c(C(=O)OCC(=O)N(CC)CC)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C30H32ClN8O3.K/c1-4-7-15-25-32-28(31)27(30(41)42-19-26(40)37(5-2)6-3)39(25)18-20-11-10-14-23-21(20)16-17-38(23)24-13-9-8-12-22(24)29-33-35-36-34-29;/h8-14,16-17H,4-7,15,18-19H2,1-3H3;/q-1;+1
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6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449910
PNG
(CHEMBL2079782)
Show SMILES [K+].CCCCOC(=O)c1c(Cl)nc(CCCC)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C28H29ClN7O2.K/c1-3-5-14-24-30-26(29)25(28(37)38-17-6-4-2)36(24)18-19-10-9-13-22-20(19)15-16-35(22)23-12-8-7-11-21(23)27-31-33-34-32-27;/h7-13,15-16H,3-6,14,17-18H2,1-2H3;/q-1;+1
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7.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107463
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
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8.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin II AT1B


(RAT)
BDBM50449912
PNG
(CHEMBL2079781)
Show SMILES [K+].CCCCc1nc(Cl)c(C(=O)OC(OC(=O)C(C)(C)C)C(C)C)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C33H37ClN7O4.K/c1-7-8-16-26-35-28(34)27(30(42)44-31(20(2)3)45-32(43)33(4,5)6)41(26)19-21-12-11-15-24-22(21)17-18-40(24)25-14-10-9-13-23(25)29-36-38-39-37-29;/h9-15,17-18,20,31H,7-8,16,19H2,1-6H3;/q-1;+1
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8.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449909
PNG
(CHEMBL2079769)
Show SMILES [K+].CCCCc1nc(Cl)c(C(=O)OC(OC(=O)C(C)C)C(C)C)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C32H35ClN7O4.K/c1-6-7-15-26-34-28(33)27(31(42)44-32(20(4)5)43-30(41)19(2)3)40(26)18-21-11-10-14-24-22(21)16-17-39(24)25-13-9-8-12-23(25)29-35-37-38-36-29;/h8-14,16-17,19-20,32H,6-7,15,18H2,1-5H3;/q-1;+1
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13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449918
PNG
(BMS-181688 | CHEMBL2021416)
Show SMILES [K+].CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C26H25ClN7O2.K/c1-3-5-13-22-28-24(27)23(26(35)36-4-2)34(22)16-17-9-8-12-20-18(17)14-15-33(20)21-11-7-6-10-19(21)25-29-31-32-30-25;/h6-12,14-15H,3-5,13,16H2,1-2H3;/q-1;+1
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449920
PNG
(CHEMBL2079768)
Show SMILES [K+].CCCCc1nc(Cl)c(C(=O)OC(OC(=O)CC)C(C)C)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C31H33ClN7O4.K/c1-5-7-15-25-33-28(32)27(30(41)43-31(19(3)4)42-26(40)6-2)39(25)18-20-11-10-14-23-21(20)16-17-38(23)24-13-9-8-12-22(24)29-34-36-37-35-29;/h8-14,16-17,19,31H,5-7,15,18H2,1-4H3;/q-1;+1
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449911
PNG
(CHEMBL2079770)
Show SMILES [K+].CCCCc1nc(Cl)c(C(=O)Oc2ccc3CCCc3c2)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[n-]n1
Show InChI InChI=1S/C33H29ClN7O2.K/c1-2-3-14-29-35-31(34)30(33(42)43-24-16-15-21-8-6-9-22(21)19-24)41(29)20-23-10-7-13-27-25(23)17-18-40(27)28-12-5-4-11-26(28)32-36-38-39-37-32;/h4-5,7,10-13,15-19H,2-3,6,8-9,14,20H2,1H3;/q-1;+1
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449915
PNG
(CHEMBL2021419)
Show SMILES [Na+].O[Na].CCCCc1nc(c(C([O-])=O)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[nH]n1)C(F)(F)F
Show InChI InChI=1S/C25H22F3N7O2.2Na.H2O/c1-2-3-11-20-29-22(25(26,27)28)21(24(36)37)35(20)14-15-7-6-10-18-16(15)12-13-34(18)19-9-5-4-8-17(19)23-30-32-33-31-23;;;/h4-10,12-13H,2-3,11,14H2,1H3,(H,36,37)(H,30,31,32,33);;;1H2/q;2*+1;/p-2
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79n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50282240
PNG
(CHEMBL288691 | Lithium; 2-[4-(2-butyl-5-hydroxymet...)
Show SMILES CCCCc1ncc(CO)n1Cc1cccc2n(ccc12)-c1ccccc1C([O-])=O
Show InChI InChI=1S/C24H25N3O3/c1-2-3-11-23-25-14-18(16-28)27(23)15-17-7-6-10-21-19(17)12-13-26(21)22-9-5-4-8-20(22)24(29)30/h4-10,12-14,28H,2-3,11,15-16H2,1H3,(H,29,30)/p-1
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79n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Competitive kinetic for thrombin inhibition Ki was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50282248
PNG
(CHEMBL287065 | Lithium; 2-[5-(2-butyl-5-hydroxymet...)
Show SMILES CCCCc1ncc(CO)n1Cc1ccc2n(ccc2c1)-c1ccccc1C([O-])=O
Show InChI InChI=1S/C24H25N3O3/c1-2-3-8-23-25-14-19(16-28)27(23)15-17-9-10-21-18(13-17)11-12-26(21)22-7-5-4-6-20(22)24(29)30/h4-7,9-14,28H,2-3,8,15-16H2,1H3,(H,29,30)/p-1
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760n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50449916
PNG
(CHEMBL2021418)
Show SMILES [Li+].[Li]O.CCCCc1nc(Cl)c(C([O-])=O)n1Cc1cccc2n(c(Br)c(Br)c12)-c1ccccc1-c1nn[nH]n1 |(16.45,-8.34,;18.81,-10.28,;20.35,-10.28,;2.91,-6.88,;4.05,-7.9,;5.51,-7.43,;6.65,-8.47,;8.11,-7.99,;8.6,-6.52,;10.13,-6.52,;11.04,-5.28,;10.62,-7.99,;12.08,-8.47,;13.22,-7.44,;12.38,-9.97,;9.36,-8.89,;10.46,-9.98,;10.46,-11.52,;9.11,-12.27,;9.09,-13.81,;10.43,-14.59,;11.78,-13.81,;13.29,-14.15,;14.12,-13.05,;15.59,-12.58,;13.24,-11.8,;13.71,-10.34,;11.78,-12.28,;13.33,-15.7,;12.01,-16.51,;12.06,-18.05,;13.4,-18.78,;14.7,-17.97,;14.66,-16.44,;15.98,-15.62,;16.1,-14.08,;17.58,-13.72,;18.4,-15.03,;17.4,-16.21,)|
Show InChI InChI=1S/C24H20Br2ClN7O2.2Li.H2O/c1-2-3-11-17-28-22(27)20(24(35)36)33(17)12-13-7-6-10-16-18(13)19(25)21(26)34(16)15-9-5-4-8-14(15)23-29-31-32-30-23;;;/h4-10H,2-3,11-12H2,1H3,(H,35,36)(H,29,30,31,32);;;1H2/q;2*+1;/p-2
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840n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50282244
PNG
(2-Butyl-3-{1-[2-(2H-tetrazol-5-yl)-phenyl]-1H-indo...)
Show SMILES CCCCc1ncc(C(O)=O)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H23N7O2/c1-2-3-11-22-25-14-21(24(32)33)31(22)15-16-7-6-10-19-17(16)12-13-30(19)20-9-5-4-8-18(20)23-26-28-29-27-23/h4-10,12-14H,2-3,11,15H2,1H3,(H,32,33)(H,26,27,28,29)
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3.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50282254
PNG
(CHEMBL36259 | Potassium; 2-[6-(2-butyl-4-chloro-5-...)
Show SMILES CCCCc1nc(Cl)c(C=O)n1Cc1ccc2nc(oc2c1)-c1ccccc1C([O-])=O
Show InChI InChI=1S/C23H20ClN3O4/c1-2-3-8-20-26-21(24)18(13-28)27(20)12-14-9-10-17-19(11-14)31-22(25-17)15-6-4-5-7-16(15)23(29)30/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,29,30)/p-1
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6.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM50449917
PNG
(BMS-180560 | CHEMBL2021417)
Show SMILES [Li+].[Li]O.CCCCc1nc(Cl)c(C([O-])=O)n1Cc1cccc2n(ccc12)-c1ccccc1-c1nn[nH]n1
Show InChI InChI=1S/C24H22ClN7O2.2Li.H2O/c1-2-3-11-20-26-22(25)21(24(33)34)32(20)14-15-7-6-10-18-16(15)12-13-31(18)19-9-5-4-8-17(19)23-27-29-30-28-23;;;/h4-10,12-13H,2-3,11,14H2,1H3,(H,33,34)(H,27,28,29,30);;;1H2/q;2*+1;/p-2
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6.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Receptor binding affinity for Angiotensin II receptor, type 2 determined


Bioorg Med Chem Lett 4: 145-150 (1994)


Article DOI: 10.1016/S0960-894X(01)81137-9
BindingDB Entry DOI: 10.7270/Q2V988KF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50281226
PNG
(CHEMBL328736 | N-[(S)-1-[(2R,3S)-4-((R)-Butylsulfa...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C35H57N5O8S2/c1-5-6-17-38-50(47,48)23-31(41)32(42)29(19-26-15-11-8-12-16-26)39-34(44)30(20-28-21-36-24-37-28)40-33(43)27(18-25-13-9-7-10-14-25)22-49(45,46)35(2,3)4/h7,9-10,13-14,21,24,26-27,29-32,38,41-42H,5-6,8,11-12,15-20,22-23H2,1-4H3,(H,36,37)(H,39,44)(H,40,43)/t27-,29+,30+,31+,32-/m1/s1
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n/an/a 0.350n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7


Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50403291
PNG
(CHEMBL69836)
Show SMILES OC(=O)CN1C[C@H](SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C23H26N2O4S2/c26-21(27)13-25-12-20(17-9-5-2-6-10-17)31-15-19(23(25)29)24-22(28)18(14-30)11-16-7-3-1-4-8-16/h1-10,18-20,30H,11-15H2,(H,24,28)(H,26,27)/t18-,19+,20+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50403250
PNG
(CHEMBL51780)
Show SMILES OC(=O)CN1c2ccccc2SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O
Show InChI InChI=1S/C21H22N2O4S2/c24-19(25)11-23-17-8-4-5-9-18(17)29-13-16(21(23)27)22-20(26)15(12-28)10-14-6-2-1-3-7-14/h1-9,15-16,28H,10-13H2,(H,22,26)(H,24,25)/t15-,16+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50281231
PNG
((S)-4-Methyl-2-[(S)-2-(2-methyl-propane-2-sulfonyl...)
Show SMILES CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C35H61N3O8S2/c1-7-8-19-36-48(45,46)24-31(39)32(40)29(22-27-17-13-10-14-18-27)37-34(42)30(20-25(2)3)38-33(41)28(21-26-15-11-9-12-16-26)23-47(43,44)35(4,5)6/h9,11-12,15-16,25,27-32,36,39-40H,7-8,10,13-14,17-24H2,1-6H3,(H,37,42)(H,38,41)/t28-,29+,30+,31+,32-/m1/s1
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n/an/a 1.70n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7


Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of thrombin was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50403294
PNG
(CHEMBL305020)
Show SMILES OC(=O)CN1CCSC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O
Show InChI InChI=1S/C17H22N2O4S2/c20-15(21)9-19-6-7-25-11-14(17(19)23)18-16(22)13(10-24)8-12-4-2-1-3-5-12/h1-5,13-14,24H,6-11H2,(H,18,22)(H,20,21)/t13-,14+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50403299
PNG
(CHEMBL305050)
Show SMILES OC(=O)CN1[C@H](SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C22H24N2O4S2/c25-19(26)12-24-21(28)18(14-30-22(24)16-9-5-2-6-10-16)23-20(27)17(13-29)11-15-7-3-1-4-8-15/h1-10,17-18,22,29H,11-14H2,(H,23,27)(H,25,26)/t17-,18+,22-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50403298
PNG
(CHEMBL71769)
Show SMILES OC(=O)CN1[C@@H](SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C22H24N2O4S2/c25-19(26)12-24-21(28)18(14-30-22(24)16-9-5-2-6-10-16)23-20(27)17(13-29)11-15-7-3-1-4-8-15/h1-10,17-18,22,29H,11-14H2,(H,23,27)(H,25,26)/t17-,18+,22+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50404846
PNG
(CHEMBL311525)
Show SMILES C[C@H](CS)C(=O)N1[C@@H](CCC1=O)C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-5(4-15)8(12)10-6(9(13)14)2-3-7(10)11/h5-6,15H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate


J Med Chem 25: 250-8 (1982)


BindingDB Entry DOI: 10.7270/Q28053SJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107461
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O4S/c29-28(30)33-16-13-22(14-17-33)19-31-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32H,7,12-20H2,(H3,29,30)(H,31,35)/t24-,25+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50281229
PNG
(1H-Indole-2-carboxylic acid [(S)-1-[4-((S,S,R)-but...)
Show SMILES CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C30H44N6O6S/c1-2-3-13-33-43(41,42)18-27(37)28(38)24(14-20-9-5-4-6-10-20)35-30(40)26(16-22-17-31-19-32-22)36-29(39)25-15-21-11-7-8-12-23(21)34-25/h7-8,11-12,15,17,19-20,24,26-28,33-34,37-38H,2-6,9-10,13-14,16,18H2,1H3,(H,31,32)(H,35,40)(H,36,39)/t24-,26-,27+,28+/m0/s1
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n/an/a 11n/an/an/an/a7.0n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human renal renin at pH 7


Bioorg Med Chem Lett 3: 2739-2744 (1993)


Article DOI: 10.1016/S0960-894X(01)80755-1
BindingDB Entry DOI: 10.7270/Q2Q52PJ2
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403301
PNG
(CHEMBL71496)
Show SMILES C[C@@H]1SCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C17H22N2O4S2/c1-11-19(10-15(20)21)17(23)13(7-8-25-11)18-16(22)14(24)9-12-5-3-2-4-6-12/h2-6,11,13-14,24H,7-10H2,1H3,(H,18,22)(H,20,21)/t11-,13-,14-/m0/s1
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n/an/a 11.7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107445
PNG
((S)-4-((S)-2-{[((S)-1-Carbamimidoyl-piperidine-3-c...)
Show SMILES COC(=O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C1)C(N)=N
Show InChI InChI=1S/C27H36N6O6S/c1-39-24(34)15-23(31-40(37,38)22-11-10-18-6-2-3-7-19(18)14-22)26(36)33-13-5-9-21(33)16-30-25(35)20-8-4-12-32(17-20)27(28)29/h2-3,6-7,10-11,14,20-21,23,31H,4-5,8-9,12-13,15-17H2,1H3,(H3,28,29)(H,30,35)/t20-,21-,23-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403259
PNG
(CHEMBL298388)
Show SMILES OC(=O)CN1c2ccccc2SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
Show InChI InChI=1S/C20H20N2O4S2/c23-18(24)11-22-15-8-4-5-9-17(15)28-12-14(20(22)26)21-19(25)16(27)10-13-6-2-1-3-7-13/h1-9,14,16,27H,10-12H2,(H,21,25)(H,23,24)/t14-,16-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107455
PNG
(4-Carbamimidoyl-N-{(S)-1-[(S)-3-hydroxy-2-(naphtha...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29N5O5S/c27-24(28)18-7-9-19(10-8-18)25(33)29-15-21-6-3-13-31(21)26(34)23(16-32)30-37(35,36)22-12-11-17-4-1-2-5-20(17)14-22/h1-2,4-5,7-12,14,21,23,30,32H,3,6,13,15-16H2,(H3,27,28)(H,29,33)/t21-,23-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403305
PNG
(CHEMBL71351)
Show SMILES CC1(C)CSC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(O)=O
Show InChI InChI=1S/C18H24N2O4S2/c1-18(2)11-26-10-13(17(24)20(18)9-15(21)22)19-16(23)14(25)8-12-6-4-3-5-7-12/h3-7,13-14,25H,8-11H2,1-2H3,(H,19,23)(H,21,22)/t13-,14-/m0/s1
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n/an/a 13.8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403250
PNG
(CHEMBL51780)
Show SMILES OC(=O)CN1c2ccccc2SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O
Show InChI InChI=1S/C21H22N2O4S2/c24-19(25)11-23-17-8-4-5-9-18(17)29-13-16(21(23)27)22-20(26)15(12-28)10-14-6-2-1-3-7-14/h1-9,15-16,28H,10-13H2,(H,22,26)(H,24,25)/t15-,16+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rt after 3 min incubation with compound


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403295
PNG
(CHEMBL67924)
Show SMILES OC(=O)CN1[C@H](SC[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C21H22N2O4S2/c24-18(25)12-23-20(27)16(13-29-21(23)15-9-5-2-6-10-15)22-19(26)17(28)11-14-7-3-1-4-8-14/h1-10,16-17,21,28H,11-13H2,(H,22,26)(H,24,25)/t16-,17+,21-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate


J Med Chem 25: 250-8 (1982)


BindingDB Entry DOI: 10.7270/Q28053SJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403293
PNG
(CHEMBL304148)
Show SMILES OC(=O)CN1[C@@H](CSC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C23H26N2O4S2/c26-21(27)12-25-20(17-9-5-2-6-10-17)15-31-14-19(23(25)29)24-22(28)18(13-30)11-16-7-3-1-4-8-16/h1-10,18-20,30H,11-15H2,(H,24,28)(H,26,27)/t18-,19+,20+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403292
PNG
(CHEMBL71538)
Show SMILES OC(=O)CN1[C@H](SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C21H22N2O4S2/c24-18(25)12-23-20(27)16(13-29-21(23)15-9-5-2-6-10-15)22-19(26)17(28)11-14-7-3-1-4-8-14/h1-10,16-17,21,28H,11-13H2,(H,22,26)(H,24,25)/t16-,17-,21+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403304
PNG
(CHEMBL420192)
Show SMILES OC(=O)CN1[C@@H](CSC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C22H24N2O4S2/c25-20(26)12-24-18(16-9-5-2-6-10-16)14-30-13-17(22(24)28)23-21(27)19(29)11-15-7-3-1-4-8-15/h1-10,17-19,29H,11-14H2,(H,23,27)(H,25,26)/t17-,18-,19-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107446
PNG
(1-Carbamimidoyl-piperidine-3-carboxylic acid {(S)-...)
Show SMILES NC(=N)N1CCCC(C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19?,20-,22-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50403291
PNG
(CHEMBL69836)
Show SMILES OC(=O)CN1C[C@H](SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C23H26N2O4S2/c26-21(27)13-25-12-20(17-9-5-2-6-10-17)31-15-19(23(25)29)24-22(28)18(14-30)11-16-7-3-1-4-8-16/h1-10,18-20,30H,11-15H2,(H,24,28)(H,26,27)/t18-,19+,20+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Bioorg Med Chem Lett 4: 2193-2198 (1994)


Article DOI: 10.1016/S0960-894X(00)80070-0
BindingDB Entry DOI: 10.7270/Q2F47Q9D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
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