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Compile Data Set for Download or QSAR

Found 1314 hits with Last Name = 'roy' and Initial = 'a'   
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
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.160n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in rat brain


Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113787
PNG
(CHEMBL81056 | S-(2-{2-[2-(4-Carbamimidoyl-phenoxy)...)
Show SMILES NC(=N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1
Show InChI InChI=1S/C25H38N4O4/c26-24(27)19-9-11-21(12-10-19)33-15-13-20-8-4-5-14-29(20)25(32)22(28-17-23(30)31)16-18-6-2-1-3-7-18/h9-12,18,20,22,28H,1-8,13-17H2,(H3,26,27)(H,30,31)/t20-,22+/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Sus scrofa)
BDBM50201438
PNG
((+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#6]-[#16])-[#6](-[#8])=O
Show InChI InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
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0.420n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic carboxypeptidase B


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.501n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain


Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113790
PNG
(CHEMBL84389 | S-4-{2-[2-(1-Carbamimidoyl-piperidin...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N)C1CCCCCC1
Show InChI InChI=1S/C25H45N5O4/c1-28(19-8-4-2-3-5-9-19)22(18-23(31)32)24(33)30-14-7-6-10-20(30)13-17-34-21-11-15-29(16-12-21)25(26)27/h19-22H,2-18H2,1H3,(H3,26,27)(H,31,32)/t20-,22-/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50477152
PNG
(CHEMBL393466)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CN3CCN(CCCC(=O)c4ccc(F)cc4)CC3CC2c2ccccc12
Show InChI InChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
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0.643n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat brain


Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113791
PNG
(CHEMBL84229 | S-4-{2-[2-(1-Carbamimidoyl-piperidin...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N)C1CCC=CCC1 |c:32|
Show InChI InChI=1S/C25H43N5O4/c1-28(19-8-4-2-3-5-9-19)22(18-23(31)32)24(33)30-14-7-6-10-20(30)13-17-34-21-11-15-29(16-12-21)25(26)27/h2-3,19-22H,4-18H2,1H3,(H3,26,27)(H,31,32)/t20-,22-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113785
PNG
(CHEMBL309670 | RS-(2-{2-[2-(1-Carbamimidoyl-piperi...)
Show SMILES NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C24H43N5O4/c25-24(26)28-13-9-20(10-14-28)33-15-11-19-8-4-5-12-29(19)23(32)21(27-17-22(30)31)16-18-6-2-1-3-7-18/h18-21,27H,1-17H2,(H3,25,26)(H,30,31)/t19?,21-/m1/s1
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0.960n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470598
PNG
(CHEMBL126050)
Show SMILES Cc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1
Show InChI InChI=1S/C25H28FN3O2/c1-18-2-4-19(5-3-18)16-29-17-25(31-24(29)30)9-12-28(13-10-25)11-8-20-15-27-23-7-6-21(26)14-22(20)23/h2-7,14-15,27H,8-13,16-17H2,1H3
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1n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113799
PNG
(CHEMBL309403 | S-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES NC(=N)N1CCC(CC1)OCC[C@@H]1CCCCN1C(=O)[C@H](CC(O)=O)NC1CCCCCC1
Show InChI InChI=1S/C24H43N5O4/c25-24(26)28-14-10-20(11-15-28)33-16-12-19-9-5-6-13-29(19)23(32)21(17-22(30)31)27-18-7-3-1-2-4-8-18/h18-21,27H,1-17H2,(H3,25,26)(H,30,31)/t19-,21-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470604
PNG
(CHEMBL338825)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccccc5)C(=O)N4)CC3)c2c1
Show InChI InChI=1S/C24H27FN4O/c25-20-6-7-22-21(14-20)19(15-26-22)8-11-28-12-9-24(10-13-28)17-29(23(30)27-24)16-18-4-2-1-3-5-18/h1-7,14-15,26H,8-13,16-17H2,(H,27,30)
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1.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470591
PNG
(CHEMBL124208)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccccc5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C24H26FN3O2/c25-20-6-7-22-21(14-20)19(15-26-22)8-11-27-12-9-24(10-13-27)17-28(23(29)30-24)16-18-4-2-1-3-5-18/h1-7,14-15,26H,8-13,16-17H2
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1.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470590
PNG
(CHEMBL341357)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccccc5)C(=O)C4)CC3)c2c1
Show InChI InChI=1S/C25H28FN3O/c26-21-6-7-23-22(14-21)20(16-27-23)8-11-28-12-9-25(10-13-28)15-24(30)29(18-25)17-19-4-2-1-3-5-19/h1-7,14,16,27H,8-13,15,17-18H2
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1.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113794
PNG
(CHEMBL82658 | RS-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NC1CCCCCCC1
Show InChI InChI=1S/C25H45N5O4/c26-25(27)29-15-11-21(12-16-29)34-17-13-20-10-6-7-14-30(20)24(33)22(18-23(31)32)28-19-8-4-2-1-3-5-9-19/h19-22,28H,1-18H2,(H3,26,27)(H,31,32)/t20?,22-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470583
PNG
(CHEMBL125696)
Show SMILES Fc1cccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c1
Show InChI InChI=1S/C24H25F2N3O2/c25-19-3-1-2-17(12-19)15-29-16-24(31-23(29)30)7-10-28(11-8-24)9-6-18-14-27-22-5-4-20(26)13-21(18)22/h1-5,12-14,27H,6-11,15-16H2
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1.60n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
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1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470596
PNG
(CHEMBL125310)
Show SMILES CC(=O)N(Cc1ccccc1)CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
Show InChI InChI=1S/C25H30FN3O2/c1-19(30)29(17-20-5-3-2-4-6-20)18-25(31)10-13-28(14-11-25)12-9-21-16-27-24-8-7-22(26)15-23(21)24/h2-8,15-16,27,31H,9-14,17-18H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113802
PNG
(5-{2-[2-(1-Carbamimidoyl-piperidin-4-yloxy)-ethyl]...)
Show SMILES CN([C@@H](CCC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N)C1CCCCC1
Show InChI InChI=1S/C25H45N5O4/c1-28(19-7-3-2-4-8-19)22(10-11-23(31)32)24(33)30-15-6-5-9-20(30)14-18-34-21-12-16-29(17-13-21)25(26)27/h19-22H,2-18H2,1H3,(H3,26,27)(H,31,32)/t20-,22-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Carboxypeptidase N catalytic chain


(Homo sapiens (Human))
BDBM50201438
PNG
((+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#6]-[#16])-[#6](-[#8])=O
Show InChI InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human plasma carboxypeptidase N


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113792
PNG
(CHEMBL81521 | S-4-{2-[2-(1-Carbamimidoyl-piperidin...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N)C1CCCCC1
Show InChI InChI=1S/C24H43N5O4/c1-27(18-7-3-2-4-8-18)21(17-22(30)31)23(32)29-13-6-5-9-19(29)12-16-33-20-10-14-28(15-11-20)24(25)26/h18-21H,2-17H2,1H3,(H3,25,26)(H,30,31)/t19-,21-/m0/s1
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2.17n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)
BDBM50470591
PNG
(CHEMBL124208)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccccc5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C24H26FN3O2/c25-20-6-7-22-21(14-20)19(15-26-22)8-11-27-12-9-24(10-13-27)17-28(23(29)30-24)16-18-4-2-1-3-5-18/h1-7,14-15,26H,8-13,16-17H2
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2.5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Tachykinin receptor 2 from guinea pig trachea


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470587
PNG
(CHEMBL124648)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(C(=O)c5ccccc5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C24H24FN3O3/c25-19-6-7-21-20(14-19)18(15-26-21)8-11-27-12-9-24(10-13-27)16-28(23(30)31-24)22(29)17-4-2-1-3-5-17/h1-7,14-15,26H,8-13,16H2
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2.5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis


ACS Med Chem Lett 7: 294-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00451
BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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3.10n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain


Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Plasminogen


(Bos taurus)
BDBM50113792
PNG
(CHEMBL81521 | S-4-{2-[2-(1-Carbamimidoyl-piperidin...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N)C1CCCCC1
Show InChI InChI=1S/C24H43N5O4/c1-27(18-7-3-2-4-8-18)21(17-22(30)31)23(32)29-13-6-5-9-19(29)12-16-33-20-10-14-28(15-11-20)24(25)26/h18-21H,2-17H2,1H3,(H3,25,26)(H,30,31)/t19-,21-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory effect on plasmin in bovine plasma


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470605
PNG
(CHEMBL122169)
Show SMILES Fc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1
Show InChI InChI=1S/C24H25F2N3O2/c25-19-3-1-17(2-4-19)15-29-16-24(31-23(29)30)8-11-28(12-9-24)10-7-18-14-27-22-6-5-20(26)13-21(18)22/h1-6,13-14,27H,7-12,15-16H2
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4n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50201438
PNG
((+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#6]-[#16])-[#6](-[#8])=O
Show InChI InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human TAFIa


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470603
PNG
(CHEMBL124013)
Show SMILES COc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1
Show InChI InChI=1S/C25H28FN3O3/c1-31-21-5-2-18(3-6-21)16-29-17-25(32-24(29)30)9-12-28(13-10-25)11-8-19-15-27-23-7-4-20(26)14-22(19)23/h2-7,14-15,27H,8-13,16-17H2,1H3
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4n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Coagulation factor X


(Bos taurus)
BDBM50113792
PNG
(CHEMBL81521 | S-4-{2-[2-(1-Carbamimidoyl-piperidin...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N)C1CCCCC1
Show InChI InChI=1S/C24H43N5O4/c1-27(18-7-3-2-4-8-18)21(17-22(30)31)23(32)29-13-6-5-9-19(29)12-16-33-20-10-14-28(15-11-20)24(25)26/h18-21H,2-17H2,1H3,(H3,25,26)(H,30,31)/t19-,21-/m0/s1
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4.97n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory effect on Coagulation factor Xa (FXa) from bovine plasma


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470582
PNG
(CHEMBL126043)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)OC1=O
Show InChI InChI=1S/C24H26FN3O4S/c1-17-2-5-20(6-3-17)33(30,31)28-16-24(32-23(28)29)9-12-27(13-10-24)11-8-18-15-26-22-7-4-19(25)14-21(18)22/h2-7,14-15,26H,8-13,16H2,1H3
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5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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5.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting


Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470599
PNG
(CHEMBL330766)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CCN(Cc5ccccc5)C4)CC3)c2c1
Show InChI InChI=1S/C25H30FN3/c26-22-6-7-24-23(16-22)21(17-27-24)8-12-28-13-9-25(10-14-28)11-15-29(19-25)18-20-4-2-1-3-5-20/h1-7,16-17,27H,8-15,18-19H2
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6.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470595
PNG
(CHEMBL122019)
Show SMILES Fc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c(F)c1
Show InChI InChI=1S/C24H24F3N3O2/c25-18-3-4-22-20(11-18)16(13-28-22)5-8-29-9-6-24(7-10-29)15-30(23(31)32-24)14-17-1-2-19(26)12-21(17)27/h1-4,11-13,28H,5-10,14-15H2
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6.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113798
PNG
(CHEMBL82535 | RS-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NC1CCCCC1
Show InChI InChI=1S/C23H41N5O4/c24-23(25)27-13-9-19(10-14-27)32-15-11-18-8-4-5-12-28(18)22(31)20(16-21(29)30)26-17-6-2-1-3-7-17/h17-20,26H,1-16H2,(H3,24,25)(H,29,30)/t18?,20-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470592
PNG
(CHEMBL339311)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5cccc6ccccc56)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C28H28FN3O2/c29-23-8-9-26-25(16-23)21(17-30-26)10-13-31-14-11-28(12-15-31)19-32(27(33)34-28)18-22-6-3-5-20-4-1-2-7-24(20)22/h1-9,16-17,30H,10-15,18-19H2
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7.90n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50470591
PNG
(CHEMBL124208)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccccc5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C24H26FN3O2/c25-20-6-7-22-21(14-20)19(15-26-22)8-11-27-12-9-24(10-13-27)17-28(23(29)30-24)16-18-4-2-1-3-5-18/h1-7,14-15,26H,8-13,16-17H2
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7.90n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Tachykinin receptor 2 from human expressed in CHO cells


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50477152
PNG
(CHEMBL393466)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CN3CCN(CCCC(=O)c4ccc(F)cc4)CC3CC2c2ccccc12
Show InChI InChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
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9.40n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in rat brain


Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113796
PNG
(CHEMBL418923 | S-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES CCC(CC)N[C@@H](CC(O)=O)C(=O)N1CCCC[C@H]1CCOC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H41N5O4/c1-3-16(4-2)25-19(15-20(28)29)21(30)27-11-6-5-7-17(27)10-14-31-18-8-12-26(13-9-18)22(23)24/h16-19,25H,3-15H2,1-2H3,(H3,23,24)(H,28,29)/t17-,19-/m0/s1
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9.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50226610
PNG
((2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]...)
Show SMILES CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
Show InChI InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human TAFIa


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470581
PNG
(CHEMBL341008)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(CCc5ccccc5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C25H28FN3O2/c26-21-6-7-23-22(16-21)20(17-27-23)9-12-28-14-10-25(11-15-28)18-29(24(30)31-25)13-8-19-4-2-1-3-5-19/h1-7,16-17,27H,8-15,18H2
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10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470606
PNG
(CHEMBL446099)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CC(=O)N(Cc5ccccc5)N4)CC3)c2c1
Show InChI InChI=1S/C24H27FN4O/c25-20-6-7-22-21(14-20)19(16-26-22)8-11-28-12-9-24(10-13-28)15-23(30)29(27-24)17-18-4-2-1-3-5-18/h1-7,14,16,26-27H,8-13,15,17H2
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10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470597
PNG
(CHEMBL330826)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccc(Cl)cc5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C24H25ClFN3O2/c25-19-3-1-17(2-4-19)15-29-16-24(31-23(29)30)8-11-28(12-9-24)10-7-18-14-27-22-6-5-20(26)13-21(18)22/h1-6,13-14,27H,7-12,15-16H2
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10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Bos taurus (bovine))
BDBM50109593
PNG
(2-Benzyl-3-mercapto-propionic acid | 2-Mercaptomet...)
Show SMILES OC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic carboxypeptidase A


J Med Chem 50: 6095-103 (2007)


Article DOI: 10.1021/jm0702433
BindingDB Entry DOI: 10.7270/Q2T153CG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50133931
PNG
(1-(4-fluoro-phenyl)-4-(3,4,6,7,12,12a-hexahydro-1H...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1
Show InChI InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2
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13n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain


Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470584
PNG
(CHEMBL125001)
Show SMILES Cc1ccccc1CN1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)OC1=O
Show InChI InChI=1S/C25H28FN3O2/c1-18-4-2-3-5-20(18)16-29-17-25(31-24(29)30)9-12-28(13-10-25)11-8-19-15-27-23-7-6-21(26)14-22(19)23/h2-7,14-15,27H,8-13,16-17H2,1H3
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13n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113793
PNG
(1-(2-Ethanesulfonylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C23H36N6O4S/c1-2-34(32,33)27-19(15-17-7-4-3-5-8-17)22(31)29-12-6-9-20(29)21(30)26-16-18-10-13-28(14-11-18)23(24)25/h3-5,7-8,18-20,27H,2,6,9-16H2,1H3,(H3,24,25)(H,26,30)/t19-,20+/m1/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
Substance-K receptor


(Rattus norvegicus (Rat))
BDBM50470585
PNG
(CHEMBL415518)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccccn5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C23H25FN4O2/c24-18-4-5-21-20(13-18)17(14-26-21)6-10-27-11-7-23(8-12-27)16-28(22(29)30-23)15-19-3-1-2-9-25-19/h1-5,9,13-14,26H,6-8,10-12,15-16H2
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16n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity against tachykinin receptor 2 from rat colon.


J Med Chem 38: 3772-9 (1995)


Article DOI: 10.1021/jm00019a006
BindingDB Entry DOI: 10.7270/Q2JM2DCF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50113788
PNG
(4-{2-[2-(1-Carbamimidoyl-piperidin-4-yloxy)-ethyl]...)
Show SMILES CCN([C@@H](CC(O)=O)C(=O)N1CCCCC1CCOC1CCN(CC1)C(N)=N)C1CCCCC1
Show InChI InChI=1S/C25H45N5O4/c1-2-29(19-8-4-3-5-9-19)22(18-23(31)32)24(33)30-14-7-6-10-20(30)13-17-34-21-11-15-28(16-12-21)25(26)27/h19-22H,2-18H2,1H3,(H3,26,27)(H,31,32)/t20?,22-/m0/s1
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16n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


J Med Chem 45: 2432-53 (2002)


BindingDB Entry DOI: 10.7270/Q2S181VR
More data for this
Ligand-Target Pair
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