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Compile Data Set for Download or QSAR

Found 311 hits with Last Name = 'mcelroy' and Initial = 'ab'   
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
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
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
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
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))		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))		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
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
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
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
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))		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
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))		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
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
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
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
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
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))		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
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
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
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
Prothrombin


(Homo sapiens (Human))		BDBM50113801
PNG
(CHEMBL81436 | RS-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NCC1CCCCC1
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(16-22(30)31)27-17-18-6-2-1-3-7-18/h18-21,27H,1-17H2,(H3,25,26)(H,30,31)/t19?,21-/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
Substance-K receptor


(Rattus norvegicus (Rat))		BDBM50470608
PNG
(CHEMBL338030)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(Cc5ccc6ccccc6c5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C28H28FN3O2/c29-24-7-8-26-25(16-24)23(17-30-26)9-12-31-13-10-28(11-14-31)19-32(27(33)34-28)18-20-5-6-21-3-1-2-4-22(21)15-20/h1-8,15-17,30H,9-14,18-19H2
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 20n/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))		BDBM50470601
PNG
(CHEMBL123731)
Show SMILES Fc1ccc2[nH]cc(CCN3CCC4(CN(C(c5ccccc5)c5ccccc5)C(=O)O4)CC3)c2c1
Show InChI InChI=1S/C30H30FN3O2/c31-25-11-12-27-26(19-25)24(20-32-27)13-16-33-17-14-30(15-18-33)21-34(29(35)36-30)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,19-20,28,32H,13-18,21H2
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 20n/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))		BDBM50470607
PNG
(CHEMBL124624)
Show SMILES CC(N1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)OC1=O)c1ccccc1
Show InChI InChI=1S/C25H28FN3O2/c1-18(19-5-3-2-4-6-19)29-17-25(31-24(29)30)10-13-28(14-11-25)12-9-20-16-27-23-8-7-21(26)15-22(20)23/h2-8,15-16,18,27H,9-14,17H2,1H3
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 20n/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))		BDBM50113795
PNG
(CHEMBL81251 | RS-4-{2-[2-(1-Carbamimidoyl-piperidi...)
Show SMILES NC(=N)N1CCC(CC1)OCCC1CCCCN1C(=O)[C@H](CC(O)=O)NC1CCCC1
Show InChI InChI=1S/C22H39N5O4/c23-22(24)26-12-8-18(9-13-26)31-14-10-17-7-3-4-11-27(17)21(30)19(15-20(28)29)25-16-5-1-2-6-16/h16-19,25H,1-15H2,(H3,23,24)(H,28,29)/t17?,19-/m0/s1
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 32n/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))		BDBM50226605
PNG
((+/-)-5-amino-2-((1-propyl-1H-imidazol-4-yl)methyl...)
Show SMILES CCCn1cnc(CC(CCCN)C(O)=O)c1 |w:8.8|
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)
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 46n/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
Prothrombin


(Homo sapiens (Human))		BDBM50113786
PNG
(4-{2-[1-(2-Amino-3-phenyl-propionyl)-piperidin-2-y...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCCC1CCOC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H35N5O2/c23-20(16-17-6-2-1-3-7-17)21(28)27-12-5-4-8-18(27)11-15-29-19-9-13-26(14-10-19)22(24)25/h1-3,6-7,18-20H,4-5,8-16,23H2,(H3,24,25)/t18?,20-/m1/s1
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 56n/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))		BDBM50226598
PNG
((S)-2-(2-aminoethylamino)-3-(1-butyl-1H-imidazol-4...)
Show SMILES CCCCn1cnc(C[C@H](NCCN)C(O)=O)c1
Show InChI InChI=1S/C12H22N4O2/c1-2-3-6-16-8-10(15-9-16)7-11(12(17)18)14-5-4-13/h8-9,11,14H,2-7,13H2,1H3,(H,17,18)/t11-/m0/s1
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 70n/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))		BDBM50470589
PNG
(CHEMBL331011)
Show SMILES COC(=O)c1cccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c1
Show InChI InChI=1S/C26H28FN3O4/c1-33-24(31)19-4-2-3-18(13-19)16-30-17-26(34-25(30)32)8-11-29(12-9-26)10-7-20-15-28-23-6-5-21(27)14-22(20)23/h2-6,13-15,28H,7-12,16-17H2,1H3
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 79n/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))		BDBM50226606
PNG
((S)-2-(2-aminoethylamino)-3-(1-propyl-1H-imidazol-...)
Show SMILES CCCn1cnc(C[C@H](NCCN)C(O)=O)c1
Show InChI InChI=1S/C11H20N4O2/c1-2-5-15-7-9(14-8-15)6-10(11(16)17)13-4-3-12/h7-8,10,13H,2-6,12H2,1H3,(H,16,17)/t10-/m0/s1
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 84n/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
Serine protease 1


(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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 89n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human trypsin.

J Med Chem 45: 2432-53 (2002)


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