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Compile Data Set for Download or QSAR

Found 6289 hits with Last Name = 'william' and Initial = 'd'   
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))		BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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 0.00140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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 0.00150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147793
PNG
(CHEMBL323583 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)
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 0.0130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147788
PNG
(CHEMBL103874 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)
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 0.0180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147809
PNG
(CHEMBL103342 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)
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 0.0330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50356880
PNG
(CHEMBL1915536)
Show SMILES CNC1CN(C1)c1cc(NCC(C)(C)C)nc(N)n1
Show InChI InChI=1S/C13H24N6/c1-13(2,3)8-16-10-5-11(18-12(14)17-10)19-6-9(7-19)15-4/h5,9,15H,6-8H2,1-4H3,(H3,14,16,17,18)
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 0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamas...

Bioorg Med Chem Lett 21: 6596-602 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.125
BindingDB Entry DOI: 10.7270/Q20C4W6C
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50172826
PNG
(CHEMBL426101 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)
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 0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50172842
PNG
(CHEMBL198820 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
Show InChI InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)
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 0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123490
PNG
(CHEMBL143418 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C21H23F2N7O2/c1-13-9-27-19(28-12-21(22,23)16-5-3-4-8-25-16)20(32)30(13)11-18(31)26-10-15-6-7-17(24)29-14(15)2/h3-9H,10-12H2,1-2H3,(H2,24,29)(H,26,31)(H,27,28)
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 0.0420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147812
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM254931
PNG
(US9499542, 14 | US9675594, 14)
Show SMILES Cc1cccc(c1)-c1cc(Nc2ccn(C)n2)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
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 0.0600n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...

J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50172829
PNG
(CHEMBL198735 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
Show InChI InChI=1S/C22H22ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29)
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 0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50172841
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)
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 0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50172839
PNG
(CHEMBL197668 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
Show InChI InChI=1S/C23H17ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h1-10,13-14,29H,11-12H2
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 0.0800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50365855
PNG
(CHEMBL1957843)
Show SMILES CC[C@]1([C@H]2CN(CC3Cc4ccccc4C3O)C[C@@H]12)c1cccc(NS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C24H30N2O3S/c1-3-24(18-8-6-9-19(12-18)25-30(2,28)29)21-14-26(15-22(21)24)13-17-11-16-7-4-5-10-20(16)23(17)27/h4-10,12,17,21-23,25,27H,3,11,13-15H2,1-2H3/t17?,21-,22+,23?,24+
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 0.0800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay

Bioorg Med Chem Lett 22: 2200-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.099
BindingDB Entry DOI: 10.7270/Q2M90958
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088653
PNG
(CHEMBL274152 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc2C[C@@H](CC3CCC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C23H29N5O3/c1-13-8-17-10-18(9-15-4-3-5-15)22(30)27-21(17)23(31)28(13)12-20(29)25-11-16-6-7-19(24)26-14(16)2/h6-8,15,18H,3-5,9-12H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1
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 0.0840n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147801
PNG
(CHEMBL102122 | N-(5-Chloro-2-[1,2,4]triazol-1-yl-b...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H19ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h1-9,13-14H,10-12H2,(H,27,29)(H,28,34)
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 0.0850n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147821
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)
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 0.0960n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Banyu Pharmaceutical Co., Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 1262-70 (1999)


BindingDB Entry DOI: 10.7270/Q2Q52N5Q
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50118528
PNG
(CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...)
Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:6|
Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)
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 0.100n/an/an/an/an/an/an/an/a



Universita' degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)

J Med Chem 45: 4276-81 (2002)


BindingDB Entry DOI: 10.7270/Q20Z72MT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123504
PNG
(CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28)
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 0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50365855
PNG
(CHEMBL1957843)
Show SMILES CC[C@]1([C@H]2CN(CC3Cc4ccccc4C3O)C[C@@H]12)c1cccc(NS(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C24H30N2O3S/c1-3-24(18-8-6-9-19(12-18)25-30(2,28)29)21-14-26(15-22(21)24)13-17-11-16-7-4-5-10-20(16)23(17)27/h4-10,12,17,21-23,25,27H,3,11,13-15H2,1-2H3/t17?,21-,22+,23?,24+
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 0.100n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor

Bioorg Med Chem Lett 22: 2200-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.099
BindingDB Entry DOI: 10.7270/Q2M90958
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM254931
PNG
(US9499542, 14 | US9675594, 14)
Show SMILES Cc1cccc(c1)-c1cc(Nc2ccn(C)n2)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
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 0.100n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...

J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50113783
PNG
((2R,4aS,10aR)-4a-benzyl-2-(chloroethynyl)-1,2,3,4,...)
Show SMILES Oc1ccc2c(CC[C@@H]3C[C@](O)(CC[C@@]23Cc2ccccc2)C#CCl)c1
Show InChI InChI=1S/C23H23ClO2/c24-13-12-22(26)10-11-23(15-17-4-2-1-3-5-17)19(16-22)7-6-18-14-20(25)8-9-21(18)23/h1-5,8-9,14,19,25-26H,6-7,10-11,15-16H2/t19-,22+,23+/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor

J Med Chem 53: 3065-74 (2010)


Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50113782
PNG
((10R,13S,17S)-17-hydroxy-13-methyl-10-(4-methylben...)
Show SMILES CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@]12C |c:29,t:11|
Show InChI InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24?,25?,27-,28+,29-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor

J Med Chem 53: 3065-74 (2010)


Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50582714
PNG
(CHEMBL5075978)
Show SMILES C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cnn(C)c3)nc2n1C |r|
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 0.100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00720
BindingDB Entry DOI: 10.7270/Q2MP5754
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50118528
PNG
(CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...)
Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:6|
Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)
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 0.110n/an/an/an/an/an/an/an/a



Universita' degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%

J Med Chem 45: 4276-81 (2002)


BindingDB Entry DOI: 10.7270/Q20Z72MT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147822
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ncccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)
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 0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50172831
PNG
(CHEMBL198978 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)
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 0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147810
PNG
(CHEMBL100854 | N-(5-Chloro-2-[1,2,4]triazol-1-yl-b...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cncn1
Show InChI InChI=1S/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)
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 0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50172845
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)
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 0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50113780
PNG
((2R,4aS,10aR)-4a-benzyl-2-(prop-1-ynyl)-1,2,3,4,4a...)
Show SMILES CC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)[C@H](CCc3cc(O)ccc23)C1
Show InChI InChI=1S/C24H26O2/c1-2-12-23(26)13-14-24(16-18-6-4-3-5-7-18)20(17-23)9-8-19-15-21(25)10-11-22(19)24/h3-7,10-11,15,20,25-26H,8-9,13-14,16-17H2,1H3/t20-,23-,24+/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor

J Med Chem 53: 3065-74 (2010)


Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50508336
PNG
(CHEMBL4530500)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)c1ccncc1[N+]([O-])=O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C26H28N4O6/c31-19-4-3-15-11-20-26(33)7-5-17(28-24(32)16-6-9-27-12-18(16)30(34)35)23-25(26,21(15)22(19)36-23)8-10-29(20)13-14-1-2-14/h3-4,6,9,12,14,17,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,28,32)/t17-,20-,23+,25+,26-/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay

J Med Chem 62: 561-574 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01158
BindingDB Entry DOI: 10.7270/Q2CN776T
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50118537
PNG
(CHEMBL135391 | Ethyl-carbamic acid 7-chloro-5-phen...)
Show SMILES CCNC(=O)OC1=C(Oc2c(Cl)cccc2-n2cccc12)c1ccccc1 |t:6|
Show InChI InChI=1S/C21H17ClN2O3/c1-2-23-21(25)27-20-17-12-7-13-24(17)16-11-6-10-15(22)19(16)26-18(20)14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,23,25)
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 0.180n/an/an/an/an/an/an/an/a



Universita' degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%

J Med Chem 45: 4276-81 (2002)


BindingDB Entry DOI: 10.7270/Q20Z72MT
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50582715
PNG
(CHEMBL5091909)
Show SMILES C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn[nH]c3)nc2n1C |r|
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 0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00720
BindingDB Entry DOI: 10.7270/Q2MP5754
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50118528
PNG
(CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...)
Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:6|
Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)
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 0.200n/an/an/an/an/an/an/an/a



Universita' degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)

J Med Chem 45: 4276-81 (2002)


BindingDB Entry DOI: 10.7270/Q20Z72MT
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147826
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H19ClF2N8O3/c23-18-10-28-20(29-12-22(24,25)17-7-3-4-8-33(17)36)21(35)31(18)11-19(34)27-9-15-5-1-2-6-16(15)32-14-26-13-30-32/h1-8,10,13-14H,9,11-12H2,(H,27,34)(H,28,29)
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 0.210n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50088660
PNG
(CHEMBL10785 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1cc2C[C@@H](CC3CC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H27N5O3/c1-12-7-16-9-17(8-14-3-4-14)21(29)26-20(16)22(30)27(12)11-19(28)24-10-15-5-6-18(23)25-13(15)2/h5-7,14,17H,3-4,8-11H2,1-2H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1
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 0.210n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50118539
PNG
(CHEMBL136036 | Diethyl-carbamic acid 5-thiophen-2-...)
Show SMILES CCN(CC)C(=O)OC1=C(Oc2cccnc2-n2cccc12)c1cccs1 |t:8|
Show InChI InChI=1S/C20H19N3O3S/c1-3-22(4-2)20(24)26-17-14-8-6-12-23(14)19-15(9-5-11-21-19)25-18(17)16-10-7-13-27-16/h5-13H,3-4H2,1-2H3
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 0.230n/an/an/an/an/an/an/an/a



Universita' degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%

J Med Chem 45: 4276-81 (2002)


BindingDB Entry DOI: 10.7270/Q20Z72MT
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50060938
PNG
(CHEMBL3394847)
Show SMILES COc1cnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c2ccccc12 |r|
Show InChI InChI=1S/C25H25N5O3/c1-17-11-12-18(33-24-20-8-4-3-7-19(20)23(32-2)15-26-24)16-29(17)25(31)21-9-5-6-10-22(21)30-27-13-14-28-30/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17-,18-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R by radioligand displacement assay

Bioorg Med Chem Lett 25: 444-50 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.056
BindingDB Entry DOI: 10.7270/Q2KD20MV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50370389
PNG
(CHEMBL1201843)
Show SMILES Cc1ccc(c(CNC(=O)CN2CC(NC=C2)=NCC(F)(F)c2ccccn2)c1)-n1cncn1 |w:17.18,c:15|
Show InChI InChI=1S/C23H24F2N8O/c1-17-5-6-19(33-16-26-15-31-33)18(10-17)11-29-22(34)13-32-9-8-28-21(12-32)30-14-23(24,25)20-4-2-3-7-27-20/h2-10,15-16H,11-14H2,1H3,(H,28,30)(H,29,34)
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 0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50088657
PNG
(CHEMBL11181 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)C[C@]1(C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C23H31N5O3/c1-13(2)9-23(5)10-17-8-14(3)28(21(30)20(17)27-22(23)31)12-19(29)25-11-16-6-7-18(24)26-15(16)4/h6-8,13H,9-12H2,1-5H3,(H2,24,26)(H,25,29)(H,27,31)/t23-/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.

Bioorg Med Chem Lett 10: 1069-72 (2000)


BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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 0.240n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of [3H]DEX from human glucocorticoid receptor

J Med Chem 53: 3065-74 (2010)


Article DOI: 10.1021/jm901452y
BindingDB Entry DOI: 10.7270/Q2VQ33NH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50172832
PNG
(2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)...)
Show SMILES OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)
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 0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin

Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50052754
PNG
(CHEMBL115740 | Diethyl-carbamic acid 5-phenyl-6-ox...)
Show SMILES CCN(CC)C(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:8|
Show InChI InChI=1S/C23H22N2O3/c1-3-24(4-2)23(26)28-22-19-14-10-16-25(19)18-13-8-9-15-20(18)27-21(22)17-11-6-5-7-12-17/h5-16H,3-4H2,1-2H3
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 0.260n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand

J Med Chem 39: 3435-50 (1996)


Article DOI: 10.1021/jm960251b
BindingDB Entry DOI: 10.7270/Q23B60SK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50123496
PNG
(CHEMBL143138 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
Show InChI InChI=1S/C21H25N7O2/c1-14-11-26-20(24-10-8-17-5-3-4-9-23-17)21(30)28(14)13-19(29)25-12-16-6-7-18(22)27-15(16)2/h3-7,9,11H,8,10,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)
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 0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin (IIa)

J Med Chem 46: 461-73 (2003)


Article DOI: 10.1021/jm020311f
BindingDB Entry DOI: 10.7270/Q2W958J5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50150298
PNG
((S)-1-((R)-2-Cyclohexyl-2-hydroxy-acetyl)-pyrrolid...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C21H30ClN3O3/c22-17-9-8-15(12-23)16(11-17)13-24-20(27)18-7-4-10-25(18)21(28)19(26)14-5-2-1-3-6-14/h8-9,11,14,18-19,26H,1-7,10,12-13,23H2,(H,24,27)/t18-,19+/m0/s1
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 0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against human Thrombin

Bioorg Med Chem Lett 14: 4161-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.030
BindingDB Entry DOI: 10.7270/Q2833RH3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50337483
PNG
(CHEMBL1682777 | N1-(5-chloro-2-(1H-tetrazol-1-yl)b...)
Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C25H31ClN6O2/c1-16(2)13-31(14-17(3)4)25(34)20-9-18(5)8-19(10-20)24(33)27-12-21-11-22(26)6-7-23(21)32-15-28-29-30-32/h6-11,15-17H,12-14H2,1-5H3,(H,27,33)
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 0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50337479
PNG
(CHEMBL1682781 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...)
Show SMILES CC(C)c1ccncc1-c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C24H23ClN6O/c1-15(2)21-6-7-26-13-22(21)17-8-16(3)9-18(10-17)24(32)27-12-19-11-20(25)4-5-23(19)31-14-28-29-30-31/h4-11,13-15H,12H2,1-3H3,(H,27,32)
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 0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
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