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Compile Data Set for Download or QSAR

Found 11030 hits with Last Name = 'yan' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin II AT1B


(RAT)
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292202
PNG
(CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N
Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)
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0.00100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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)
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292203
PNG
(CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1 |w:26.29,c:7|
Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)
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0.00200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133524
PNG
(CHEMBL419773 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
Show InChI InChI=1S/C21H20Cl2F2N6O3/c22-15-5-4-13(8-26)14(7-15)9-27-18(32)11-30-17(23)10-28-19(20(30)33)29-12-21(24,25)16-3-1-2-6-31(16)34/h1-7,10H,8-9,11-12,26H2,(H,27,32)(H,28,29)
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0.00340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126826
PNG
(US8785467, 1-29)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29)
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0.00820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126825
PNG
(US8785467, 1-27)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4[nH]3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H23ClN6OS/c1-12-19(22)27-21(28-20(12)23-11-17-13(2)24-14(3)30-17)29-10-6-9-18-25-15-7-4-5-8-16(15)26-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,25,26)(H,23,27,28)
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131480
PNG
((S)-20-Benzyl-8,25-dichloro-18-methyl-12-oxa-1,4,1...)
Show SMILES CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(N[C@@H](Cc3ccccc3)C1)c2=O
Show InChI InChI=1S/C28H33Cl2N5O3/c1-34-12-6-3-7-13-38-24-11-10-22(29)15-21(24)16-31-26(36)19-35-25(30)17-32-27(28(35)37)33-23(18-34)14-20-8-4-2-5-9-20/h2,4-5,8-11,15,17,23H,3,6-7,12-14,16,18-19H2,1H3,(H,31,36)(H,32,33)/t23-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50125967
PNG
(CHEMBL3627846)
Show SMILES Cc1ccc2c(c1)nc(CCN1C(=O)c3ccccc3C1=O)n(-c1ccc3n(C)ncc3c1)c2=O
Show InChI InChI=1S/C27H21N5O3/c1-16-7-9-21-22(13-16)29-24(11-12-31-25(33)19-5-3-4-6-20(19)26(31)34)32(27(21)35)18-8-10-23-17(14-18)15-28-30(23)2/h3-10,13-15H,11-12H2,1-2H3
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0.0250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292196
PNG
(CHEMBL195366 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Show InChI InChI=1S/C22H22ClF2N5O2/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30(18)32)29-14-22(24,25)19-5-1-2-9-27-19/h1-10,29H,11-14,26H2,(H,28,31)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50122190
PNG
(CHEMBL296737 | N-(5-chloro-2-ethylcarbamoylmethoxy...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C26H29ClN4O6S/c1-3-28-25(33)16-37-23-12-10-21(27)13-20(23)14-29-24(32)15-31-18(2)9-11-22(26(31)34)30-38(35,36)17-19-7-5-4-6-8-19/h4-13,30H,3,14-17H2,1-2H3,(H,28,33)(H,29,32)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126827
PNG
(US8785467, 1-32)
Show SMILES Cc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H21ClN6O2S/c1-12-18(22)27-21(28-19(12)24-11-16-13(2)25-14(3)31-16)30-10-9-29-17-7-6-15-5-4-8-23-20(15)26-17/h4-8H,9-11H2,1-3H3,(H,24,27,28)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50122190
PNG
(CHEMBL296737 | N-(5-chloro-2-ethylcarbamoylmethoxy...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C26H29ClN4O6S/c1-3-28-25(33)16-37-23-12-10-21(27)13-20(23)14-29-24(32)15-31-18(2)9-11-22(26(31)34)30-38(35,36)17-19-7-5-4-6-8-19/h4-13,30H,3,14-17H2,1-2H3,(H,28,33)(H,29,32)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin in human plasma


Bioorg Med Chem Lett 13: 161-4 (2002)


BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50164260
PNG
((S)-1-(7-Chloro-5-hydroxy-5H-indeno[1,2-b]pyridine...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc12
Show InChI InChI=1S/C26H24Cl2N4O3/c27-17-6-5-15(13-29)16(11-17)14-31-24(33)22-4-2-10-32(22)25(34)26(35)20-3-1-9-30-23(20)19-8-7-18(28)12-21(19)26/h1,3,5-9,11-12,22,35H,2,4,10,13-14,29H2,(H,31,33)/t22-,26?/m0/s1
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0.0420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor II (thrombin) of human


J Med Chem 48: 2282-93 (2005)


Article DOI: 10.1021/jm049423s
BindingDB Entry DOI: 10.7270/Q2BR8RPD
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50164260
PNG
((S)-1-(7-Chloro-5-hydroxy-5H-indeno[1,2-b]pyridine...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc12
Show InChI InChI=1S/C26H24Cl2N4O3/c27-17-6-5-15(13-29)16(11-17)14-31-24(33)22-4-2-10-32(22)25(34)26(35)20-3-1-9-30-23(20)19-8-7-18(28)12-21(19)26/h1,3,5-9,11-12,22,35H,2,4,10,13-14,29H2,(H,31,33)/t22-,26?/m0/s1
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0.0420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor II (thrombin) of human


J Med Chem 48: 2282-93 (2005)


Article DOI: 10.1021/jm049423s
BindingDB Entry DOI: 10.7270/Q2BR8RPD
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50253328
PNG
((S)-N-(4-((2-amino-4,5,6,7-tetrahydrobenzo[d]thiaz...)
Show SMILES CCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1 |r|
Show InChI InChI=1S/C25H32N4OS/c1-2-14-29(21-11-12-22-23(17-21)31-25(26)28-22)15-6-5-13-27-24(30)20-10-9-18-7-3-4-8-19(18)16-20/h3-4,7-10,16,21H,2,5-6,11-15,17H2,1H3,(H2,26,28)(H,27,30)/t21-/m0/s1
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0.0430n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum


J Med Chem 51: 5905-8 (2008)


Article DOI: 10.1021/jm800471h
BindingDB Entry DOI: 10.7270/Q2FN161H
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133529
PNG
(CHEMBL420682 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H25ClN4O4S/c1-16-7-10-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)26-13-19-11-20(24)9-8-18(19)12-25/h2-11,27H,12-15,25H2,1H3,(H,26,29)
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0.0460n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50124648
PNG
(CHEMBL3622901)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3cn4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H23ClN6OS/c1-13-19(22)26-21(27-20(13)23-11-17-14(2)24-15(3)30-17)29-10-6-7-16-12-28-9-5-4-8-18(28)25-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,23,26,27)
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0.0470n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292200
PNG
(2-[3-Chloro-6-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES ON1C(CCC(Cl)=C1CC(=O)NCc1cc(Cl)ccc1-n1cncn1)=NCC(F)(F)c1ccccn1 |w:25.28,c:6|
Show InChI InChI=1S/C23H21Cl2F2N7O2/c24-16-4-6-18(33-14-28-13-32-33)15(9-16)11-30-22(35)10-19-17(25)5-7-21(34(19)36)31-12-23(26,27)20-3-1-2-8-29-20/h1-4,6,8-9,13-14,36H,5,7,10-12H2,(H,30,35)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133521
PNG
(CHEMBL116202 | N-[2-(2-Amino-ethyl)-5-chloro-benzy...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
Show InChI InChI=1S/C24H27ClN4O4S/c1-17-7-10-22(28-34(32,33)16-18-5-3-2-4-6-18)24(31)29(17)15-23(30)27-14-20-13-21(25)9-8-19(20)11-12-26/h2-10,13,28H,11-12,14-16,26H2,1H3,(H,27,30)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131464
PNG
((S)-20-Benzyl-8,25-dichloro-12,15-dioxa-1,4,18,21,...)
Show SMILES Clc1ccc2OCCOCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C26H29Cl2N5O4/c27-20-6-7-22-19(13-20)14-30-24(34)17-33-23(28)16-31-25(26(33)35)32-21(12-18-4-2-1-3-5-18)15-29-8-9-36-10-11-37-22/h1-7,13,16,21,29H,8-12,14-15,17H2,(H,30,34)(H,31,32)/t21-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131460
PNG
((S)-20-Benzyl-8,25-dichloro-12-oxa-1,4,18,21,23-pe...)
Show SMILES Clc1ccc2OCCCCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C27H31Cl2N5O3/c28-21-9-10-23-20(14-21)15-31-25(35)18-34-24(29)17-32-26(27(34)36)33-22(13-19-7-3-1-4-8-19)16-30-11-5-2-6-12-37-23/h1,3-4,7-10,14,17,22,30H,2,5-6,11-13,15-16,18H2,(H,31,35)(H,32,33)/t22-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50124649
PNG
(CHEMBL3622902)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4s3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H22ClN5OS2/c1-12-19(22)26-21(27-20(12)23-11-17-13(2)24-14(3)29-17)28-10-6-9-18-25-15-7-4-5-8-16(15)30-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,26,27)
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0.0550n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131471
PNG
((14Z,21S)-21-benzyl-8,26-dichloro-12,17-dioxa-1,4,...)
Show SMILES Clc1ccc2OC\C=C/COC(=O)NC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O |c:7|
Show InChI InChI=1S/C27H27Cl2N5O5/c28-20-8-9-22-19(13-20)14-30-24(35)17-34-23(29)16-31-25(26(34)36)33-21(12-18-6-2-1-3-7-18)15-32-27(37)39-11-5-4-10-38-22/h1-9,13,16,21H,10-12,14-15,17H2,(H,30,35)(H,31,33)(H,32,37)/b5-4-/t21-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332270
PNG
((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C#N)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H16N4O4/c1-30-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23/h2-6,9-10H,12-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50122183
PNG
(CHEMBL431524 | N-(5-Chloro-2-ethylcarbamoylmethoxy...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C26H30ClN5O4/c1-3-28-24(34)17-36-22-10-9-21(27)13-20(22)15-30-23(33)16-32-18(2)14-31-25(26(32)35)29-12-11-19-7-5-4-6-8-19/h4-10,13-14H,3,11-12,15-17H2,1-2H3,(H,28,34)(H,29,31)(H,30,33)
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin in human plasma


Bioorg Med Chem Lett 13: 161-4 (2002)


BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
ADAM17


(Homo sapiens (Human))
BDBM50332292
PNG
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1 |r|
Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM135600
PNG
(US8846000, 1-16)
Show SMILES COc1ccc(cc1)-n1c(CCN2C(=O)c3cccc(c3C2=O)-c2ccncc2)nc2ccccc2c1=O
Show InChI InChI=1S/C30H22N4O4/c1-38-21-11-9-20(10-12-21)34-26(32-25-8-3-2-5-23(25)29(34)36)15-18-33-28(35)24-7-4-6-22(27(24)30(33)37)19-13-16-31-17-14-19/h2-14,16-17H,15,18H2,1H3
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0.0720n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin)


Bioorg Med Chem Lett 25: 4893-8 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4M9Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292189
PNG
(2-[2-(3-Chloro-benzylamino)-2-hydroxy-ethyl]-6-(2,...)
Show SMILES OC(Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N)NCc1cccc(Cl)c1
Show InChI InChI=1S/C22H20ClF2N5O2/c23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19/h1-10,21,28-29,31H,11,13-14H2
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0.0800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126304
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)NCc2cc(Cl)ccc2Cl)c1=O
Show InChI InChI=1S/C20H16Cl3F2N5O3/c21-13-4-5-14(22)12(7-13)8-26-17(31)10-29-16(23)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)
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0.0870n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131470
PNG
((11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,...)
Show SMILES Clc1cnc2N[C@@H](Cc3ccccc3)CNCCCNCCc3ccccc3CNC(=O)Cn1c2=O
Show InChI InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Protein kinase C eta


(Mus musculus)
BDBM50064089
PNG
(4-hydroxymethyl-7,10-diisopropyl-8,10,13-trimethyl...)
Show SMILES CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)NC1=O)c24)[C@](C)(CC[C@]3(C)C(C)C)C=C |r|
Show InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]- PDBu binding to peptide D of mouse skin Protein kinase C eta


Bioorg Med Chem Lett 6: 353-356 (1996)


Article DOI: 10.1016/0960-894X(96)00026-1
BindingDB Entry DOI: 10.7270/Q2NG4QMM
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325003
PNG
((R)-5-(4-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)p...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3c[nH]c(=O)c(Cl)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H16ClFN4O4/c24-18-7-14(9-26-19(18)30)12-1-4-15(5-2-12)23(21(32)27-22(33)28-23)11-29-10-13-3-6-16(25)8-17(13)20(29)31/h1-9H,10-11H2,(H,26,30)(H2,27,28,32,33)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM102669
PNG
(CHEMBL1288726 | US8541572, 976)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
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