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Compile Data Set for Download or QSAR

Found 1454 hits with Last Name = 'lynch' and Initial = 'jj'   
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
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))
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))
BDBM50337452
PNG
(2-(4-chloro-2-((2-(6-methyl-2-oxo-3-(2-(pyridin-2-...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1
Show InChI InChI=1S/C26H29ClN6O4/c1-17-13-31-25(29-11-9-20-4-2-3-10-28-20)26(36)33(17)15-23(34)30-14-18-12-19(27)5-8-22(18)37-16-24(35)32-21-6-7-21/h2-5,8,10,12-13,21H,6-7,9,11,14-16H2,1H3,(H,29,31)(H,30,34)(H,32,35)
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0.0150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
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))
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
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
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))
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))
BDBM50057826
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.57,-5.29,;9.89,-4.53,;9.89,-2.99,;11.24,-2.22,;12.55,-2.99,;13.9,-2.22,;13.9,-.68,;12.58,.09,;11.23,-.68,;8.57,-2.21,;7.23,-2.98,;5.9,-2.21,;5.9,-.67,;7.23,.1,;8.57,-.67,;11.24,-5.3,;11.24,-6.84,;12.72,-4.89,;13.26,-3.44,;14.8,-3.51,;15.22,-5,;13.92,-5.85,;13.86,-7.39,;12.49,-8.1,;15.15,-8.21,;16.52,-7.51,;17.82,-8.32,;17.78,-9.66,;18.86,-11.05,;17.78,-12.17,;18.86,-13.25,;17.85,-10.92,;16.76,-9.44,)|
Show InChI InChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.0560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


J Med Chem 40: 1565-9 (1997)


Article DOI: 10.1021/jm970140s
BindingDB Entry DOI: 10.7270/Q2PR7V29
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))
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))
BDBM50056772
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C1CCC(N)CC1)C(=O)C(=O)NC |wU:16.18,20.21,wD:2.1,(5.3,-14.61,;6.8,-15.03,;7.89,-13.94,;6.56,-13.17,;6.56,-11.63,;7.89,-10.85,;7.89,-9.32,;6.56,-8.55,;5.21,-9.32,;5.23,-10.86,;9.43,-14.1,;10.06,-15.5,;10.34,-12.86,;9.87,-11.39,;11.11,-10.48,;12.35,-11.39,;11.88,-12.86,;12.79,-14.1,;12.16,-15.5,;14.31,-13.94,;14.94,-12.54,;14.54,-11.04,;15.73,-9.71,;14.4,-8.06,;14.43,-6.61,;15,-5.16,;13.24,-7.94,;14.52,-9.5,;16.43,-12.93,;17.51,-11.84,;16.82,-14.42,;15.73,-15.5,;18.3,-14.82,;19.4,-13.73,)|
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17?,18?,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human thrombin was determined


Bioorg Med Chem Lett 7: 67-72 (1997)


Article DOI: 10.1016/S0960-894X(96)00583-5
BindingDB Entry DOI: 10.7270/Q2639PQM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50454822
PNG
(CHEMBL2062141 | L-370518)
Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)|
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)|
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


J Med Chem 40: 1565-9 (1997)


Article DOI: 10.1021/jm970140s
BindingDB Entry DOI: 10.7270/Q2PR7V29
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057827
PNG
(((R)-2-{(S)-2-[(4-Amino-cyclohexylmethyl)-carbamoy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:28.31,wD:8.7,(4.89,-7.9,;5.69,-6.58,;4.94,-5.24,;6.75,-7.68,;7.76,-6.72,;8.02,-5.27,;7.26,-3.92,;9.56,-5.29,;10.89,-4.53,;10.89,-2.99,;9.56,-2.21,;9.56,-.67,;8.22,.1,;6.9,-.67,;6.9,-2.21,;8.22,-2.98,;12.23,-2.22,;13.55,-2.99,;14.9,-2.22,;14.9,-.68,;13.57,.09,;12.22,-.68,;12.23,-5.3,;12.23,-6.84,;13.71,-4.89,;14.26,-3.44,;15.79,-3.51,;16.21,-5,;14.92,-5.85,;14.85,-7.39,;13.49,-8.1,;16.15,-8.21,;17.52,-7.51,;18.81,-8.32,;17.75,-9.44,;18.84,-10.92,;18.78,-12.17,;19.86,-13.25,;19.86,-11.05,;18.78,-9.66,)|
Show InChI InChI=1S/C32H56N4O4/c1-32(2,3)40-31(39)35-28(27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30(38)36-20-10-15-26(36)29(37)34-21-22-16-18-25(33)19-17-22/h22-28H,4-21,33H2,1-3H3,(H,34,37)(H,35,39)/t22?,25?,26-,28+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


J Med Chem 40: 1565-9 (1997)


Article DOI: 10.1021/jm970140s
BindingDB Entry DOI: 10.7270/Q2PR7V29
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)|
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50070824
PNG
(CHEMBL47920 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24ClN5O4S/c1-14-3-9-19(27-33(31,32)13-16-4-7-18(23)8-5-16)22(30)28(14)12-21(29)25-11-17-6-10-20(24)26-15(17)2/h3-10,27H,11-13H2,1-2H3,(H2,24,26)(H,25,29)
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the thrombin enzyme


Bioorg Med Chem Lett 8: 1719-24 (1999)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337453
PNG
(2-(4-chloro-2-((2-(6-methyl-2-oxo-3-(2-(pyridin-2-...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CCCNC1
Show InChI InChI=1S/C28H34ClN7O4/c1-19-14-34-27(32-12-9-22-5-2-3-11-31-22)28(39)36(19)17-25(37)33-15-20-13-21(29)7-8-24(20)40-18-26(38)35-23-6-4-10-30-16-23/h2-3,5,7-8,11,13-14,23,30H,4,6,9-10,12,15-18H2,1H3,(H,32,34)(H,33,37)(H,35,38)
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0.125n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292201
PNG
(CHEMBL372367 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES ON1C(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)=CCCC1=NCC(F)(F)c1ccccn1 |w:24.27,c:21|
Show InChI InChI=1S/C22H21ClF2N8O2/c23-16-7-8-18(32-14-29-30-31-32)15(10-16)12-27-21(34)11-17-4-3-6-20(33(17)35)28-13-22(24,25)19-5-1-2-9-26-19/h1-2,4-5,7-10,14,35H,3,6,11-13H2,(H,27,34)
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0.140n/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))
BDBM50126303
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)ccc2F)c1=O
Show InChI InChI=1S/C20H16Cl2F3N5O3/c21-13-4-5-14(23)12(7-13)8-26-17(31)10-29-16(22)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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0.160n/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))
BDBM50372032
PNG
(CHEMBL270649)
Show SMILES CCC(C)(C)NC(=O)Cn1cnc(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C25H33N5O4S/c1-6-25(4,5)27-23(31)15-29-17-26-19(3)22(29)14-30-18(2)12-13-21(24(30)32)28-35(33,34)16-20-10-8-7-9-11-20/h7-13,17,28H,6,14-16H2,1-5H3,(H,27,31)
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0.190n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126309
PNG
(CHEMBL29744 | N-(3-Bromo-benzyl)-2-{6-chloro-3-[2,...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Br)c2)c1=O
Show InChI InChI=1S/C20H17BrClF2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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0.190n/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))
BDBM50164259
PNG
((S)-1-(9-Hydroxy-9H-indeno[2,1-b]pyridine-9-carbon...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cccnc12
Show InChI InChI=1S/C26H25ClN4O3/c27-18-10-9-16(14-28)17(13-18)15-30-24(32)22-8-4-12-31(22)25(33)26(34)21-7-2-1-5-19(21)20-6-3-11-29-23(20)26/h1-3,5-7,9-11,13,22,34H,4,8,12,14-15,28H2,(H,30,32)/t22-,26?/m0/s1
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0.200n/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))
BDBM50164259
PNG
((S)-1-(9-Hydroxy-9H-indeno[2,1-b]pyridine-9-carbon...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cccnc12
Show InChI InChI=1S/C26H25ClN4O3/c27-18-10-9-16(14-28)17(13-18)15-30-24(32)22-8-4-12-31(22)25(33)26(34)21-7-2-1-5-19(21)20-6-3-11-29-23(20)26/h1-3,5-7,9-11,13,22,34H,4,8,12,14-15,28H2,(H,30,32)/t22-,26?/m0/s1
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0.200n/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))
BDBM50292187
PNG
(2-[3-Cyano-6-(2,2-difluoro-2-pyridin-2-yl-ethylami...)
Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1ncccc1-n1cncn1)=NCC(F)(F)c1ccccn1 |w:25.28,c:7|
Show InChI InChI=1S/C23H21F2N9O2/c24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33/h1-5,8-9,14-15,36H,6-7,10,12-13H2,(H,30,35)
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0.230n/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))
BDBM50126300
PNG
(CHEMBL25845 | N-(3-Chloro-benzyl)-2-{6-chloro-3-[2...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C20H17Cl2F2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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0.260n/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))
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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060708
PNG
((S)-1-(3-Benzo[1,3]dioxol-5-yl-3-pyridin-3-yl-prop...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2cccnc2)c2ccc3OCOc3c2)CC1 |wU:9.8,(3.95,-11.95,;2.99,-10.74,;1.67,-9.97,;2.29,-8.27,;1.9,-7.1,;.49,-6.47,;.33,-4.95,;-1.06,-4.31,;-2.31,-5.22,;-1.22,-2.77,;-.09,-1.75,;-.71,-.35,;-2.24,-.51,;-2.56,-2,;-3.97,-2.64,;-4.13,-4.16,;-5.21,-1.7,;-5.23,-.17,;-6.56,.6,;-6.56,2.15,;-7.87,2.92,;-9.22,2.15,;-9.21,.6,;-7.87,-.16,;-3.89,.6,;-2.54,-.17,;-1.21,.6,;-1.21,2.15,;-.06,3.2,;-.71,4.62,;-2.25,4.43,;-2.56,2.91,;-3.89,2.14,;3.22,-7.87,;2.58,-9.48,)|
Show InChI InChI=1S/C27H34N4O4/c28-21-8-5-18(6-9-21)15-30-27(33)23-4-2-12-31(23)26(32)14-22(20-3-1-11-29-16-20)19-7-10-24-25(13-19)35-17-34-24/h1,3,7,10-11,13,16,18,21-23H,2,4-6,8-9,12,14-15,17,28H2,(H,30,33)/t18?,21?,22?,23-/m0/s1
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0.280n/an/an/an/an/a 2.51E+3n/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Thrombin


J Med Chem 40: 3687-93 (1997)


Article DOI: 10.1021/jm970397q
BindingDB Entry DOI: 10.7270/Q20Z73ZQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372045
PNG
(CHEMBL271649)
Show SMILES Cc1ncn(CC(=O)NC(C)(C)CN)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H32N6O4S/c1-17-10-11-20(28-35(33,34)14-19-8-6-5-7-9-19)23(32)30(17)12-21-18(2)26-16-29(21)13-22(31)27-24(3,4)15-25/h5-11,16,28H,12-15,25H2,1-4H3,(H,27,31)
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0.300n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372039
PNG
(CHEMBL402095)
Show SMILES Cc1ncn(CC(=O)NC2CCCNC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O |w:9.8|
Show InChI InChI=1S/C25H32N6O4S/c1-18-10-11-22(29-36(34,35)16-20-7-4-3-5-8-20)25(33)31(18)14-23-19(2)27-17-30(23)15-24(32)28-21-9-6-12-26-13-21/h3-5,7-8,10-11,17,21,26,29H,6,9,12-16H2,1-2H3,(H,28,32)
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0.310n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337470
PNG
(2-(2-(5-chloro-4-(2-(5-chloro-2-(2,2,2-trifluoroet...)
Show SMILES [O-][n+]1ccccc1CCNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C22H20Cl2F3N5O4/c23-15-4-5-17(36-13-22(25,26)27)14(9-15)10-29-19(33)12-31-18(24)11-30-20(21(31)34)28-7-6-16-3-1-2-8-32(16)35/h1-5,8-9,11H,6-7,10,12-13H2,(H,28,30)(H,29,33)
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0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066331
PNG
((S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-...)
Show SMILES CCN(CC)C(=O)CN[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24+/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069189
PNG
(CHEMBL353431 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C23H27N5O4S/c1-15-11-21(24)26-17(3)19(15)12-25-22(29)13-28-16(2)9-10-20(23(28)30)27-33(31,32)14-18-7-5-4-6-8-18/h4-11,27H,12-14H2,1-3H3,(H2,24,26)(H,25,29)
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0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067795
PNG
(CHEMBL138855 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C23H28N6O2/c1-15-11-20(24)28-17(3)19(15)13-26-21(30)14-29-16(2)12-27-22(23(29)31)25-10-9-18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,24,28)(H,25,27)(H,26,30)
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin (IIa) was determined


J Med Chem 41: 4466-74 (1998)


Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372046
PNG
(CHEMBL401682)
Show SMILES Cc1ncn(CC(=O)NC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H31N5O4S/c1-17-11-12-20(27-34(32,33)15-19-9-7-6-8-10-19)23(31)29(17)13-21-18(2)25-16-28(21)14-22(30)26-24(3,4)5/h6-12,16,27H,13-15H2,1-5H3,(H,26,30)
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0.360n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292195
PNG
(CHEMBL373270 | N-(2-Aminomethyl-benzyl)-2-[3-chlor...)
Show SMILES NCc1ccccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Show InChI InChI=1S/C22H22ClF2N5O2/c23-17-8-9-20(29-14-22(24,25)19-7-3-4-10-27-19)30(32)18(17)11-21(31)28-13-16-6-2-1-5-15(16)12-26/h1-10,29H,11-14,26H2,(H,28,31)
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0.400n/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))
BDBM50164263
PNG
((S)-1-(9-Hydroxy-9H-3-aza-fluorene-9-carbonyl)-pyr...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc12
Show InChI InChI=1S/C26H25ClN4O3/c27-18-8-7-16(13-28)17(12-18)14-30-24(32)23-6-3-11-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-29-10-9-22(20)26/h1-2,4-5,7-10,12,15,23,34H,3,6,11,13-14,28H2,(H,30,32)/t23-,26?/m0/s1
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0.400n/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))
BDBM50123486
PNG
(2-[6-Cyano-3-(2,2-difluoro-2-pyridin-2-yl-ethylami...)
Show SMILES Cc1ccnc(CNC(=O)Cn2c(cnc(NCC(F)(F)c3ccccn3)c2=O)C#N)c1F
Show InChI InChI=1S/C21H18F3N7O2/c1-13-5-7-26-15(18(13)22)10-28-17(32)11-31-14(8-25)9-29-19(20(31)33)30-12-21(23,24)16-4-2-3-6-27-16/h2-7,9H,10-12H2,1H3,(H,28,32)(H,29,30)
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0.400n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50164263
PNG
((S)-1-(9-Hydroxy-9H-3-aza-fluorene-9-carbonyl)-pyr...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc12
Show InChI InChI=1S/C26H25ClN4O3/c27-18-8-7-16(13-28)17(12-18)14-30-24(32)23-6-3-11-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-29-10-9-22(20)26/h1-2,4-5,7-10,12,15,23,34H,3,6,11,13-14,28H2,(H,30,32)/t23-,26?/m0/s1
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0.400n/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))
BDBM50292192
PNG
(1-(3-Chloro-benzylamino)-2-[3-chloro-6-(2,2-difluo...)
Show SMILES OC(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cccc(Cl)c1
Show InChI InChI=1S/C21H20Cl2F2N4O2/c22-15-5-3-4-14(10-15)12-27-20(30)11-17-16(23)7-8-19(29(17)31)28-13-21(24,25)18-6-1-2-9-26-18/h1-10,20,27-28,30H,11-13H2
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0.420n/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))
BDBM50066338
PNG
(CHEMBL327115 | [2-({[(S)-1-((R)-2-Amino-2-cyclohex...)
Show SMILES CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated on serine protease thrombin.


J Med Chem 41: 3210-9 (1998)


Article DOI: 10.1021/jm9801713
BindingDB Entry DOI: 10.7270/Q24Q7T4G
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292186
PNG
(CHEMBL197464 | N-[2-((R)-1-Amino-ethyl)-5-chloro-b...)
Show SMILES C[C@@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Show InChI InChI=1S/C23H23Cl2F2N5O2/c1-14(28)17-6-5-16(24)10-15(17)12-30-22(33)11-19-18(25)7-8-21(32(19)34)31-13-23(26,27)20-4-2-3-9-29-20/h2-10,14,31H,11-13,28H2,1H3,(H,30,33)/t14-/m1/s1
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0.450n/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))
BDBM50372042
PNG
(CHEMBL258286)
Show SMILES Cc1ncn(CC(=O)OC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H30N4O5S/c1-17-11-12-20(26-34(31,32)15-19-9-7-6-8-10-19)23(30)28(17)13-21-18(2)25-16-27(21)14-22(29)33-24(3,4)5/h6-12,16,26H,13-15H2,1-5H3
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0.480n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292205
PNG
(CHEMBL195313 | N-[1-(2-Aminomethyl-5-chloro-phenyl...)
Show SMILES NCc1ccc(Cl)cc1C(CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Show InChI InChI=1S/C23H23Cl2F2N5O3/c24-15-5-4-14(11-28)16(9-15)18(12-33)31-22(34)10-19-17(25)6-7-21(32(19)35)30-13-23(26,27)20-3-1-2-8-29-20/h1-9,18,30,33H,10-13,28H2,(H,31,34)
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0.480n/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))
BDBM50164264
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C27H26ClN3O3/c28-19-12-11-17(15-29)18(14-19)16-30-25(32)24-10-5-13-31(24)26(33)27(34)22-8-3-1-6-20(22)21-7-2-4-9-23(21)27/h1-4,6-9,11-12,14,24,34H,5,10,13,15-16,29H2,(H,30,32)/t24-/m0/s1
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0.490n/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
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