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Compile Data Set for Download or QSAR

Found 520 hits with Last Name = 'chen' and Initial = 'iw'   
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))
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(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
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))
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))
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))
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-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
Trypsin-1


(Homo sapiens (Human))
BDBM50088659
PNG
(CHEMBL10346 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)CC1(CC(C)C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C26H37N5O3/c1-15(2)10-26(11-16(3)4)12-20-9-17(5)31(24(33)23(20)30-25(26)34)14-22(32)28-13-19-7-8-21(27)29-18(19)6/h7-9,15-16H,10-14H2,1-6H3,(H2,27,29)(H,28,32)(H,30,34)
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0.270n/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
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))
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))
BDBM50088658
PNG
(CHEMBL10800 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CCC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C21H27N5O3/c1-4-5-14-9-16-8-12(2)26(21(29)19(16)25-20(14)28)11-18(27)23-10-15-6-7-17(22)24-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H2,22,24)(H,23,27)(H,25,28)/t14-/m1/s1
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0.330n/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
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))
BDBM50088655
PNG
(CHEMBL10545 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1cc2C[C@@H](Cc3ccccc3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C25H27N5O3/c1-15-10-19-12-20(11-17-6-4-3-5-7-17)24(32)29-23(19)25(33)30(15)14-22(31)27-13-18-8-9-21(26)28-16(18)2/h3-10,20H,11-14H2,1-2H3,(H2,26,28)(H,27,31)(H,29,32)/t20-/m1/s1
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0.360n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50088652
PNG
(CHEMBL275520 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES CC(C)C[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C22H29N5O3/c1-12(2)7-17-9-16-8-13(3)27(22(30)20(16)26-21(17)29)11-19(28)24-10-15-5-6-18(23)25-14(15)4/h5-6,8,12,17H,7,9-11H2,1-4H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1
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0.400n/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
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))
BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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0.5n/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))
BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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0.5n/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))
BDBM50069190
PNG
(CHEMBL287614 | N-(1-Carbamimidoyl-piperidin-4-ylme...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29)
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0.5n/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))
BDBM50066332
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(N)=O
Show InChI InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
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0.5n/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))
BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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0.5n/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))
BDBM50067798
PNG
(CHEMBL336438 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncc(C)n(CC(=O)NCc2ccc(N)nc2C)c1=O
Show InChI InChI=1S/C23H28N6O2/c1-15(11-18-7-5-4-6-8-18)27-22-23(31)29(16(2)12-26-22)14-21(30)25-13-19-9-10-20(24)28-17(19)3/h4-10,12,15H,11,13-14H2,1-3H3,(H2,24,28)(H,25,30)(H,26,27)/t15-/m1/s1
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0.520n/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))
BDBM50066333
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1
Show InChI InChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1
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0.610n/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))
BDBM50066334
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)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)(H,28,31)/t19-,22+/m0/s1
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0.740n/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
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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0.800n/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))
BDBM50060760
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)nc1
Show InChI InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)/t21-,24+/m0/s1
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0.820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50070823
PNG
(CHEMBL45480 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C24H29N5O4S/c1-3-7-20-11-12-21(28-34(32,33)16-18-8-5-4-6-9-18)24(31)29(20)15-23(30)26-14-19-10-13-22(25)27-17(19)2/h4-6,8-13,28H,3,7,14-16H2,1-2H3,(H2,25,27)(H,26,30)
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0.850n/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))
BDBM50164268
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)|
Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1
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1.5n/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))
BDBM50088656
PNG
(CHEMBL10657 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C20H25N5O3/c1-4-13-8-15-7-11(2)25(20(28)18(15)24-19(13)27)10-17(26)22-9-14-5-6-16(21)23-12(14)3/h5-7,13H,4,8-10H2,1-3H3,(H2,21,23)(H,22,26)(H,24,27)/t13-/m1/s1
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1.60n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060709
PNG
((S)-1-(3-Phenyl-3-pyridin-2-yl-propionyl)-pyrrolid...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1 |wU:9.8,(6.95,-10.61,;5.99,-9.43,;5.61,-8.16,;6.25,-6.56,;4.9,-5.8,;3.53,-5.18,;3.37,-3.64,;1.96,-3.02,;.71,-3.93,;1.8,-1.5,;2.95,-.48,;2.31,.93,;.81,.77,;.49,-.74,;-.92,-1.34,;-1.08,-2.88,;-2.16,-.45,;-2.16,1.09,;-.85,1.85,;.49,1.09,;1.83,1.85,;1.83,3.39,;.49,4.16,;-.85,3.39,;-3.51,1.85,;-3.51,3.41,;-4.82,4.18,;-6.16,3.41,;-6.13,1.85,;-4.82,1.11,;5.32,-6.97,;4.68,-8.66,)|
Show InChI InChI=1S/C26H34N4O2/c27-21-13-11-19(12-14-21)18-29-26(32)24-10-6-16-30(24)25(31)17-22(20-7-2-1-3-8-20)23-9-4-5-15-28-23/h1-5,7-9,15,19,21-22,24H,6,10-14,16-18,27H2,(H,29,32)/t19?,21?,22?,24-/m0/s1
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1.80n/an/an/an/an/a 1.80E+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))
BDBM50060705
PNG
((S)-1-(3,3-Diphenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(18.93,-14,;17.97,-12.81,;16.65,-12.04,;17.27,-10.34,;16.88,-9.19,;15.48,-8.55,;15.31,-7.01,;13.92,-6.4,;12.67,-7.29,;13.76,-4.86,;14.9,-3.83,;14.28,-2.42,;12.75,-2.58,;12.43,-4.09,;11.02,-4.7,;10.86,-6.24,;9.79,-3.8,;9.76,-2.26,;8.44,-1.49,;7.09,-2.26,;5.78,-1.49,;5.78,.05,;7.09,.82,;8.44,.05,;11.1,-1.49,;12.43,-2.26,;13.76,-1.49,;13.76,.05,;12.42,.82,;11.08,.05,;18.2,-9.96,;17.56,-11.56,)|
Show InChI InChI=1S/C27H35N3O2/c28-23-15-13-20(14-16-23)19-29-27(32)25-12-7-17-30(25)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,20,23-25H,7,12-19,28H2,(H,29,32)/t20?,23?,25-/m0/s1
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2n/an/an/an/an/a 2.10E+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))
BDBM50060707
PNG
((S)-1-(3-Phenyl-3-pyridin-3-yl-propionyl)-pyrrolid...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2cccnc2)CC1 |wU:9.8,(5.07,-10.18,;4.11,-8.99,;3.7,-7.74,;4.34,-6.14,;3.02,-5.37,;1.62,-4.73,;1.45,-3.19,;.06,-2.58,;-1.19,-3.48,;-.1,-1.04,;1.04,-.01,;.42,1.4,;-1.11,1.24,;-1.43,-.27,;-2.84,-.88,;-3.01,-2.42,;-4.07,.02,;-4.1,1.56,;-2.76,2.33,;-1.41,1.56,;-.09,2.33,;-.09,3.87,;-1.43,4.64,;-2.76,3.87,;-5.42,2.33,;-5.42,3.87,;-6.74,4.64,;-8.09,3.87,;-8.07,2.33,;-6.74,1.56,;3.41,-6.52,;2.79,-8.22,)|
Show InChI InChI=1S/C26H34N4O2/c27-22-12-10-19(11-13-22)17-29-26(32)24-9-5-15-30(24)25(31)16-23(20-6-2-1-3-7-20)21-8-4-14-28-18-21/h1-4,6-8,14,18-19,22-24H,5,9-13,15-17,27H2,(H,29,32)/t19?,22?,23?,24-/m0/s1
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2.20n/an/an/an/an/a 2.10E+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))
BDBM50060746
PNG
(((R)-2-{(S)-2-[(6-Amino-2,4-dimethyl-pyridin-3-ylm...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C33H53N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h19,23-24,26,28-29H,6-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069191
PNG
(CHEMBL349430 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C23H27N5O2/c1-16-8-10-20(25-13-12-18-6-4-3-5-7-18)23(30)28(16)15-22(29)26-14-19-9-11-21(24)27-17(19)2/h3-11,25H,12-15H2,1-2H3,(H2,24,27)(H,26,29)
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2.30n/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))
BDBM50062623
PNG
((S)-1-[2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-ac...)
Show SMILES COc1cc(ccc1O)C(O)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:17.19,(10.89,-2.92,;9.36,-2.86,;8.54,-4.14,;9.45,-5.36,;8.84,-6.78,;7.33,-6.96,;6.4,-5.72,;7.03,-4.3,;6.1,-3.05,;9.77,-8.01,;8.86,-9.24,;11.28,-8.17,;11.91,-9.57,;12.19,-6.93,;11.72,-5.47,;12.95,-4.57,;14.21,-5.47,;13.72,-6.93,;14.63,-8.17,;14,-9.57,;16.16,-8.01,;16.77,-6.61,;16.37,-5.12,;17.56,-3.8,;16.26,-2.15,;16.28,-.71,;16.84,.74,;15.09,-2.03,;16.37,-3.59,)|
Show InChI InChI=1S/C21H31N3O5/c1-29-18-11-14(6-9-17(18)25)19(26)21(28)24-10-2-3-16(24)20(27)23-12-13-4-7-15(22)8-5-13/h6,9,11,13,15-16,19,25-26H,2-5,7-8,10,12,22H2,1H3,(H,23,27)/t13?,15?,16-,19?/m0/s1
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2.5n/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))
BDBM50062634
PNG
((S)-1-[3-(4-Hydroxy-phenyl)-2-phenyl-propionyl]-py...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1 |wU:9.8,(13.42,-3.24,;12.86,-4.67,;11.67,-6,;12.95,-7.56,;12.95,-9.1,;13.36,-10.6,;12.74,-11.99,;11.2,-12.16,;10.57,-13.57,;10.31,-10.92,;10.78,-9.45,;9.54,-8.54,;8.29,-9.45,;8.77,-10.92,;7.86,-12.16,;8.47,-13.57,;6.33,-11.99,;5.7,-10.6,;4.16,-10.43,;3.27,-11.68,;1.73,-11.52,;1.1,-10.11,;-.42,-9.94,;2.01,-8.87,;3.54,-9.03,;5.42,-13.25,;3.89,-13.08,;2.99,-14.33,;3.61,-15.73,;5.14,-15.89,;6.05,-14.65,;14.14,-7.77,;12.83,-6.12,)|
Show InChI InChI=1S/C27H35N3O3/c28-22-12-8-20(9-13-22)18-29-26(32)25-7-4-16-30(25)27(33)24(21-5-2-1-3-6-21)17-19-10-14-23(31)15-11-19/h1-3,5-6,10-11,14-15,20,22,24-25,31H,4,7-9,12-13,16-18,28H2,(H,29,32)/t20?,22?,24?,25-/m0/s1
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2.5n/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))
BDBM50066340
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O
Show InChI InChI=1S/C20H28ClN3O3/c21-15-8-9-17(25)14(11-15)12-23-19(26)16-7-4-10-24(16)20(27)18(22)13-5-2-1-3-6-13/h8-9,11,13,16,18,25H,1-7,10,12,22H2,(H,23,26)/t16-,18+/m0/s1
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2.5n/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))
BDBM50070827
PNG
(CHEMBL46135 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3N5O4S/c1-13-15(4-9-19(27)29-13)10-28-20(32)11-31-18(22(24,25)26)8-7-17(21(31)33)30-36(34,35)12-14-2-5-16(23)6-3-14/h2-9,30H,10-12H2,1H3,(H2,27,29)(H,28,32)
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2.60n/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))
BDBM50062628
PNG
((S)-1-((S)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:14.16,wD:1.0,(3.03,-10.18,;3.66,-11.59,;2.76,-12.82,;1.22,-12.66,;.33,-13.91,;.94,-15.32,;2.48,-15.48,;3.39,-14.24,;5.18,-11.75,;5.81,-13.15,;6.09,-10.51,;5.62,-9.04,;6.86,-8.14,;8.11,-9.04,;7.63,-10.51,;8.54,-11.75,;7.91,-13.15,;10.07,-11.59,;10.68,-10.19,;10.27,-8.7,;10.27,-7.16,;8.99,-5.6,;10.18,-4.27,;10.75,-2.83,;10.16,-5.72,;11.47,-7.37,)|
Show InChI InChI=1S/C20H36N4O2/c21-16-10-8-14(9-11-16)13-23-19(25)17-7-4-12-24(17)20(26)18(22)15-5-2-1-3-6-15/h14-18H,1-13,21-22H2,(H,23,25)/t14?,16?,17-,18-/m0/s1
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3n/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))
BDBM50060704
PNG
((S)-1-(2-5H-Dibenzo[a,d]cyclohepten-5-yl-acetyl)-p...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc23)CC1 |wU:9.8,c:26,(10.27,-10.54,;9.32,-9.36,;8.93,-8.11,;9.57,-6.52,;8.23,-5.75,;6.86,-5.12,;6.7,-3.58,;5.27,-2.98,;4.05,-3.87,;5.12,-1.45,;6.29,-.43,;5.65,.98,;4.15,.82,;3.83,-.68,;2.42,-1.29,;2.27,-2.82,;1.18,-.39,;1.18,1.14,;-.35,1.17,;-.93,-.27,;-2.46,-.49,;-3.41,.72,;-2.84,2.16,;-1.31,2.38,;-.96,3.88,;.45,4.52,;1.82,3.82,;2.94,4.87,;4.4,4.42,;4.75,2.92,;3.61,1.87,;2.14,2.32,;8.65,-6.9,;8.01,-8.59,)|
Show InChI InChI=1S/C29H35N3O2/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26/h1-4,6-9,13-14,20,23,26-27H,5,10-12,15-19,30H2,(H,31,34)/t20?,23?,27-/m0/s1
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3n/an/an/an/an/a 1.80E+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))
BDBM50060739
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-phenylmethane...)
Show SMILES Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C27H29Cl2N5O4S/c28-21-10-8-19(13-22(21)29)14-23(33-39(37,38)17-18-5-2-1-3-6-18)27(36)34-12-4-7-24(34)26(35)32-16-20-9-11-25(30)31-15-20/h1-3,5-6,8-11,13,15,23-24,33H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)/t23-,24+/m1/s1
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PubMed
3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060741
PNG
(((R)-2-{(S)-2-[(6-Amino-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human thrombin(IIa)


J Med Chem 40: 3726-33 (1997)


Article DOI: 10.1021/jm970493r
BindingDB Entry DOI: 10.7270/Q289150N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066337
PNG
((S)-1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine...)
Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25?/m0/s1
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3n/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))
BDBM50060703
PNG
((S)-1-(3-Phenyl-3-pyridin-4-yl-propionyl)-pyrrolid...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccncc2)CC1 |wU:9.8,(4.43,-12.54,;3.47,-11.35,;3.06,-10.09,;3.71,-8.48,;2.38,-7.71,;.97,-7.08,;.81,-5.54,;-.58,-4.92,;-1.83,-5.83,;-.74,-3.38,;.4,-2.36,;-.22,-.94,;-1.76,-1.1,;-2.08,-2.61,;-3.49,-3.22,;-3.65,-4.77,;-4.75,-2.32,;-4.75,-.78,;-3.41,-.01,;-2.06,-.78,;-.73,-.01,;-.73,1.53,;-2.08,2.3,;-3.41,1.53,;-6.07,-.01,;-6.07,1.54,;-7.39,2.31,;-8.74,1.54,;-8.73,-.01,;-7.39,-.77,;2.77,-8.88,;2.15,-10.58,)|
Show InChI InChI=1S/C26H34N4O2/c27-22-10-8-19(9-11-22)18-29-26(32)24-7-4-16-30(24)25(31)17-23(20-5-2-1-3-6-20)21-12-14-28-15-13-21/h1-3,5-6,12-15,19,22-24H,4,7-11,16-18,27H2,(H,29,32)/t19?,22?,23?,24-/m0/s1
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3.40n/an/an/an/an/a 1.55E+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
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