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Compile Data Set for Download or QSAR

Found 100 hits Enz. Inhib. hit(s) with all data for entry = 50007898   
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))
BDBM50069172
PNG
(Boronate Ester analogue | CHEMBL423259)
Show SMILES CN(CC(=O)N[C@@H](CCCSC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H27BN4O4S/c1-22(16(24)10-9-13-6-3-2-4-7-13)12-15(23)21-14(18(25)26)8-5-11-27-17(19)20/h2-4,6-7,14,25-26H,5,8-12H2,1H3,(H3,19,20)(H,21,23)/t14-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069146
PNG
(CHEMBL2373405 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C28H38BN7O5/c1-27(2)19-15-21(27)28(3)22(16-19)40-29(41-28)23(10-6-7-12-30)32-26(37)17-35-25(33-24(34-35)11-13-31)14-18-8-4-5-9-20(18)36(38)39/h4-5,8-9,19,21-23H,6-7,10-12,14-17,30H2,1-3H3,(H,32,37)/t19-,21-,22+,23-,28-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069154
PNG
(3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethy...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC(=O)OC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H50BN5O5/c1-31(2,3)42-30(41)16-15-27-37-28(18-22-12-8-7-9-13-22)39(38-27)21-29(40)36-26(14-10-11-17-35)34-43-25-20-23-19-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,40)/t23-,24-,25+,26-,33-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069174
PNG
(Boronate Ester analogue | CHEMBL317682 | N-[(5-Ami...)
Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN3O4/c1-21(17(23)11-10-14-7-3-2-4-8-14)13-16(22)20-15(18(24)25)9-5-6-12-19/h2-4,7-8,15,24-25H,5-6,9-13,19H2,1H3,(H,20,22)/t15-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069173
PNG
(CHEMBL2373403 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H38BN7O5/c1-27(2)19-15-21(27)28(3)22(16-19)40-29(41-28)23(9-4-5-11-30)32-26(37)17-35-25(33-24(34-35)10-12-31)14-18-7-6-8-20(13-18)36(38)39/h6-8,13,19,21-23H,4-5,9-11,14-17,30H2,1-3H3,(H,32,37)/t19-,21-,22+,23-,28-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069152
PNG
(CHEMBL2373350 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CSC)nc1Cc1ccccc1
Show InChI InChI=1S/C28H42BN5O3S/c1-27(2)20-15-21(27)28(3)22(16-20)36-29(37-28)23(12-8-9-13-30)31-26(35)17-34-25(32-24(33-34)18-38-4)14-19-10-6-5-7-11-19/h5-7,10-11,20-23H,8-9,12-18,30H2,1-4H3,(H,31,35)/t20-,21-,22+,23-,28-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069151
PNG
(CHEMBL2373397 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CS(C)(=O)=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H42BN5O5S/c1-27(2)20-15-21(27)28(3)22(16-20)38-29(39-28)23(12-8-9-13-30)31-26(35)17-34-25(14-19-10-6-5-7-11-19)32-24(33-34)18-40(4,36)37/h5-7,10-11,20-23H,8-9,12-18,30H2,1-4H3,(H,31,35)/t20-,21-,22+,23-,28-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069149
PNG
(CHEMBL2373402 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC)nc1Cc1ccccc1
Show InChI InChI=1S/C29H44BN5O3/c1-5-11-25-33-26(16-20-12-7-6-8-13-20)35(34-25)19-27(36)32-24(14-9-10-15-31)30-37-23-18-21-17-22(28(21,2)3)29(23,4)38-30/h6-8,12-13,21-24H,5,9-11,14-19,31H2,1-4H3,(H,32,36)/t21-,22-,23+,24-,29-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069150
PNG
(CHEMBL2373408 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1CCc1ccccc1
Show InChI InChI=1S/C29H41BN6O3/c1-28(2)21-17-22(28)29(3)23(18-21)38-30(39-29)24(11-7-8-15-31)33-27(37)19-36-26(34-25(35-36)14-16-32)13-12-20-9-5-4-6-10-20/h4-6,9-10,21-24H,7-8,11-15,17-19,31H2,1-3H3,(H,33,37)/t21-,22-,23+,24-,29-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069158
PNG
(CHEMBL2373440 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNC(=O)CC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H51BN6O4/c1-31(2,3)19-29(41)36-20-27-38-28(16-22-12-8-7-9-13-22)40(39-27)21-30(42)37-26(14-10-11-15-35)34-43-25-18-23-17-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,41)(H,37,42)/t23-,24-,25+,26-,33-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069159
PNG
(CHEMBL2375178 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1ccccc1
Show InChI InChI=1S/C28H39BN6O3/c1-27(2)20-16-21(27)28(3)22(17-20)37-29(38-28)23(11-7-8-13-30)32-26(36)18-35-25(33-24(34-35)12-14-31)15-19-9-5-4-6-10-19/h4-6,9-10,20-23H,7-8,11-13,15-18,30H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,28-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Concentration of the compound necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL(final concentration) bov...


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069145
PNG
(2-[3-(3-Amino-phenyl)-5-benzyl-[1,2,4]triazol-1-yl...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(N)c1
Show InChI InChI=1S/C32H43BN6O3/c1-31(2)23-18-25(31)32(3)26(19-23)41-33(42-32)27(14-7-8-15-34)36-29(40)20-39-28(16-21-10-5-4-6-11-21)37-30(38-39)22-12-9-13-24(35)17-22/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34-35H2,1-3H3,(H,36,40)/t23-,25-,26+,27-,32-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069162
PNG
(CHEMBL2373351 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)cc1CCc1ccccc1
Show InChI InChI=1S/C30H42BN5O3/c1-29(2)22-17-25(29)30(3)26(18-22)38-31(39-30)27(11-7-8-15-32)34-28(37)20-36-24(19-23(35-36)14-16-33)13-12-21-9-5-4-6-10-21/h4-6,9-10,19,22,25-27H,7-8,11-15,17-18,20,32H2,1-3H3,(H,34,37)/t22-,25-,26+,27-,30-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069166
PNG
(CHEMBL2373475 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(C[S+](C)[O-])nc1Cc1ccccc1
Show InChI InChI=1S/C28H42BN5O4S/c1-27(2)20-15-21(27)28(3)22(16-20)37-29(38-28)23(12-8-9-13-30)31-26(35)17-34-25(14-19-10-6-5-7-11-19)32-24(33-34)18-39(4)36/h5-7,10-11,20-23H,8-9,12-18,30H2,1-4H3,(H,31,35)/t20-,21-,22+,23-,28-,39?/m0/s1
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4.80n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069154
PNG
(3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethy...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC(=O)OC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H50BN5O5/c1-31(2,3)42-30(41)16-15-27-37-28(18-22-12-8-7-9-13-22)39(38-27)21-29(40)36-26(14-10-11-17-35)34-43-25-20-23-19-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,40)/t23-,24-,25+,26-,33-/m0/s1
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5.5n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069159
PNG
(CHEMBL2375178 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1ccccc1
Show InChI InChI=1S/C28H39BN6O3/c1-27(2)20-16-21(27)28(3)22(17-20)37-29(38-28)23(11-7-8-13-30)32-26(36)18-35-25(33-24(34-35)12-14-31)15-19-9-5-4-6-10-19/h4-6,9-10,20-23H,7-8,11-13,15-18,30H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,28-/m0/s1
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5.60n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069143
PNG
(CHEMBL2373559 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNC=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H41BN6O4/c1-27(2)20-14-21(27)28(3)22(15-20)38-29(39-28)23(11-7-8-12-30)32-26(37)17-35-25(13-19-9-5-4-6-10-19)33-24(34-35)16-31-18-36/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H,31,36)(H,32,37)/t20-,21-,22+,23-,28-/m0/s1
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6.60n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069163
PNG
(3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethy...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC(O)=O)nc1Cc1ccccc1
Show InChI InChI=1S/C29H42BN5O5/c1-28(2)20-16-21(28)29(3)22(17-20)39-30(40-29)23(11-7-8-14-31)32-26(36)18-35-25(15-19-9-5-4-6-10-19)33-24(34-35)12-13-27(37)38/h4-6,9-10,20-23H,7-8,11-18,31H2,1-3H3,(H,32,36)(H,37,38)/t20-,21-,22+,23-,29-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069146
PNG
(CHEMBL2373405 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C28H38BN7O5/c1-27(2)19-15-21(27)28(3)22(16-19)40-29(41-28)23(10-6-7-12-30)32-26(37)17-35-25(33-24(34-35)11-13-31)14-18-8-4-5-9-20(18)36(38)39/h4-5,8-9,19,21-23H,6-7,10-12,14-17,30H2,1-3H3,(H,32,37)/t19-,21-,22+,23-,28-/m0/s1
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8.40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069156
PNG
(CHEMBL2373349 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(C)nc1Cc1ccccc1
Show InChI InChI=1S/C27H40BN5O3/c1-18-30-24(14-19-10-6-5-7-11-19)33(32-18)17-25(34)31-23(12-8-9-13-29)28-35-22-16-20-15-21(26(20,2)3)27(22,4)36-28/h5-7,10-11,20-23H,8-9,12-17,29H2,1-4H3,(H,31,34)/t20-,21-,22+,23-,27-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Concentration of the compound necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL(final concentration) bov...


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069161
PNG
(CHEMBL2373344 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(COCc2ccccc2)nc1Cc1ccccc1
Show InChI InChI=1S/C34H46BN5O4/c1-33(2)26-19-27(33)34(3)28(20-26)43-35(44-34)29(16-10-11-17-36)37-32(41)21-40-31(18-24-12-6-4-7-13-24)38-30(39-40)23-42-22-25-14-8-5-9-15-25/h4-9,12-15,26-29H,10-11,16-23,36H2,1-3H3,(H,37,41)/t26-,27-,28+,29-,34-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069165
PNG
(CHEMBL2373346 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNC(=O)C(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C31H47BN6O4/c1-20(2)29(40)34-18-26-36-27(15-21-11-7-6-8-12-21)38(37-26)19-28(39)35-25(13-9-10-14-33)32-41-24-17-22-16-23(30(22,3)4)31(24,5)42-32/h6-8,11-12,20,22-25H,9-10,13-19,33H2,1-5H3,(H,34,40)(H,35,39)/t22-,23-,24+,25-,31-/m0/s1
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9.60n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069151
PNG
(CHEMBL2373397 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CS(C)(=O)=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H42BN5O5S/c1-27(2)20-15-21(27)28(3)22(16-20)38-29(39-28)23(12-8-9-13-30)31-26(35)17-34-25(14-19-10-6-5-7-11-19)32-24(33-34)18-40(4,36)37/h5-7,10-11,20-23H,8-9,12-18,30H2,1-4H3,(H,31,35)/t20-,21-,22+,23-,28-/m0/s1
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11n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069150
PNG
(CHEMBL2373408 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1CCc1ccccc1
Show InChI InChI=1S/C29H41BN6O3/c1-28(2)21-17-22(28)29(3)23(18-21)38-30(39-29)24(11-7-8-15-31)33-27(37)19-36-26(34-25(35-36)14-16-32)13-12-20-9-5-4-6-10-20/h4-6,9-10,21-24H,7-8,11-15,17-19,31H2,1-3H3,(H,33,37)/t21-,22-,23+,24-,29-/m0/s1
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12n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069173
PNG
(CHEMBL2373403 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H38BN7O5/c1-27(2)19-15-21(27)28(3)22(16-19)40-29(41-28)23(9-4-5-11-30)32-26(37)17-35-25(33-24(34-35)10-12-31)14-18-7-6-8-20(13-18)36(38)39/h6-8,13,19,21-23H,4-5,9-11,14-17,30H2,1-3H3,(H,32,37)/t19-,21-,22+,23-,28-/m0/s1
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23n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069144
PNG
(CHEMBL2373342 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1ncnc1Cc1ccccc1
Show InChI InChI=1S/C26H38BN5O3/c1-25(2)19-14-20(25)26(3)21(15-19)34-27(35-26)22(11-7-8-12-28)31-24(33)16-32-23(29-17-30-32)13-18-9-5-4-6-10-18/h4-6,9-10,17,19-22H,7-8,11-16,28H2,1-3H3,(H,31,33)/t19-,20-,21+,22-,26-/m0/s1
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31n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069143
PNG
(CHEMBL2373559 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNC=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H41BN6O4/c1-27(2)20-14-21(27)28(3)22(15-20)38-29(39-28)23(11-7-8-12-30)32-26(37)17-35-25(13-19-9-5-4-6-10-19)33-24(34-35)16-31-18-36/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H,31,36)(H,32,37)/t20-,21-,22+,23-,28-/m0/s1
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33n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069158
PNG
(CHEMBL2373440 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNC(=O)CC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H51BN6O4/c1-31(2,3)19-29(41)36-20-27-38-28(16-22-12-8-7-9-13-22)40(39-27)21-30(42)37-26(14-10-11-15-35)34-43-25-18-23-17-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,41)(H,37,42)/t23-,24-,25+,26-,33-/m0/s1
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33n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069169
PNG
(CHEMBL2373399 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nnnc1CCc1ccccc1
Show InChI InChI=1S/C26H39BN6O3/c1-25(2)19-15-20(25)26(3)21(16-19)35-27(36-26)22(11-7-8-14-28)29-24(34)17-33-23(30-31-32-33)13-12-18-9-5-4-6-10-18/h4-6,9-10,19-22H,7-8,11-17,28H2,1-3H3,(H,29,34)/t19-,20-,21+,22-,26-/m0/s1
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33n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069162
PNG
(CHEMBL2373351 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)cc1CCc1ccccc1
Show InChI InChI=1S/C30H42BN5O3/c1-29(2)22-17-25(29)30(3)26(18-22)38-31(39-30)27(11-7-8-15-32)34-28(37)20-36-24(19-23(35-36)14-16-33)13-12-21-9-5-4-6-10-21/h4-6,9-10,19,22,25-27H,7-8,11-15,17-18,20,32H2,1-3H3,(H,34,37)/t22-,25-,26+,27-,30-/m0/s1
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35n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069168
PNG
(CHEMBL2373558 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1ncnc1CCc1ccccc1
Show InChI InChI=1S/C27H40BN5O3/c1-26(2)20-15-21(26)27(3)22(16-20)35-28(36-27)23(11-7-8-14-29)32-25(34)17-33-24(30-18-31-33)13-12-19-9-5-4-6-10-19/h4-6,9-10,18,20-23H,7-8,11-17,29H2,1-3H3,(H,32,34)/t20-,21-,22+,23-,27-/m0/s1
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36n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069147
PNG
((E)-3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trim...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(\C=C\C(=O)OC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H48BN5O5/c1-31(2,3)42-30(41)16-15-27-37-28(18-22-12-8-7-9-13-22)39(38-27)21-29(40)36-26(14-10-11-17-35)34-43-25-20-23-19-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,15-16,23-26H,10-11,14,17-21,35H2,1-6H3,(H,36,40)/b16-15+/t23-,24-,25+,26-,33-/m0/s1
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36n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069157
PNG
(CHEMBL2373401 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(Cc2ccccc2)nc1Cc1ccccc1
Show InChI InChI=1S/C33H44BN5O3/c1-32(2)25-20-26(32)33(3)27(21-25)41-34(42-33)28(16-10-11-17-35)36-31(40)22-39-30(19-24-14-8-5-9-15-24)37-29(38-39)18-23-12-6-4-7-13-23/h4-9,12-15,25-28H,10-11,16-22,35H2,1-3H3,(H,36,40)/t25-,26-,27+,28-,33-/m0/s1
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41n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069167
PNG
(CHEMBL2373519 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1ncnc1CCCc1ccccc1
Show InChI InChI=1S/C28H42BN5O3/c1-27(2)21-16-22(27)28(3)23(17-21)36-29(37-28)24(13-7-8-15-30)33-26(35)18-34-25(31-19-32-34)14-9-12-20-10-5-4-6-11-20/h4-6,10-11,19,21-24H,7-9,12-18,30H2,1-3H3,(H,33,35)/t21-,22-,23+,24-,28-/m0/s1
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>42n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069166
PNG
(CHEMBL2373475 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(C[S+](C)[O-])nc1Cc1ccccc1
Show InChI InChI=1S/C28H42BN5O4S/c1-27(2)20-15-21(27)28(3)22(16-20)37-29(38-28)23(12-8-9-13-30)31-26(35)17-34-25(14-19-10-6-5-7-11-19)32-24(33-34)18-39(4)36/h5-7,10-11,20-23H,8-9,12-18,30H2,1-4H3,(H,31,35)/t20-,21-,22+,23-,28-,39?/m0/s1
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47n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069152
PNG
(CHEMBL2373350 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CSC)nc1Cc1ccccc1
Show InChI InChI=1S/C28H42BN5O3S/c1-27(2)20-15-21(27)28(3)22(16-20)36-29(37-28)23(12-8-9-13-30)31-26(35)17-34-25(32-24(33-34)18-38-4)14-19-10-6-5-7-11-19/h5-7,10-11,20-23H,8-9,12-18,30H2,1-4H3,(H,31,35)/t20-,21-,22+,23-,28-/m0/s1
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65n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Concentration of the compound necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL(final concentration) bov...


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069149
PNG
(CHEMBL2373402 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC)nc1Cc1ccccc1
Show InChI InChI=1S/C29H44BN5O3/c1-5-11-25-33-26(16-20-12-7-6-8-13-20)35(34-25)19-27(36)32-24(14-9-10-15-31)30-37-23-18-21-17-22(28(21,2)3)29(23,4)38-30/h6-8,12-13,21-24H,5,9-11,14-19,31H2,1-4H3,(H,32,36)/t21-,22-,23+,24-,29-/m0/s1
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73n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069171
PNG
(CHEMBL2373341 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CO)nc1Cc1ccccc1
Show InChI InChI=1S/C27H40BN5O4/c1-26(2)19-14-20(26)27(3)21(15-19)36-28(37-27)22(11-7-8-12-29)30-25(35)16-33-24(31-23(17-34)32-33)13-18-9-5-4-6-10-18/h4-6,9-10,19-22,34H,7-8,11-17,29H2,1-3H3,(H,30,35)/t19-,20-,21+,22-,27-/m0/s1
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84n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069153
PNG
((1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethyl-...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC(=O)OC)nc1Cc1ccccc1
Show InChI InChI=1S/C29H42BN5O5/c1-28(2)20-15-21(28)29(3)22(16-20)39-30(40-29)23(12-8-9-13-31)32-26(36)18-35-25(14-19-10-6-5-7-11-19)33-24(34-35)17-27(37)38-4/h5-7,10-11,20-23H,8-9,12-18,31H2,1-4H3,(H,32,36)/t20-,21-,22+,23-,29-/m0/s1
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85n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069148
PNG
(CHEMBL2373347 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H41BN6O5/c1-31(2)23-18-25(31)32(3)26(19-23)43-33(44-32)27(14-7-8-15-34)35-29(40)20-38-28(16-21-10-5-4-6-11-21)36-30(37-38)22-12-9-13-24(17-22)39(41)42/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34H2,1-3H3,(H,35,40)/t23-,25-,26+,27-,32-/m0/s1
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85n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069145
PNG
(2-[3-(3-Amino-phenyl)-5-benzyl-[1,2,4]triazol-1-yl...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(N)c1
Show InChI InChI=1S/C32H43BN6O3/c1-31(2)23-18-25(31)32(3)26(19-23)41-33(42-32)27(14-7-8-15-34)36-29(40)20-39-28(16-21-10-5-4-6-11-21)37-30(38-39)22-12-9-13-24(35)17-22/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34-35H2,1-3H3,(H,36,40)/t23-,25-,26+,27-,32-/m0/s1
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150n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069147
PNG
((E)-3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trim...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(\C=C\C(=O)OC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H48BN5O5/c1-31(2,3)42-30(41)16-15-27-37-28(18-22-12-8-7-9-13-22)39(38-27)21-29(40)36-26(14-10-11-17-35)34-43-25-20-23-19-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,15-16,23-26H,10-11,14,17-21,35H2,1-6H3,(H,36,40)/b16-15+/t23-,24-,25+,26-,33-/m0/s1
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150n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069165
PNG
(CHEMBL2373346 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNC(=O)C(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C31H47BN6O4/c1-20(2)29(40)34-18-26-36-27(15-21-11-7-6-8-12-21)38(37-26)19-28(39)35-25(13-9-10-14-33)32-41-24-17-22-16-23(30(22,3)4)31(24,5)42-32/h6-8,11-12,20,22-25H,9-10,13-19,33H2,1-5H3,(H,34,40)(H,35,39)/t22-,23-,24+,25-,31-/m0/s1
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160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069164
PNG
(CHEMBL2373343 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C32H42BN5O3/c1-31(2)24-19-25(31)32(3)26(20-24)40-33(41-32)27(16-10-11-17-34)35-29(39)21-38-28(18-22-12-6-4-7-13-22)36-30(37-38)23-14-8-5-9-15-23/h4-9,12-15,24-27H,10-11,16-21,34H2,1-3H3,(H,35,39)/t24-,25-,26+,27-,32-/m0/s1
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173n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069155
PNG
(CHEMBL2373302 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNS(=O)(=O)C(F)(F)F)nc1Cc1ccccc1
Show InChI InChI=1S/C28H40BF3N6O5S/c1-26(2)19-14-20(26)27(3)21(15-19)42-29(43-27)22(11-7-8-12-33)35-25(39)17-38-24(13-18-9-5-4-6-10-18)36-23(37-38)16-34-44(40,41)28(30,31)32/h4-6,9-10,19-22,34H,7-8,11-17,33H2,1-3H3,(H,35,39)/t19-,20-,21+,22-,27-/m0/s1
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210n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069163
PNG
(3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethy...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC(O)=O)nc1Cc1ccccc1
Show InChI InChI=1S/C29H42BN5O5/c1-28(2)20-16-21(28)29(3)22(17-20)39-30(40-29)23(11-7-8-14-31)32-26(36)18-35-25(15-19-9-5-4-6-10-19)33-24(34-35)12-13-27(37)38/h4-6,9-10,20-23H,7-8,11-18,31H2,1-3H3,(H,32,36)(H,37,38)/t20-,21-,22+,23-,29-/m0/s1
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230n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069170
PNG
(CHEMBL2373352 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(Cc2nn[nH]n2)nc1Cc1ccccc1
Show InChI InChI=1S/C28H40BN9O3/c1-27(2)19-14-20(27)28(3)21(15-19)40-29(41-28)22(11-7-8-12-30)31-26(39)17-38-25(13-18-9-5-4-6-10-18)32-23(35-38)16-24-33-36-37-34-24/h4-6,9-10,19-22H,7-8,11-17,30H2,1-3H3,(H,31,39)(H,33,34,36,37)/t19-,20-,21+,22-,28-/m0/s1
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350n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069159
PNG
(CHEMBL2375178 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1ccccc1
Show InChI InChI=1S/C28H39BN6O3/c1-27(2)20-16-21(27)28(3)22(17-20)37-29(38-28)23(11-7-8-13-30)32-26(36)18-35-25(33-24(34-35)12-14-31)15-19-9-5-4-6-10-19/h4-6,9-10,20-23H,7-8,11-13,15-18,30H2,1-3H3,(H,32,36)/t20-,21-,22+,23-,28-/m0/s1
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500n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069154
PNG
(3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethy...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC(=O)OC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H50BN5O5/c1-31(2,3)42-30(41)16-15-27-37-28(18-22-12-8-7-9-13-22)39(38-27)21-29(40)36-26(14-10-11-17-35)34-43-25-20-23-19-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,40)/t23-,24-,25+,26-,33-/m0/s1
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760n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human coagulation factor Xa


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069155
PNG
(CHEMBL2373302 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CNS(=O)(=O)C(F)(F)F)nc1Cc1ccccc1
Show InChI InChI=1S/C28H40BF3N6O5S/c1-26(2)19-14-20(26)27(3)21(15-19)42-29(43-27)22(11-7-8-12-33)35-25(39)17-38-24(13-18-9-5-4-6-10-18)36-23(37-38)16-34-44(40,41)28(30,31)32/h4-6,9-10,19-22,34H,7-8,11-17,33H2,1-3H3,(H,35,39)/t19-,20-,21+,22-,27-/m0/s1
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>1.20E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
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