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Compile Data Set for Download or QSAR

Found 167 hits with Last Name = 'park' and Initial = 'jm'   
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))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O |TLB:30:28:25:23|
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094092
PNG
(CHEMBL336661 | N-(3-Bromo-2'-sulfamoyl-biphenyl-4-...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Br)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20BrN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.320n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289591
PNG
(2'-Diethylsulfamoyl-3-methyl-biphenyl-4-carboxylic...)
Show SMILES CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C33H48BN5O5S/c1-7-39(8-2)45(41,42)26-13-10-9-12-25(26)22-15-16-24(21(3)18-22)30(40)38-29(14-11-17-37-31(35)36)34-43-28-20-23-19-27(32(23,4)5)33(28,6)44-34/h9-10,12-13,15-16,18,23,27-29H,7-8,11,14,17,19-20H2,1-6H3,(H,38,40)(H4,35,36,37)/t23?,27?,28-,29+,33+/m1/s1
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0.360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289587
PNG
(3-Methyl-biphenyl-4-carboxylic acid [(R)-4-guanidi...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1 |TLB:30:28:25:23|
Show InChI InChI=1S/C29H39BN4O3/c1-18-15-20(19-9-6-5-7-10-19)12-13-22(18)26(35)34-25(11-8-14-33-27(31)32)30-36-24-17-21-16-23(28(21,2)3)29(24,4)37-30/h5-7,9-10,12-13,15,21,23-25H,8,11,14,16-17H2,1-4H3,(H,34,35)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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0.420n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094115
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cn3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
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0.440n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289575
PNG
(3-Methyl-2'-trifluoromethyl-biphenyl-4-carboxylic ...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1C(F)(F)F |TLB:30:28:25:23|
Show InChI InChI=1S/C30H38BF3N4O3/c1-17-14-18(21-8-5-6-9-22(21)30(32,33)34)11-12-20(17)26(39)38-25(10-7-13-37-27(35)36)31-40-24-16-19-15-23(28(19,2)3)29(24,4)41-31/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,38,39)(H4,35,36,37)/t19?,23?,24-,25+,29+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094100
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-iodo-2'-sul...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3I)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20IN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.600n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289591
PNG
(2'-Diethylsulfamoyl-3-methyl-biphenyl-4-carboxylic...)
Show SMILES CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C33H48BN5O5S/c1-7-39(8-2)45(41,42)26-13-10-9-12-25(26)22-15-16-24(21(3)18-22)30(40)38-29(14-11-17-37-31(35)36)34-43-28-20-23-19-27(32(23,4)5)33(28,6)44-34/h9-10,12-13,15-16,18,23,27-29H,7-8,11,14,17,19-20H2,1-6H3,(H,38,40)(H4,35,36,37)/t23?,27?,28-,29+,33+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
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0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094096
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-chloro-2'-s...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Cl)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20ClN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.700n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094090
PNG
(2-(5-Carbamimidoyl-2,3-dihydro-1H-indol-3-yl)-N-(2...)
Show SMILES NC(=N)c1ccc2NCC(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H23N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,16,27H,12-13H2,(H3,24,25)(H,28,29)(H2,26,30,31)
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0.710n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094096
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-chloro-2'-s...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Cl)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20ClN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.790n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X from rabbit purified enzyme


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094092
PNG
(CHEMBL336661 | N-(3-Bromo-2'-sulfamoyl-biphenyl-4-...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Br)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20BrN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X from rabbit purified enzyme


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094115
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cn3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
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0.920n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O |TLB:30:28:25:23|
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.920n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094115
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cn3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
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0.930n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X from rabbit purified enzyme


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289576
PNG
(Biphenyl-4-carboxylic acid [(R)-4-guanidino-1-((2S...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H37BN4O3/c1-27(2)21-16-22(27)28(3)23(17-21)35-29(36-28)24(10-7-15-32-26(30)31)33-25(34)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-6,8-9,11-14,21-24H,7,10,15-17H2,1-3H3,(H,33,34)(H4,30,31,32)/t21?,22?,23-,24+,28+/m1/s1
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0.940n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289598
PNG
(3-Fluoro-biphenyl-4-carboxylic acid [(R)-4-guanidi...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1F)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H36BFN4O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)20-12-11-18(14-21(20)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289588
PNG
(3-Amino-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1N)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H38BN5O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)20-12-11-18(14-21(20)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16,30H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289596
PNG
(CHEMBL264370 | N-[(1S)-4-{[(Z)-amino(imino)methyl]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)B(O)O
Show InChI InChI=1S/C18H23BN4O3/c20-18(21)22-12-4-7-16(19(25)26)23-17(24)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,25-26H,4,7,12H2,(H,23,24)(H4,20,21,22)/t16-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12775
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)
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2.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094102
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-methyl-2'-s...)
Show SMILES Cc1cc(ccc1NC(=O)Cc1c[nH]c2ccc(cc12)C(N)=N)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H23N5O3S/c1-14-10-15(18-4-2-3-5-22(18)33(27,31)32)6-8-20(14)29-23(30)12-17-13-28-21-9-7-16(24(25)26)11-19(17)21/h2-11,13,28H,12H2,1H3,(H3,25,26)(H,29,30)(H2,27,31,32)
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2.30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094114
PNG
(2-(6-Carbamimidoyl-benzoimidazol-1-yl)-N-(2'-sulfa...)
Show SMILES NC(=N)c1ccc2ncn(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C22H20N6O3S/c23-22(24)15-7-10-18-19(11-15)28(13-26-18)12-21(29)27-16-8-5-14(6-9-16)17-3-1-2-4-20(17)32(25,30)31/h1-11,13H,12H2,(H3,23,24)(H,27,29)(H2,25,30,31)
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2.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289575
PNG
(3-Methyl-2'-trifluoromethyl-biphenyl-4-carboxylic ...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1C(F)(F)F |TLB:30:28:25:23|
Show InChI InChI=1S/C30H38BF3N4O3/c1-17-14-18(21-8-5-6-9-22(21)30(32,33)34)11-12-20(17)26(39)38-25(10-7-13-37-27(35)36)31-40-24-16-19-15-23(28(19,2)3)29(24,4)41-31/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,38,39)(H4,35,36,37)/t19?,23?,24-,25+,29+/m1/s1
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094094
PNG
(2-(6-Carbamimidoyl-indazol-1-yl)-N-[5-(2-sulfamoyl...)
Show SMILES NC(=N)c1ccc2cnn(CC(=O)Nc3ccc(cn3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C21H19N7O3S/c22-21(23)13-5-6-15-11-26-28(17(15)9-13)12-20(29)27-19-8-7-14(10-25-19)16-3-1-2-4-18(16)32(24,30)31/h1-11H,12H2,(H3,22,23)(H2,24,30,31)(H,25,27,29)
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3.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094097
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-fluoro-2'-s...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3F)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20FN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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3.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094091
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(2'-methylsulf...)
Show SMILES CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(cc23)C(N)=N)cc1
Show InChI InChI=1S/C24H23N5O3S/c1-27-33(31,32)22-5-3-2-4-19(22)15-6-9-18(10-7-15)29-23(30)13-17-14-28-21-11-8-16(24(25)26)12-20(17)21/h2-12,14,27-28H,13H2,1H3,(H3,25,26)(H,29,30)
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3.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289579
PNG
(3'-Methanesulfonylamino-biphenyl-3-carboxylic acid...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1cccc(c1)-c1cccc(NS(C)(=O)=O)c1 |THB:8:6:1:4|
Show InChI InChI=1S/C29H40BN5O5S/c1-28(2)21-16-23(28)29(3)24(17-21)39-30(40-29)25(12-7-13-33-27(31)32)34-26(36)20-10-5-8-18(14-20)19-9-6-11-22(15-19)35-41(4,37)38/h5-6,8-11,14-15,21,23-25,35H,7,12-13,16-17H2,1-4H3,(H,34,36)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289579
PNG
(3'-Methanesulfonylamino-biphenyl-3-carboxylic acid...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1cccc(c1)-c1cccc(NS(C)(=O)=O)c1 |THB:8:6:1:4|
Show InChI InChI=1S/C29H40BN5O5S/c1-28(2)21-16-23(28)29(3)24(17-21)39-30(40-29)25(12-7-13-33-27(31)32)34-26(36)20-10-5-8-18(14-20)19-9-6-11-22(15-19)35-41(4,37)38/h5-6,8-11,14-15,21,23-25,35H,7,12-13,16-17H2,1-4H3,(H,34,36)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094113
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(2'-ethylsulfa...)
Show SMILES CCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(cc23)C(N)=N)cc1
Show InChI InChI=1S/C25H25N5O3S/c1-2-29-34(32,33)23-6-4-3-5-20(23)16-7-10-19(11-8-16)30-24(31)14-18-15-28-22-12-9-17(25(26)27)13-21(18)22/h3-13,15,28-29H,2,14H2,1H3,(H3,26,27)(H,30,31)
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4.10n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289587
PNG
(3-Methyl-biphenyl-4-carboxylic acid [(R)-4-guanidi...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1 |TLB:30:28:25:23|
Show InChI InChI=1S/C29H39BN4O3/c1-18-15-20(19-9-6-5-7-10-19)12-13-22(18)26(35)34-25(11-8-14-33-27(31)32)30-36-24-17-21-16-23(28(21,2)3)29(24,4)37-30/h5-7,9-10,12-13,15,21,23-25H,8,11,14,16-17H2,1-4H3,(H,34,35)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289595
PNG
(2-Amino-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(c(N)c1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H38BN5O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)18-11-12-20(21(30)14-18)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16,30H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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4.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289584
PNG
(3-Nitro-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1C1(C)OB(OC1C2)C(CCC[N-]C(N)=[NH2+])NC(=O)c1ccc(cc1[N+]([O-])=O)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H36BN5O5/c1-27(2)19-15-22(27)28(3)23(16-19)38-29(39-28)24(10-7-13-32-26(30)31)33-25(35)20-12-11-18(14-21(20)34(36)37)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16H2,1-3H3,(H5,30,31,32,33,35)
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4.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289581
PNG
(2-Nitro-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1C1(C)OB(OC1C2)C(CCC[N-]C(N)=[NH2+])NC(=O)c1ccc(-c2ccccc2)c(c1)[N+]([O-])=O |THB:8:6:1:4|
Show InChI InChI=1S/C28H36BN5O5/c1-27(2)19-15-22(27)28(3)23(16-19)38-29(39-28)24(10-7-13-32-26(30)31)33-25(35)18-11-12-20(21(14-18)34(36)37)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16H2,1-3H3,(H5,30,31,32,33,35)
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4.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289581
PNG
(2-Nitro-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1C1(C)OB(OC1C2)C(CCC[N-]C(N)=[NH2+])NC(=O)c1ccc(-c2ccccc2)c(c1)[N+]([O-])=O |THB:8:6:1:4|
Show InChI InChI=1S/C28H36BN5O5/c1-27(2)19-15-22(27)28(3)23(16-19)38-29(39-28)24(10-7-13-32-26(30)31)33-25(35)18-11-12-20(21(14-18)34(36)37)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16H2,1-3H3,(H5,30,31,32,33,35)
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4.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289588
PNG
(3-Amino-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1N)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H38BN5O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)20-12-11-18(14-21(20)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16,30H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289595
PNG
(2-Amino-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(c(N)c1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H38BN5O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)18-11-12-20(21(30)14-18)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16,30H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12775
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)
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6n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against fXa from rabbit purified enzyme


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50072445
PNG
(CHEMBL139063 | CHEMBL279628 | [3-(3-Carbamimidoyl-...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C26H25N5O6S/c1-36-23(32)15-26(14-21(31-37-26)17-5-4-6-18(13-17)24(27)28)25(33)30-19-11-9-16(10-12-19)20-7-2-3-8-22(20)38(29,34)35/h2-13H,14-15H2,1H3,(H3,27,28)(H,30,33)(H2,29,34,35)
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6.30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289594
PNG
(2-Biphenyl-4-yl-N-[(R)-4-guanidino-1-((2S,6R)-2,9,...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)Cc1ccc(cc1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C29H39BN4O3/c1-28(2)22-17-23(28)29(3)24(18-22)36-30(37-29)25(10-7-15-33-27(31)32)34-26(35)16-19-11-13-21(14-12-19)20-8-5-4-6-9-20/h4-6,8-9,11-14,22-25H,7,10,15-18H2,1-3H3,(H,34,35)(H4,31,32,33)/t22?,23?,24-,25+,29+/m1/s1
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6.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50076548
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-3-(2-h...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)cc(CCO)c2c1
Show InChI InChI=1S/C25H30N4O2/c26-25(27)20-6-7-23-22(15-20)21(10-13-30)16-29(23)17-24(31)28-11-8-19(9-12-28)14-18-4-2-1-3-5-18/h1-7,15-16,19,30H,8-14,17H2,(H3,26,27)
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7n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094093
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(2'-dimethylsu...)
Show SMILES CN(C)S(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(cc23)C(N)=N)cc1
Show InChI InChI=1S/C25H25N5O3S/c1-30(2)34(32,33)23-6-4-3-5-20(23)16-7-10-19(11-8-16)29-24(31)14-18-15-28-22-12-9-17(25(26)27)13-21(18)22/h3-13,15,28H,14H2,1-2H3,(H3,26,27)(H,29,31)
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7n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50076545
PNG
(CHEMBL422722 | {1-[2-(4-Benzyl-piperidin-1-yl)-2-o...)
Show SMILES COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H30N4O3/c1-33-25(32)15-21-16-30(23-8-7-20(26(27)28)14-22(21)23)17-24(31)29-11-9-19(10-12-29)13-18-5-3-2-4-6-18/h2-8,14,16,19H,9-13,15,17H2,1H3,(H3,27,28)
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7.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289589
PNG
(Biphenyl-3-carboxylic acid [(R)-4-guanidino-1-((2S...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1cccc(c1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H37BN4O3/c1-27(2)21-16-22(27)28(3)23(17-21)35-29(36-28)24(13-8-14-32-26(30)31)33-25(34)20-12-7-11-19(15-20)18-9-5-4-6-10-18/h4-7,9-12,15,21-24H,8,13-14,16-17H2,1-3H3,(H,33,34)(H4,30,31,32)/t21?,22?,23-,24+,28+/m1/s1
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7.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
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