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PubMed code 11960487

Compile data set for download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
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
Prothrombin


(Homo sapiens (Human))		BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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 4.5n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human thrombin

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Serine protease 1/Trypsin-2


(Homo sapiens (Human))		BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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 50.3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human trypsin

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))		BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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 1.70E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human plasmin

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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 3.76E+3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human Coagulation factor Xa (fXa)

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))		BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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 2.09E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human Activated protein C

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))		BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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 4.54E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibitory constant (Ki) was determined against human Tissue plasminogen activator (tissue plasminogen activator)

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112083
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccc1
Show InChI InChI=1S/C26H26N6O3/c1-31-22-12-9-18(26(35)32(14-13-24(33)34)20-5-3-2-4-6-20)15-21(22)30-23(31)16-29-19-10-7-17(8-11-19)25(27)28/h2-12,15,29H,13-14,16H2,1H3,(H3,27,28)(H,33,34)
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n/an/a 5.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 9.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112080
PNG
(4-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCCC(O)=O)c1ccccc1
Show InChI InChI=1S/C27H28N6O3/c1-32-23-14-11-19(27(36)33(15-5-8-25(34)35)21-6-3-2-4-7-21)16-22(23)31-24(32)17-30-20-12-9-18(10-13-20)26(28)29/h2-4,6-7,9-14,16,30H,5,8,15,17H2,1H3,(H3,28,29)(H,34,35)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112087
PNG
(({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-methy...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C25H24N6O3/c1-30-21-12-9-17(25(34)31(15-23(32)33)19-5-3-2-4-6-19)13-20(21)29-22(30)14-28-18-10-7-16(8-11-18)24(26)27/h2-13,28H,14-15H2,1H3,(H3,26,27)(H,32,33)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112085
PNG
(CHEMBL298500 | [{2-[(4-Carbamimidoyl-phenylamino)-...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C27H25N7O4S/c1-33-22-12-11-20(14-21(22)32-24(33)15-31-19-9-7-18(8-10-19)27(28)29)34(16-25(35)36)39(37,38)23-6-2-4-17-5-3-13-30-26(17)23/h2-14,31H,15-16H2,1H3,(H3,28,29)(H,35,36)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112073
PNG
(CHEMBL417360 | [{2-[2-(4-Carbamimidoyl-phenyl)-eth...)
Show SMILES Cn1c(CCc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C28H26N6O4S/c1-33-23-13-12-21(16-22(23)32-25(33)14-9-18-7-10-20(11-8-18)28(29)30)34(17-26(35)36)39(37,38)24-6-2-4-19-5-3-15-31-27(19)24/h2-8,10-13,15-16H,9,14,17H2,1H3,(H3,29,30)(H,35,36)
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n/an/a 32n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112095
PNG
(({2-[2-(4-Carbamimidoyl-phenyl)-ethyl]-1-methyl-1H...)
Show SMILES Cn1c(CCc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C26H25N5O3/c1-30-22-13-12-19(26(34)31(16-24(32)33)20-5-3-2-4-6-20)15-21(22)29-23(30)14-9-17-7-10-18(11-8-17)25(27)28/h2-8,10-13,15H,9,14,16H2,1H3,(H3,27,28)(H,32,33)
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n/an/a 54n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112081
PNG
(CHEMBL51528 | [[2-(4-Carbamimidoyl-phenoxymethyl)-...)
Show SMILES Cn1c(COc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C27H24N6O5S/c1-32-22-12-9-19(14-21(22)31-24(32)16-38-20-10-7-18(8-11-20)27(28)29)33(15-25(34)35)39(36,37)23-6-2-4-17-5-3-13-30-26(17)23/h2-14H,15-16H2,1H3,(H3,28,29)(H,34,35)
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n/an/a 58n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112093
PNG
(CHEMBL46434 | [[2-(4-Carbamimidoyl-benzyl)-1-methy...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C27H24N6O4S/c1-32-22-12-11-20(15-21(22)31-24(32)14-17-7-9-19(10-8-17)27(28)29)33(16-25(34)35)38(36,37)23-6-2-4-18-5-3-13-30-26(18)23/h2-13,15H,14,16H2,1H3,(H3,28,29)(H,34,35)
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n/an/a 120n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112079
PNG
(4-[[2-(4-Carbamimidoyl-benzyl)-1-methyl-1H-benzoim...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(ccc12)N(CCCC(O)=O)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C29H28N6O4S/c1-34-24-14-13-22(18-23(24)33-26(34)17-19-9-11-21(12-10-19)29(30)31)35(16-4-8-27(36)37)40(38,39)25-7-2-5-20-6-3-15-32-28(20)25/h2-3,5-7,9-15,18H,4,8,16-17H2,1H3,(H3,30,31)(H,36,37)
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n/an/a 130n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50112074
PNG
(4-[1-Methyl-5-(quinoline-8-sulfonylamino)-1H-benzo...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc12
Show InChI InChI=1S/C25H22N6O2S/c1-31-21-12-11-19(30-34(32,33)22-6-2-4-17-5-3-13-28-24(17)22)15-20(21)29-23(31)14-16-7-9-18(10-8-16)25(26)27/h2-13,15,30H,14H2,1H3,(H3,26,27)
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n/an/a 260n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112094
PNG
(CHEMBL49216 | {[2-(4-Carbamimidoyl-phenoxymethyl)-...)
Show SMILES Cn1c(COc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C25H23N5O4/c1-29-21-12-9-17(25(33)30(14-23(31)32)18-5-3-2-4-6-18)13-20(21)28-22(29)15-34-19-10-7-16(8-11-19)24(26)27/h2-13H,14-15H2,1H3,(H3,26,27)(H,31,32)
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n/an/a 330n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112077
PNG
(4-[5-(Isoquinoline-5-sulfonylamino)-1-methyl-1H-be...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3cccc4cnccc34)ccc12
Show InChI InChI=1S/C25H22N6O2S/c1-31-22-10-9-19(30-34(32,33)23-4-2-3-18-15-28-12-11-20(18)23)14-21(22)29-24(31)13-16-5-7-17(8-6-16)25(26)27/h2-12,14-15,30H,13H2,1H3,(H3,26,27)
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n/an/a 510n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112089
PNG
(4-[1-Methyl-5-(naphthalene-1-sulfonylamino)-1H-ben...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc12
Show InChI InChI=1S/C26H23N5O2S/c1-31-23-14-13-20(30-34(32,33)24-8-4-6-18-5-2-3-7-21(18)24)16-22(23)29-25(31)15-17-9-11-19(12-10-17)26(27)28/h2-14,16,30H,15H2,1H3,(H3,27,28)
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n/an/a 600n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112076
PNG
(4-[5-(Benzenesulfonyl-methyl-amino)-1-methyl-1H-be...)
Show SMILES CN(c1ccc2n(C)c(Cc3ccc(cc3)C(N)=N)nc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H23N5O2S/c1-27-21-13-12-18(28(2)31(29,30)19-6-4-3-5-7-19)15-20(21)26-22(27)14-16-8-10-17(11-9-16)23(24)25/h3-13,15H,14H2,1-2H3,(H3,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112082
PNG
(4-(5-Benzenesulfonylamino-1-methyl-1H-benzoimidazo...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3ccccc3)ccc12
Show InChI InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50112092
PNG
(4-[1-Methyl-5-(pyridine-3-sulfonylamino)-1H-benzoi...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3cccnc3)ccc12
Show InChI InChI=1S/C21H20N6O2S/c1-27-19-9-8-16(26-30(28,29)17-3-2-10-24-13-17)12-18(19)25-20(27)11-14-4-6-15(7-5-14)21(22)23/h2-10,12-13,26H,11H2,1H3,(H3,22,23)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112075
PNG
(4-[5-(2,5-Dimethoxy-benzenesulfonylamino)-1-methyl...)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)Nc1ccc2n(C)c(Cc3ccc(cc3)C(N)=N)nc2c1
Show InChI InChI=1S/C24H25N5O4S/c1-29-20-10-8-17(28-34(30,31)22-14-18(32-2)9-11-21(22)33-3)13-19(20)27-23(29)12-15-4-6-16(7-5-15)24(25)26/h4-11,13-14,28H,12H2,1-3H3,(H3,25,26)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112091
PNG
(4-(5-Benzenesulfonylamino-1-ethyl-1H-benzoimidazol...)
Show SMILES CCn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3ccccc3)ccc12
Show InChI InChI=1S/C23H23N5O2S/c1-2-28-21-13-12-18(27-31(29,30)19-6-4-3-5-7-19)15-20(21)26-22(28)14-16-8-10-17(11-9-16)23(24)25/h3-13,15,27H,2,14H2,1H3,(H3,24,25)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112088
PNG
(4-(5-Benzenesulfonylamino-1-propyl-1H-benzoimidazo...)
Show SMILES CCCn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3ccccc3)ccc12
Show InChI InChI=1S/C24H25N5O2S/c1-2-14-29-22-13-12-19(28-32(30,31)20-6-4-3-5-7-20)16-21(22)27-23(29)15-17-8-10-18(11-9-17)24(25)26/h3-13,16,28H,2,14-15H2,1H3,(H3,25,26)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112090
PNG
(4-(5-Benzenesulfonylamino-1H-benzoimidazol-2-ylmet...)
Show SMILES NC(=N)c1ccc(Cc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3[nH]2)cc1
Show InChI InChI=1S/C21H19N5O2S/c22-21(23)15-8-6-14(7-9-15)12-20-24-18-11-10-16(13-19(18)25-20)26-29(27,28)17-4-2-1-3-5-17/h1-11,13,26H,12H2,(H3,22,23)(H,24,25)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112078
PNG
(4-[1-Methyl-5-(naphthalene-2-sulfonylamino)-1H-ben...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc12
Show InChI InChI=1S/C26H23N5O2S/c1-31-24-13-11-21(30-34(32,33)22-12-10-18-4-2-3-5-20(18)15-22)16-23(24)29-25(31)14-17-6-8-19(9-7-17)26(27)28/h2-13,15-16,30H,14H2,1H3,(H3,27,28)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50112084
PNG
(4-[5-(3,5-Bis-trifluoromethyl-benzenesulfonylamino...)
Show SMILES Cn1c(Cc2ccc(cc2)C(N)=N)nc2cc(NS(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H19F6N5O2S/c1-35-20-7-6-17(12-19(20)33-21(35)8-13-2-4-14(5-3-13)22(31)32)34-38(36,37)18-10-15(23(25,26)27)9-16(11-18)24(28,29)30/h2-7,9-12,34H,8H2,1H3,(H3,31,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim Pharma KG

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay

J Med Chem 45: 1757-66 (2002)


BindingDB Entry DOI: 10.7270/Q2GX49W5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%