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Compile Data Set for Download or QSAR

Found 333 hits with Last Name = 'clare' and Initial = 'bw'   
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
Collagenase ColA


(Clostridium perfringens)		BDBM50100812
PNG
(2-(N-(2-nitrobenzyl)-2,3,4,5,6-pentafluorophenylsu...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
Show InChI InChI=1S/C16H12F5N3O6S/c1-7(16(25)22-26)23(6-8-4-2-3-5-9(8)24(27)28)31(29,30)15-13(20)11(18)10(17)12(19)14(15)21/h2-5,7,26H,6H2,1H3,(H,22,25)
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 5n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100785
PNG
(CHEMBL73573 | N-Hydroxy-2-[(2-nitro-benzyl)-(3-tri...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)NO
Show InChI InChI=1S/C17H16F3N3O6S/c1-11(16(24)21-25)22(10-12-5-2-3-8-15(12)23(26)27)30(28,29)14-7-4-6-13(9-14)17(18,19)20/h2-9,11,25H,10H2,1H3,(H,21,24)
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 5n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100781
PNG
(CHEMBL73260 | N-Hydroxy-2-[(naphthalene-1-sulfonyl...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccc2ccccc12)C(=O)NO
Show InChI InChI=1S/C20H19N3O6S/c1-14(20(24)21-25)22(13-16-8-3-5-11-18(16)23(26)27)30(28,29)19-12-6-9-15-7-2-4-10-17(15)19/h2-12,14,25H,13H2,1H3,(H,21,24)
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 6n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
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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 6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase ColA


(Clostridium perfringens)		BDBM50100837
PNG
(4-[(1-Hydroxycarbamoyl-ethyl)-(2-nitro-benzyl)-sul...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccc(cc1)C(O)=O)C(=O)NO
Show InChI InChI=1S/C17H17N3O8S/c1-11(16(21)18-24)19(10-13-4-2-3-5-15(13)20(25)26)29(27,28)14-8-6-12(7-9-14)17(22)23/h2-9,11,24H,10H2,1H3,(H,18,21)(H,22,23)
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 7n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100838
PNG
(2-[({[(4-chlorophenyl)sulfonyl]amino}carbonyl)(2-n...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C17H17ClN4O7S/c1-11(16(23)19-25)21(10-12-4-2-3-5-15(12)22(26)27)17(24)20-30(28,29)14-8-6-13(18)7-9-14/h2-9,11,25H,10H2,1H3,(H,19,23)(H,20,24)
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 7n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100842
PNG
(2-[(Heptadecafluorooctane-1-sulfonyl)-(2-nitro-ben...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
Show InChI InChI=1S/C18H12F17N3O6S/c1-7(10(39)36-40)37(6-8-4-2-3-5-9(8)38(41)42)45(43,44)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-5,7,40H,6H2,1H3,(H,36,39)
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 8n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100805
PNG
(CHEMBL73778 | {3-[(1-Hydroxycarbamoyl-ethyl)-(2-ni...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NO
Show InChI InChI=1S/C21H26N4O8S/c1-14(19(26)23-28)24(13-15-8-5-6-11-18(15)25(29)30)34(31,32)17-10-7-9-16(12-17)22-20(27)33-21(2,3)4/h5-12,14,28H,13H2,1-4H3,(H,22,27)(H,23,26)
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 8n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100847
PNG
(2-[3-Benzoyl-1-(2-nitro-benzyl)-thioureido]-N-hydr...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=S)NC(=O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C18H18N4O5S/c1-12(16(23)20-25)21(11-14-9-5-6-10-15(14)22(26)27)18(28)19-17(24)13-7-3-2-4-8-13/h2-10,12,25H,11H2,1H3,(H,20,23)(H,19,24,28)
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 8n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100795
PNG
(3-[(1-Hydroxycarbamoyl-ethyl)-(2-nitro-benzyl)-sul...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccc(c1)C(O)=O)C(=O)NO
Show InChI InChI=1S/C17H17N3O8S/c1-11(16(21)18-24)19(10-13-5-2-3-8-15(13)20(25)26)29(27,28)14-7-4-6-12(9-14)17(22)23/h2-9,11,24H,10H2,1H3,(H,18,21)(H,22,23)
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 8n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100783
PNG
(CHEMBL74172 | N-Hydroxy-2-[(naphthalene-2-sulfonyl...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccc2ccccc2c1)C(=O)NO
Show InChI InChI=1S/C20H19N3O6S/c1-14(20(24)21-25)22(13-17-8-4-5-9-19(17)23(26)27)30(28,29)18-11-10-15-6-2-3-7-16(15)12-18/h2-12,14,25H,13H2,1H3,(H,21,24)
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 8n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100796
PNG
(2-[({[(4-fluorophenyl)sulfonyl]amino}carbonyl)(2-n...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)NO
Show InChI InChI=1S/C17H17FN4O7S/c1-11(16(23)19-25)21(10-12-4-2-3-5-15(12)22(26)27)17(24)20-30(28,29)14-8-6-13(18)7-9-14/h2-9,11,25H,10H2,1H3,(H,19,23)(H,20,24)
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 8n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100770
PNG
(2-[(5-Dimethylamino-naphthalene-1-sulfonyl)-(2-nit...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)NO
Show InChI InChI=1S/C22H24N4O6S/c1-15(22(27)23-28)25(14-16-8-4-5-11-19(16)26(29)30)33(31,32)21-13-7-9-17-18(21)10-6-12-20(17)24(2)3/h4-13,15,28H,14H2,1-3H3,(H,23,27)
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 9n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100774
PNG
(2-[(2,4-Dinitro-phenylsulfanyl)-(2-nitro-benzyl)-a...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)Sc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NO
Show InChI InChI=1S/C16H15N5O8S/c1-10(16(22)17-23)18(9-11-4-2-3-5-13(11)20(26)27)30-15-7-6-12(19(24)25)8-14(15)21(28)29/h2-8,10,23H,9H2,1H3,(H,17,22)
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 9n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100786
PNG
(2-[(3-Chloro-4-nitro-benzenesulfonyl)-(2-nitro-ben...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccc(c(Cl)c1)[N+]([O-])=O)C(=O)NO
Show InChI InChI=1S/C16H15ClN4O8S/c1-10(16(22)18-23)19(9-11-4-2-3-5-14(11)20(24)25)30(28,29)12-6-7-15(21(26)27)13(17)8-12/h2-8,10,23H,9H2,1H3,(H,18,22)
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 9n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100791
PNG
(CHEMBL72152 | N-hydroxy-2-[({[(2-methylphenyl)sulf...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)NS(=O)(=O)c1ccccc1C)C(=O)NO
Show InChI InChI=1S/C18H20N4O7S/c1-12-7-3-6-10-16(12)30(28,29)20-18(24)21(13(2)17(23)19-25)11-14-8-4-5-9-15(14)22(26)27/h3-10,13,25H,11H2,1-2H3,(H,19,23)(H,20,24)
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 9n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100801
PNG
(CHEMBL73512 | {5-[(1-Hydroxycarbamoyl-ethyl)-(2-ni...)
Show SMILES COc1ccc(cc1NC(=O)OC(C)(C)C)S(=O)(=O)N(Cc1ccccc1[N+]([O-])=O)C(C)C(=O)NO
Show InChI InChI=1S/C22H28N4O9S/c1-14(20(27)24-29)25(13-15-8-6-7-9-18(15)26(30)31)36(32,33)16-10-11-19(34-5)17(12-16)23-21(28)35-22(2,3)4/h6-12,14,29H,13H2,1-5H3,(H,23,28)(H,24,27)
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 9n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100821
PNG
(CHEMBL422234 | N-Hydroxy-2-[(2-nitro-benzyl)-(quin...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccc2cccnc12)C(=O)NO
Show InChI InChI=1S/C19H18N4O6S/c1-13(19(24)21-25)22(12-15-6-2-3-9-16(15)23(26)27)30(28,29)17-10-4-7-14-8-5-11-20-18(14)17/h2-11,13,25H,12H2,1H3,(H,21,24)
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 9n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100853
PNG
(CHEMBL75940 | {4-[(1-Hydroxycarbamoyl-ethyl)-(2-ni...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NO
Show InChI InChI=1S/C21H26N4O8S/c1-14(19(26)23-28)24(13-15-7-5-6-8-18(15)25(29)30)34(31,32)17-11-9-16(10-12-17)22-20(27)33-21(2,3)4/h5-12,14,28H,13H2,1-4H3,(H,22,27)(H,23,26)
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 9n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100798
PNG
(2-(N-(2-nitrobenzyl)-2,2,12,12,15,15,18,18,18-nona...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
Show InChI InChI=1S/C14H12F9N3O6S/c1-7(10(27)24-28)25(6-8-4-2-3-5-9(8)26(29)30)33(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-5,7,28H,6H2,1H3,(H,24,27)
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 10n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100802
PNG
(CHEMBL423310 | N-Hydroxy-2-[(2-nitro-benzyl)-(thio...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccs1)C(=O)NO
Show InChI InChI=1S/C14H15N3O6S2/c1-10(14(18)15-19)16(25(22,23)13-7-4-8-24-13)9-11-5-2-3-6-12(11)17(20)21/h2-8,10,19H,9H2,1H3,(H,15,18)
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 10n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100810
PNG
(CHEMBL72845 | N-Hydroxy-2-[(3-nitro-benzenesulfony...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cccc(c1)[N+]([O-])=O)C(=O)NO
Show InChI InChI=1S/C16H16N4O8S/c1-11(16(21)17-22)18(10-12-5-2-3-8-15(12)20(25)26)29(27,28)14-7-4-6-13(9-14)19(23)24/h2-9,11,22H,10H2,1H3,(H,17,21)
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 10n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100823
PNG
(2-[(4-Acetyl-benzenesulfonyl)-(2-nitro-benzyl)-ami...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccc(cc1)C(C)=O)C(=O)NO
Show InChI InChI=1S/C18H19N3O7S/c1-12(18(23)19-24)20(11-15-5-3-4-6-17(15)21(25)26)29(27,28)16-9-7-14(8-10-16)13(2)22/h3-10,12,24H,11H2,1-2H3,(H,19,23)
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 10n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087941
PNG
(CHEMBL301811 | N-{4-[(N-Guanidino)-sulfamoyl]-phen...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(cc1)S(=O)(=O)NN=C(N)N |wD:19.19,(.88,-9.39,;2.14,-10.29,;3.55,-9.66,;4.81,-10.57,;4.65,-12.1,;3.26,-12.74,;1.99,-11.83,;5.93,-13.01,;5.02,-14.27,;6.85,-11.77,;7.15,-13.95,;7.56,-15.44,;6.47,-16.53,;9.09,-15.49,;9.81,-16.85,;11.35,-16.91,;12.07,-18.28,;11.38,-19.28,;13.61,-18.32,;14.33,-19.69,;13.49,-21.01,;12.01,-21.4,;10.8,-20.42,;9.5,-21.24,;9.89,-22.74,;11.42,-22.83,;15.87,-19.76,;16.68,-18.45,;16.59,-21.1,;18.12,-21.17,;18.94,-19.86,;20.46,-19.92,;21.18,-21.3,;20.38,-22.59,;18.85,-22.53,;22.71,-21.35,;22.71,-22.77,;22.71,-19.95,;24.12,-21.4,;24.81,-20.17,;26.23,-20.17,;26.92,-21.4,;26.92,-18.95,)|
Show InChI InChI=1S/C24H30N10O7S2/c1-15-2-6-18(7-3-15)42(38,39)33-24(37)28-11-10-21(35)31-20(12-17-13-27-14-29-17)22(36)30-16-4-8-19(9-5-16)43(40,41)34-32-23(25)26/h2-9,13-14,20,34H,10-12H2,1H3,(H,27,29)(H,30,36)(H,31,35)(H4,25,26,32)(H2,28,33,37)/t20-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100855
PNG
(CHEMBL72471 | N-Hydroxy-2-[3-naphthalen-1-yl-1-(2-...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)Nc1cccc2ccccc12)C(=O)NO
Show InChI InChI=1S/C21H20N4O5/c1-14(20(26)23-28)24(13-16-8-3-5-12-19(16)25(29)30)21(27)22-18-11-6-9-15-7-2-4-10-17(15)18/h2-12,14,28H,13H2,1H3,(H,22,27)(H,23,26)
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 10n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100858
PNG
(CHEMBL72612 | N-hydroxy-2-[({[(2-methylphenyl)sulf...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)NS(=O)(=O)c1ccc(C)cc1)C(=O)NO
Show InChI InChI=1S/C18H20N4O7S/c1-12-7-9-15(10-8-12)30(28,29)20-18(24)21(13(2)17(23)19-25)11-14-5-3-4-6-16(14)22(26)27/h3-10,13,25H,11H2,1-2H3,(H,19,23)(H,20,24)
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 10n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087898
PNG
(1-(3-Phenyl-2-(N-Toluene-4-sulfonyl)ureido-propion...)
Show SMILES [#6]-c1ccc(cc1)S(=O)(=O)[#7]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](=O)-[#7]-c1ccc(cc1)S(=O)(=O)[#7]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C29H34N8O7S2/c1-19-9-13-22(14-10-19)45(41,42)35-29(40)33-24(18-20-6-3-2-4-7-20)27(39)37-17-5-8-25(37)26(38)32-21-11-15-23(16-12-21)46(43,44)36-34-28(30)31/h2-4,6-7,9-16,24-25,36H,5,8,17-18H2,1H3,(H,32,38)(H4,30,31,34)(H2,33,35,40)/t24-,25?/m0/s1
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 10n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100834
PNG
(2-[(3,5-Dichloro-2-hydroxy-benzenesulfonyl)-(2-nit...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cc(Cl)cc(Cl)c1O)C(=O)NO
Show InChI InChI=1S/C16H15Cl2N3O7S/c1-9(16(23)19-24)20(8-10-4-2-3-5-13(10)21(25)26)29(27,28)14-7-11(17)6-12(18)15(14)22/h2-7,9,22,24H,8H2,1H3,(H,19,23)
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 10n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100782
PNG
(CHEMBL70476 | N-Hydroxy-2-[(2-nitro-benzenesulfony...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccccc1[N+]([O-])=O)C(=O)NO
Show InChI InChI=1S/C16H16N4O8S/c1-11(16(21)17-22)18(10-12-6-2-3-7-13(12)19(23)24)29(27,28)15-9-5-4-8-14(15)20(25)26/h2-9,11,22H,10H2,1H3,(H,17,21)
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 11n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087955
PNG
(CHEMBL52917 | [2-(2-{4-[(N-Guanidino)-sulfamoyl]-p...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-[#6]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#8]-[#6]-c2ccccc2)cc1
Show InChI InChI=1S/C29H33N7O6S/c30-28(31)34-35-43(40,41)23-15-13-22(14-16-23)32-26(37)25-12-7-17-36(25)27(38)24(18-20-8-3-1-4-9-20)33-29(39)42-19-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25,35H,7,12,17-19H2,(H,32,37)(H,33,39)(H4,30,31,34)/t24-,25?/m0/s1
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 11n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087983
PNG
(CHEMBL298925 | N-[4-(Diaminomethylene-sulfamoyl)-p...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)S(=O)(=O)NC(N)=N
Show InChI InChI=1S/C29H33N7O7S2/c1-19-9-13-22(14-10-19)45(42,43)35-29(39)33-24(18-20-6-3-2-4-7-20)27(38)36-17-5-8-25(36)26(37)32-21-11-15-23(16-12-21)44(40,41)34-28(30)31/h2-4,6-7,9-16,24-25H,5,8,17-18H2,1H3,(H,32,37)(H4,30,31,34)(H2,33,35,39)/t24-,25?/m0/s1
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 12n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100797
PNG
(CHEMBL74054 | N-Hydroxy-2-[(2-nitro-benzyl)-(2-nit...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)Sc1ccccc1[N+]([O-])=O)C(=O)NO
Show InChI InChI=1S/C16H16N4O6S/c1-11(16(21)17-22)18(10-12-6-2-3-7-13(12)19(23)24)27-15-9-5-4-8-14(15)20(25)26/h2-9,11,22H,10H2,1H3,(H,17,21)
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 12n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100844
PNG
(2-[(4-Acetylamino-benzenesulfonyl)-(2-nitro-benzyl...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NO
Show InChI InChI=1S/C18H20N4O7S/c1-12(18(24)20-25)21(11-14-5-3-4-6-17(14)22(26)27)30(28,29)16-9-7-15(8-10-16)19-13(2)23/h3-10,12,25H,11H2,1-2H3,(H,19,23)(H,20,24)
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 12n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100836
PNG
(2-[3-(2,4-Difluoro-phenyl)-1-(2-nitro-benzyl)-urei...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)Nc1ccc(F)cc1F)C(=O)NO
Show InChI InChI=1S/C17H16F2N4O5/c1-10(16(24)21-26)22(9-11-4-2-3-5-15(11)23(27)28)17(25)20-14-7-6-12(18)8-13(14)19/h2-8,10,26H,9H2,1H3,(H,20,25)(H,21,24)
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 12n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100816
PNG
(CHEMBL74951 | N-hydroxy-2-((2-nitrobenzyl){[(pheny...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)NS(=O)(=O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C17H18N4O7S/c1-12(16(22)18-24)20(11-13-7-5-6-10-15(13)21(25)26)17(23)19-29(27,28)14-8-3-2-4-9-14/h2-10,12,24H,11H2,1H3,(H,18,22)(H,19,23)
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 12n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100849
PNG
(CHEMBL306388 | N-Hydroxy-2-[(4-nitro-benzenesulfon...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NO
Show InChI InChI=1S/C16H16N4O8S/c1-11(16(21)17-22)18(10-12-4-2-3-5-15(12)20(25)26)29(27,28)14-8-6-13(7-9-14)19(23)24/h2-9,11,22H,10H2,1H3,(H,17,21)
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 13n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087903
PNG
((1-Benzyl-2-{2-[4-(diaminomethylene-sulfamoyl)-phe...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C29H32N6O6S/c30-28(31)34-42(39,40)23-15-13-22(14-16-23)32-26(36)25-12-7-17-35(25)27(37)24(18-20-8-3-1-4-9-20)33-29(38)41-19-21-10-5-2-6-11-21/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,32,36)(H,33,38)(H4,30,31,34)/t24-,25?/m0/s1
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 13n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100857
PNG
(CHEMBL418895 | N-Hydroxy-2-[(2-nitro-benzyl)-(4-ni...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)Sc1ccc(cc1)[N+]([O-])=O)C(=O)NO
Show InChI InChI=1S/C16H16N4O6S/c1-11(16(21)17-22)18(10-12-4-2-3-5-15(12)20(25)26)27-14-8-6-13(7-9-14)19(23)24/h2-9,11,22H,10H2,1H3,(H,17,21)
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 13n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100850
PNG
(2-[3-(3,4-Dichloro-phenyl)-1-(2-nitro-benzyl)-urei...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)NO
Show InChI InChI=1S/C17H16Cl2N4O5/c1-10(16(24)21-26)22(9-11-4-2-3-5-15(11)23(27)28)17(25)20-12-6-7-13(18)14(19)8-12/h2-8,10,26H,9H2,1H3,(H,20,25)(H,21,24)
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 14n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100776
PNG
(2-[(2,5-Dichloro-benzenesulfonyl)-(2-nitro-benzyl)...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NO
Show InChI InChI=1S/C16H15Cl2N3O6S/c1-10(16(22)19-23)20(9-11-4-2-3-5-14(11)21(24)25)28(26,27)15-8-12(17)6-7-13(15)18/h2-8,10,23H,9H2,1H3,(H,19,22)
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 14n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087907
PNG
(CHEMBL298127 | N-[4-(Diaminomethylene-sulfamoyl)-p...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(cc1)S(=O)(=O)NC(N)=N
Show InChI InChI=1S/C24H29N9O7S2/c1-15-2-6-18(7-3-15)42(39,40)33-24(36)28-11-10-21(34)31-20(12-17-13-27-14-29-17)22(35)30-16-4-8-19(9-5-16)41(37,38)32-23(25)26/h2-9,13-14,20H,10-12H2,1H3,(H,27,29)(H,30,35)(H,31,34)(H4,25,26,32)(H2,28,33,36)/t20-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087960
PNG
(CHEMBL299617 | {1-Cyclohexylmethyl-2-[2-(3-guanidi...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)C(CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16?,17-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087888
PNG
(CHEMBL53802 | N-{4-[(N-Guanidino)-sulfamoyl]-pheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(cc1)S(=O)(=O)NN=C(N)N |wD:18.18,(1.29,-9.87,;2.46,-10.92,;3.93,-10.42,;5.1,-11.44,;4.8,-12.94,;3.33,-13.48,;2.17,-12.44,;5.97,-13.98,;4.97,-15.17,;7,-12.81,;7.16,-14.97,;8.69,-15.01,;9.52,-13.72,;9.42,-16.39,;10.95,-16.45,;11.68,-17.81,;10.99,-18.81,;13.21,-17.87,;13.94,-19.22,;13.1,-20.54,;11.61,-20.92,;10.4,-19.94,;9.11,-20.79,;9.49,-22.29,;11.05,-22.38,;15.47,-19.28,;16.3,-18,;16.2,-20.63,;17.74,-20.7,;18.46,-22.08,;19.99,-22.13,;20.79,-20.84,;20.1,-19.47,;18.56,-19.41,;22.35,-20.88,;22.35,-19.49,;22.35,-22.3,;23.74,-20.94,;24.43,-19.72,;25.84,-19.72,;26.56,-18.5,;26.56,-20.94,)|
Show InChI InChI=1S/C23H28N10O7S2/c1-14-2-6-17(7-3-14)41(37,38)32-23(36)27-12-20(34)30-19(10-16-11-26-13-28-16)21(35)29-15-4-8-18(9-5-15)42(39,40)33-31-22(24)25/h2-9,11,13,19,33H,10,12H2,1H3,(H,26,28)(H,29,35)(H,30,34)(H4,24,25,31)(H2,27,32,36)/t19-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100817
PNG
(2-[3-(4-Fluoro-phenyl)-1-(2-nitro-benzyl)-ureido]-...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)Nc1ccc(F)cc1)C(=O)NO
Show InChI InChI=1S/C17H17FN4O5/c1-11(16(23)20-25)21(10-12-4-2-3-5-15(12)22(26)27)17(24)19-14-8-6-13(18)7-9-14/h2-9,11,25H,10H2,1H3,(H,19,24)(H,20,23)
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 15n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087962
PNG
(1-(Toluene-4-sulfonylaminocarbonyl)-pyrrolidine-2-...)
Show SMILES [#6]-c1ccc(cc1)S(=O)(=O)[#7]-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-c1ccc(cc1)S(=O)(=O)[#7]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C22H28N8O7S2/c1-14-4-8-16(9-5-14)38(34,35)28-22(33)30-12-2-3-18(30)20(32)25-13-19(31)26-15-6-10-17(11-7-15)39(36,37)29-27-21(23)24/h4-11,18,29H,2-3,12-13H2,1H3,(H,25,32)(H,26,31)(H,28,33)(H4,23,24,27)/t18-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087963
PNG
(CHEMBL300666 | [2-(2-{4-[(Amino-methoxy-methylene)...)
Show SMILES COC(=N)NS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C30H33N5O7S/c1-41-29(31)34-43(39,40)24-16-14-23(15-17-24)32-27(36)26-13-8-18-35(26)28(37)25(19-21-9-4-2-5-10-21)33-30(38)42-20-22-11-6-3-7-12-22/h2-7,9-12,14-17,25-26H,8,13,18-20H2,1H3,(H2,31,34)(H,32,36)(H,33,38)/t25-,26?/m0/s1
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 16n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Collagenase ColA


(Clostridium perfringens)		BDBM50100784
PNG
(2-[3-(3-Chloro-phenyl)-1-(2-nitro-benzyl)-ureido]-...)
Show SMILES CC(N(Cc1ccccc1[N+]([O-])=O)C(=O)Nc1cccc(Cl)c1)C(=O)NO
Show InChI InChI=1S/C17H17ClN4O5/c1-11(16(23)20-25)21(10-12-5-2-3-8-15(12)22(26)27)17(24)19-14-7-4-6-13(18)9-14/h2-9,11,25H,10H2,1H3,(H,19,24)(H,20,23)
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 17n/an/an/an/an/an/an/an/a



The University of Western Australia

Curated by ChEMBL


Assay Description
Inhibitory activity against clostridium histolyticum collagenase

J Med Chem 44: 2253-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X066B7
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087998
PNG
(CHEMBL50191 | N-[4-(Diaminomethylene-sulfamoyl)-ph...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(cc1)S(=O)(=O)NC(N)=N
Show InChI InChI=1S/C23H27N9O7S2/c1-14-2-6-17(7-3-14)41(38,39)32-23(35)27-12-20(33)30-19(10-16-11-26-13-28-16)21(34)29-15-4-8-18(9-5-15)40(36,37)31-22(24)25/h2-9,11,13,19H,10,12H2,1H3,(H,26,28)(H,29,34)(H,30,33)(H4,24,25,31)(H2,27,32,35)/t19-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50087954
PNG
(1-(3-Phenyl-2-(N-Toluene-4-sulfonyl)ureido-propion...)
Show SMILES COC(=N)NS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
Show InChI InChI=1S/C30H34N6O8S2/c1-20-10-14-23(15-11-20)46(42,43)35-30(39)33-25(19-21-7-4-3-5-8-21)28(38)36-18-6-9-26(36)27(37)32-22-12-16-24(17-13-22)45(40,41)34-29(31)44-2/h3-5,7-8,10-17,25-26H,6,9,18-19H2,1-2H3,(H2,31,34)(H,32,37)(H2,33,35,39)/t25-,26?/m0/s1
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 18n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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 19n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin (using Chromozym TH as the substrate)

J Med Chem 43: 1793-806 (2000)


BindingDB Entry DOI: 10.7270/Q2NZ88B0
More data for this
Ligand-Target Pair
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