Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 619.8 BDBM50060028

Wt: 619.8 BDBM50472459

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prothrombin (Bos taurus (Bovine))	BDBM50472459 (CHEMBL348255) Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)/t27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Marburg Curated by ChEMBL					Assay Description Binding affinity towards thrombin				J Med Chem 42: 458-77 (1999) Article DOI: 10.1021/jm981062r BindingDB Entry DOI: 10.7270/Q21Z474S
					More data for this Ligand-Target Pair
Prothrombin (Bos taurus (Bovine))	BDBM50060028 (3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...) Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Klinikum der Friedrich-Schiller-Universit£t Jena Curated by ChEMBL					Assay Description Inhibitory activity against thrombin				J Med Chem 40: 3091-9 (1997) Article DOI: 10.1021/jm960668h BindingDB Entry DOI: 10.7270/Q2Z60PRH
					More data for this Ligand-Target Pair
Anionic trypsin (Bos taurus)	BDBM50060028 (3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...) Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universität Jena Curated by ChEMBL					Assay Description Tested for inhibition of trypsin				Bioorg Med Chem Lett 9: 3147-52 (1999) BindingDB Entry DOI: 10.7270/Q2RB73S3
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50472459 (CHEMBL348255) Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)/t27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	979	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Marburg Curated by ChEMBL					Assay Description Binding affinity towards trypsin				J Med Chem 42: 458-77 (1999) Article DOI: 10.1021/jm981062r BindingDB Entry DOI: 10.7270/Q21Z474S
					More data for this Ligand-Target Pair
Anionic trypsin (Bos taurus)	BDBM50060028 (3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...) Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Klinikum der Friedrich-Schiller-Universit£t Jena Curated by ChEMBL					Assay Description Inhibitory activity against trypsin				J Med Chem 40: 3091-9 (1997) Article DOI: 10.1021/jm960668h BindingDB Entry DOI: 10.7270/Q2Z60PRH
					More data for this Ligand-Target Pair
Plasminogen (Homo sapiens (Human))	BDBM50060028 (3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...) Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Klinikum der Friedrich-Schiller-Universit£t Jena Curated by ChEMBL					Assay Description Inhibitory activity against plasmin				J Med Chem 40: 3091-9 (1997) Article DOI: 10.1021/jm960668h BindingDB Entry DOI: 10.7270/Q2Z60PRH
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50472459 (CHEMBL348255) Show SMILES [H][C@@](Cc1cccc(c1)C(N)=N)(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Marburg Curated by ChEMBL					Assay Description Binding affinity towards Coagulation factor Xa				J Med Chem 42: 458-77 (1999) Article DOI: 10.1021/jm981062r BindingDB Entry DOI: 10.7270/Q21Z474S
					More data for this Ligand-Target Pair
Coagulation factor X (Bos taurus)	BDBM50060028 (3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...) Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Klinikum der Friedrich-Schiller-Universit£t Jena Curated by ChEMBL					Assay Description Inhibitory activity against coagulation factor X.				J Med Chem 40: 3091-9 (1997) Article DOI: 10.1021/jm960668h BindingDB Entry DOI: 10.7270/Q2Z60PRH
					More data for this Ligand-Target Pair
Plasminogen (Homo sapiens (Human))	BDBM50060028 (3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...) Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universität Jena Curated by ChEMBL					Assay Description Tested for inhibition of plasmin				Bioorg Med Chem Lett 9: 3147-52 (1999) BindingDB Entry DOI: 10.7270/Q2RB73S3
					More data for this Ligand-Target Pair
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50060028 (3-[3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2...) Show SMILES CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C30H45N5O5S2/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)42(39,40)33-27(16-22-9-8-10-23(15-22)29(31)32)30(36)34-11-13-35(14-12-34)41(7,37)38/h8-10,15,17-21,27,33H,11-14,16H2,1-7H3,(H3,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universität Jena Curated by ChEMBL					Assay Description Tested for inhibition of plasminogen activator urokinase (microPa)				Bioorg Med Chem Lett 9: 3147-52 (1999) BindingDB Entry DOI: 10.7270/Q2RB73S3
					More data for this Ligand-Target Pair