BDBM12596 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE::4-{[(E)-2-(5-chlorothiophen-2-yl)ethene]sulfonyl}-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one::CHEMBL423417::Ketopiperazine::RPR209685

SMILES: Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1

InChI Key: InChIKey=PLWVUIRWJVKSSD-UHFFFAOYSA-N

Data: 5 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 12596   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Coagulation factor X (Homo sapiens (Human))	BDBM12596 (4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...) Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1 |w:5.4| Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.10	-12.1	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 46: 685-90 (2003) Article DOI: 10.1021/jm0203837 BindingDB Entry DOI: 10.7270/Q2VH5M2S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12596 (4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...) Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1 |w:5.4| Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aventis Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity (in vitro) of the compound towards human Coagulation factor X was determined at 5 mg/kg peroral dose				J Med Chem 46: 681-4 (2003) Article DOI: 10.1021/jm020384z BindingDB Entry DOI: 10.7270/Q2KW5FDH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12596 (4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...) Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1 |w:5.4| Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of factor 10a				J Med Chem 53: 6243-74 (2010) Article DOI: 10.1021/jm100146h BindingDB Entry DOI: 10.7270/Q2CR5VBB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin (Bos taurus (bovine))	BDBM12596 (4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...) Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1 |w:5.4| Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>2.90E+3	>-7.47	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 46: 685-90 (2003) Article DOI: 10.1021/jm0203837 BindingDB Entry DOI: 10.7270/Q2VH5M2S
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM12596 (4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...) Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1 |w:5.4| Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>4.00E+3	>-7.28	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 46: 685-90 (2003) Article DOI: 10.1021/jm0203837 BindingDB Entry DOI: 10.7270/Q2VH5M2S
					More data for this Ligand-Target Pair