BDBM50395676 CHEMBL2164113

SMILES: CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1

InChI Key: InChIKey=LBWXQSGZOWXNEF-RUZDIDTESA-N

Data: 5 IC50

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 = 50395676   

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
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5) (Homo sapiens (Human))	BDBM50395676 (CHEMBL2164113) Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1 |r| Show InChI InChI=1S/C30H35N9O2S2/c1-2-8-22-12-14-26(15-13-22)43(40,41)34-20-25-11-6-18-39(25)30-37-28(32-17-7-16-31)36-29(38-30)33-19-24-21-42-27(35-24)23-9-4-3-5-10-23/h3-5,9-10,12-15,21,25,34H,2,6-8,11,17-20H2,1H3,(H2,32,33,36,37,38)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4) (Homo sapiens (Human))	BDBM50395676 (CHEMBL2164113) Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1 |r| Show InChI InChI=1S/C30H35N9O2S2/c1-2-8-22-12-14-26(15-13-22)43(40,41)34-20-25-11-6-18-39(25)30-37-28(32-17-7-16-31)36-29(38-30)33-19-24-21-42-27(35-24)23-9-4-3-5-10-23/h3-5,9-10,12-15,21,25,34H,2,6-8,11,17-20H2,1H3,(H2,32,33,36,37,38)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50395676 (CHEMBL2164113) Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1 |r| Show InChI InChI=1S/C30H35N9O2S2/c1-2-8-22-12-14-26(15-13-22)43(40,41)34-20-25-11-6-18-39(25)30-37-28(32-17-7-16-31)36-29(38-30)33-19-24-21-42-27(35-24)23-9-4-3-5-10-23/h3-5,9-10,12-15,21,25,34H,2,6-8,11,17-20H2,1H3,(H2,32,33,36,37,38)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50395676 (CHEMBL2164113) Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1 |r| Show InChI InChI=1S/C30H35N9O2S2/c1-2-8-22-12-14-26(15-13-22)43(40,41)34-20-25-11-6-18-39(25)30-37-28(32-17-7-16-31)36-29(38-30)33-19-24-21-42-27(35-24)23-9-4-3-5-10-23/h3-5,9-10,12-15,21,25,34H,2,6-8,11,17-20H2,1H3,(H2,32,33,36,37,38)/t25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
ADAMTS1 (Homo sapiens (Human))	BDBM50395676 (CHEMBL2164113) Show SMILES CCCc1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1c1nc(NCCC#N)nc(NCc2csc(n2)-c2ccccc2)n1 |r| Show InChI InChI=1S/C30H35N9O2S2/c1-2-8-22-12-14-26(15-13-22)43(40,41)34-20-25-11-6-18-39(25)30-37-28(32-17-7-16-31)36-29(38-30)33-19-24-21-42-27(35-24)23-9-4-3-5-10-23/h3-5,9-10,12-15,21,25,34H,2,6-8,11,17-20H2,1H3,(H2,32,33,36,37,38)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair