BDBM50073886 4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-2-phenyl-1-(pyridin-3-ylcarbamoyl)-ethyl]-amide::CHEMBL293018

SMILES: CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1

InChI Key: InChIKey=CGYJGYNVEBFJEL-AWRGLXIESA-N

Data: 3 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 3 hits for monomerid = 50073886   

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
Tissue inhibitor of metalloproteinases-3 (Rattus norvegicus)	BDBM50073886 (4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...) Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1 |wU:6.11,14.14,3.2,wD:6.6,(-8.04,-11.59,;-8.04,-10.05,;-6.73,-9.3,;-6.73,-7.76,;-8.04,-6.99,;-8.04,-5.45,;-6.73,-4.68,;-8.04,-3.91,;-8.04,-2.37,;-5.38,-5.45,;-5.38,-6.99,;-5.38,-3.91,;-5.38,-2.37,;-4.03,-4.68,;-2.72,-3.91,;-2.72,-2.37,;-1.95,-1.03,;-2.75,.29,;-2.01,1.64,;-.47,1.67,;.33,.34,;-.41,-1.01,;-1.37,-4.68,;-1.37,-6.22,;-.05,-3.91,;1.29,-4.68,;2.64,-3.89,;3.96,-4.66,;3.96,-6.2,;2.64,-6.97,;1.29,-6.22,)| Show InChI InChI=1S/C24H31N3O3S/c1-2-30-20-10-12-24(17-31,13-11-20)23(29)27-21(15-18-7-4-3-5-8-18)22(28)26-19-9-6-14-25-16-19/h3-9,14,16,20-21,31H,2,10-13,15,17H2,1H3,(H,26,28)(H,27,29)/t20-,21-,24+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Biomedical Research Institute Curated by ChEMBL					Assay Description In vitro inhibitory activity against matrix metalloproteinase-3				Bioorg Med Chem Lett 9: 195-200 (1999) BindingDB Entry DOI: 10.7270/Q2RX9B7F
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50073886 (4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...) Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1 |wU:6.11,14.14,3.2,wD:6.6,(-8.04,-11.59,;-8.04,-10.05,;-6.73,-9.3,;-6.73,-7.76,;-8.04,-6.99,;-8.04,-5.45,;-6.73,-4.68,;-8.04,-3.91,;-8.04,-2.37,;-5.38,-5.45,;-5.38,-6.99,;-5.38,-3.91,;-5.38,-2.37,;-4.03,-4.68,;-2.72,-3.91,;-2.72,-2.37,;-1.95,-1.03,;-2.75,.29,;-2.01,1.64,;-.47,1.67,;.33,.34,;-.41,-1.01,;-1.37,-4.68,;-1.37,-6.22,;-.05,-3.91,;1.29,-4.68,;2.64,-3.89,;3.96,-4.66,;3.96,-6.2,;2.64,-6.97,;1.29,-6.22,)| Show InChI InChI=1S/C24H31N3O3S/c1-2-30-20-10-12-24(17-31,13-11-20)23(29)27-21(15-18-7-4-3-5-8-18)22(28)26-19-9-6-14-25-16-19/h3-9,14,16,20-21,31H,2,10-13,15,17H2,1H3,(H,26,28)(H,27,29)/t20-,21-,24+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Biomedical Research Institute Curated by ChEMBL					Assay Description In vitro inhibitory activity against matrix metalloproteinase 1				Bioorg Med Chem Lett 9: 195-200 (1999) BindingDB Entry DOI: 10.7270/Q2RX9B7F
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (MMP-9) (Rattus norvegicus (Rat))	BDBM50073886 (4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...) Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1 |wU:6.11,14.14,3.2,wD:6.6,(-8.04,-11.59,;-8.04,-10.05,;-6.73,-9.3,;-6.73,-7.76,;-8.04,-6.99,;-8.04,-5.45,;-6.73,-4.68,;-8.04,-3.91,;-8.04,-2.37,;-5.38,-5.45,;-5.38,-6.99,;-5.38,-3.91,;-5.38,-2.37,;-4.03,-4.68,;-2.72,-3.91,;-2.72,-2.37,;-1.95,-1.03,;-2.75,.29,;-2.01,1.64,;-.47,1.67,;.33,.34,;-.41,-1.01,;-1.37,-4.68,;-1.37,-6.22,;-.05,-3.91,;1.29,-4.68,;2.64,-3.89,;3.96,-4.66,;3.96,-6.2,;2.64,-6.97,;1.29,-6.22,)| Show InChI InChI=1S/C24H31N3O3S/c1-2-30-20-10-12-24(17-31,13-11-20)23(29)27-21(15-18-7-4-3-5-8-18)22(28)26-19-9-6-14-25-16-19/h3-9,14,16,20-21,31H,2,10-13,15,17H2,1H3,(H,26,28)(H,27,29)/t20-,21-,24+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Biomedical Research Institute Curated by ChEMBL					Assay Description In vitro inhibitory activity against matrix metalloproteinase-9				Bioorg Med Chem Lett 9: 195-200 (1999) BindingDB Entry DOI: 10.7270/Q2RX9B7F
					More data for this Ligand-Target Pair