BDBM50073905 4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-1-(4-fluoro-phenylcarbamoyl)-2-phenyl-ethyl]-amide::CHEMBL417383

SMILES: CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1

InChI Key: InChIKey=KFCBTVHEUXNGGS-WRALFONMSA-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 = 50073905   

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)	BDBM50073905 (4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...) Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1 |wU:6.11,14.14,3.2,wD:6.6,(-5.83,-12,;-5.83,-10.44,;-4.51,-9.7,;-4.51,-8.16,;-5.83,-7.39,;-5.83,-5.85,;-4.51,-5.08,;-5.83,-4.31,;-5.83,-2.77,;-3.16,-5.85,;-3.16,-7.39,;-3.16,-4.31,;-3.16,-2.77,;-1.82,-5.08,;-.5,-4.31,;-.5,-2.77,;.27,-1.42,;1.81,-1.41,;2.54,-.06,;1.74,1.27,;.2,1.24,;-.53,-.11,;.84,-5.08,;.84,-6.62,;2.16,-4.31,;3.51,-5.08,;3.47,-6.62,;4.82,-7.39,;6.14,-6.62,;7.48,-7.41,;6.17,-5.08,;4.82,-4.3,)| Show InChI InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-6-4-3-5-7-18)23(29)27-20-10-8-19(26)9-11-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	87	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))	BDBM50073905 (4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...) Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1 |wU:6.11,14.14,3.2,wD:6.6,(-5.83,-12,;-5.83,-10.44,;-4.51,-9.7,;-4.51,-8.16,;-5.83,-7.39,;-5.83,-5.85,;-4.51,-5.08,;-5.83,-4.31,;-5.83,-2.77,;-3.16,-5.85,;-3.16,-7.39,;-3.16,-4.31,;-3.16,-2.77,;-1.82,-5.08,;-.5,-4.31,;-.5,-2.77,;.27,-1.42,;1.81,-1.41,;2.54,-.06,;1.74,1.27,;.2,1.24,;-.53,-.11,;.84,-5.08,;.84,-6.62,;2.16,-4.31,;3.51,-5.08,;3.47,-6.62,;4.82,-7.39,;6.14,-6.62,;7.48,-7.41,;6.17,-5.08,;4.82,-4.3,)| Show InChI InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-6-4-3-5-7-18)23(29)27-20-10-8-19(26)9-11-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/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	2.15E+3	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))	BDBM50073905 (4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...) Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1 |wU:6.11,14.14,3.2,wD:6.6,(-5.83,-12,;-5.83,-10.44,;-4.51,-9.7,;-4.51,-8.16,;-5.83,-7.39,;-5.83,-5.85,;-4.51,-5.08,;-5.83,-4.31,;-5.83,-2.77,;-3.16,-5.85,;-3.16,-7.39,;-3.16,-4.31,;-3.16,-2.77,;-1.82,-5.08,;-.5,-4.31,;-.5,-2.77,;.27,-1.42,;1.81,-1.41,;2.54,-.06,;1.74,1.27,;.2,1.24,;-.53,-.11,;.84,-5.08,;.84,-6.62,;2.16,-4.31,;3.51,-5.08,;3.47,-6.62,;4.82,-7.39,;6.14,-6.62,;7.48,-7.41,;6.17,-5.08,;4.82,-4.3,)| Show InChI InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-6-4-3-5-7-18)23(29)27-20-10-8-19(26)9-11-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	52	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