BDBM50006115 (R)-RETRO-THIORPHAN::(RETRO)N-(1-Mercaptomethyl-2-phenyl-ethyl)-malonamic acid::(S) N-(1-Mercaptomethyl-2-phenyl-ethyl)-malonamic acid::CHEMBL45412

SMILES: OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1

InChI Key: InChIKey=REPVVNYZORKKPQ-SNVBAGLBSA-N

Data: 1 KI  2 IC50

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 4 hits for monomerid = 50006115   

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
Neprilysin (Homo sapiens (Human))	BDBM50006115 ((R)-RETRO-THIORPHAN | (RETRO)N-(1-Mercaptomethyl-2...) Show SMILES OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1 Show InChI InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars		2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50006115 ((R)-RETRO-THIORPHAN | (RETRO)N-(1-Mercaptomethyl-2...) Show SMILES OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1 Show InChI InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Inhibitory constant against thermolysin.				J Med Chem 35: 1671-84 (1992) BindingDB Entry DOI: 10.7270/Q2DR2W3S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50006115 ((R)-RETRO-THIORPHAN | (RETRO)N-(1-Mercaptomethyl-2...) Show SMILES OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1 Show InChI InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+9	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of angiotensin I converting enzyme in silico				J Med Chem 40: 3161-72 (1997) Article DOI: 10.1021/jm970211n BindingDB Entry DOI: 10.7270/Q2MG7QPB
					More data for this Ligand-Target Pair
Neutral Endopeptidase (NEP) (Rattus norvegicus (Rat))	BDBM50006115 ((R)-RETRO-THIORPHAN | (RETRO)N-(1-Mercaptomethyl-2...) Show SMILES OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1 Show InChI InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration for 50% inhibition of activity of rat kidney enkephalinase				J Med Chem 29: 751-7 (1986) BindingDB Entry DOI: 10.7270/Q2HM57F3
					More data for this Ligand-Target Pair