BDBM50001089 13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,12-dioxo-1,2-dithia-5,11-diaza-cyclotetradec-8-ene-4-carboxylic acid methyl ester; hydrochloride::CHEMBL541570

SMILES: COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C

InChI Key: InChIKey=NVBVXGBZQNFYRM-DASRNPIASA-N

Data: 4 KI

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 = 50001089   

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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50001089 (13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...) Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17| Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
G.D. Searle and Company Curated by ChEMBL					Assay Description Dissociation rate constant of compound for mutant T46S Escherichia coli dihydrofolate reductase				J Med Chem 35: 2928-38 (1992) BindingDB Entry DOI: 10.7270/Q2ST7QF6
					More data for this Ligand-Target Pair
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50001089 (13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...) Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17| Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
G.D. Searle and Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay				J Med Chem 35: 2928-38 (1992) BindingDB Entry DOI: 10.7270/Q2ST7QF6
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50001089 (13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...) Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17| Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
G.D. Searle and Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay				J Med Chem 35: 2928-38 (1992) BindingDB Entry DOI: 10.7270/Q2ST7QF6
					More data for this Ligand-Target Pair
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50001089 (13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...) Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17| Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
G.D. Searle and Company Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay				J Med Chem 35: 2928-38 (1992) BindingDB Entry DOI: 10.7270/Q2ST7QF6
					More data for this Ligand-Target Pair