BDBM50453050 CHEMBL2115466

SMILES: [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=YOHHACNTFXDZSG-NAACQRFPSA-N

Data: 2 KI  4 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 6 hits for monomerid = 50453050   

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
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50453050 (CHEMBL2115466) Show SMILES [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.				J Med Chem 34: 1823-30 (1991) BindingDB Entry DOI: 10.7270/Q21N81QB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50453050 (CHEMBL2115466) Show SMILES [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.				J Med Chem 34: 1823-30 (1991) BindingDB Entry DOI: 10.7270/Q21N81QB
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50453050 (CHEMBL2115466) Show SMILES [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.79E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).				J Med Chem 34: 1823-30 (1991) BindingDB Entry DOI: 10.7270/Q21N81QB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50453050 (CHEMBL2115466) Show SMILES [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).				J Med Chem 34: 1823-30 (1991) BindingDB Entry DOI: 10.7270/Q21N81QB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50453050 (CHEMBL2115466) Show SMILES [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Inhibitory activity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.				J Med Chem 34: 1823-30 (1991) BindingDB Entry DOI: 10.7270/Q21N81QB
					More data for this Ligand-Target Pair
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50453050 (CHEMBL2115466) Show SMILES [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	222	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Inhibitory activity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.				J Med Chem 34: 1823-30 (1991) BindingDB Entry DOI: 10.7270/Q21N81QB
					More data for this Ligand-Target Pair