BDBM50453048 CHEMBL2115042

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)c1ccccc1

InChI Key: InChIKey=VPKHEHMSYIDIAS-CKRZHRKOSA-N

Data: 3 KI  5 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 8 hits for monomerid = 50453048   

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))	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	390	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))	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70E+3	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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.40E+4	n/a	n/a	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 binding to 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)	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/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	166	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
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	63	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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.90E+4	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 binding to 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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.35E+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 [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
Mu-type opioid receptor (GUINEA PIG)	BDBM50453048 (CHEMBL2115042) 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)c1ccccc1 Show InChI InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.20E+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 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