BDBM50430621 CHEMBL2338748

SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45

InChI Key: InChIKey=UPZKEWGLPMGEIV-PPMCTTEPSA-N

Data: 2 KI  2 EC50

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 = 50430621   

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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50430621 (CHEMBL2338748) Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:28.27:4.3| Show InChI InChI=1S/C32H45NO4/c1-29(35,12-11-20-5-3-4-6-20)24-18-30-13-14-32(24,36-2)28-31(30)15-16-33(19-21-7-8-21)25(30)17-22-9-10-23(34)27(37-28)26(22)31/h9-10,20-21,24-25,28,34-35H,3-8,11-19H2,1-2H3/t24-,25-,28-,29-,30-,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells				J Med Chem 56: 3207-16 (2013) Article DOI: 10.1021/jm301543e BindingDB Entry DOI: 10.7270/Q28G8N2Q
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50430621 (CHEMBL2338748) Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:28.27:4.3| Show InChI InChI=1S/C32H45NO4/c1-29(35,12-11-20-5-3-4-6-20)24-18-30-13-14-32(24,36-2)28-31(30)15-16-33(19-21-7-8-21)25(30)17-22-9-10-23(34)27(37-28)26(22)31/h9-10,20-21,24-25,28,34-35H,3-8,11-19H2,1-2H3/t24-,25-,28-,29-,30-,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs				J Med Chem 56: 3207-16 (2013) Article DOI: 10.1021/jm301543e BindingDB Entry DOI: 10.7270/Q28G8N2Q
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50430621 (CHEMBL2338748) Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:28.27:4.3| Show InChI InChI=1S/C32H45NO4/c1-29(35,12-11-20-5-3-4-6-20)24-18-30-13-14-32(24,36-2)28-31(30)15-16-33(19-21-7-8-21)25(30)17-22-9-10-23(34)27(37-28)26(22)31/h9-10,20-21,24-25,28,34-35H,3-8,11-19H2,1-2H3/t24-,25-,28-,29-,30-,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0270	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding				J Med Chem 56: 3207-16 (2013) Article DOI: 10.1021/jm301543e BindingDB Entry DOI: 10.7270/Q28G8N2Q
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50430621 (CHEMBL2338748) Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:28.27:4.3| Show InChI InChI=1S/C32H45NO4/c1-29(35,12-11-20-5-3-4-6-20)24-18-30-13-14-32(24,36-2)28-31(30)15-16-33(19-21-7-8-21)25(30)17-22-9-10-23(34)27(37-28)26(22)31/h9-10,20-21,24-25,28,34-35H,3-8,11-19H2,1-2H3/t24-,25-,28-,29-,30-,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.90	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr				J Med Chem 56: 3207-16 (2013) Article DOI: 10.1021/jm301543e BindingDB Entry DOI: 10.7270/Q28G8N2Q
					More data for this Ligand-Target Pair