BDBM50545693 CHEMBL4645533

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccccc1)OCCCC1CCOCC1)ccc3O

InChI Key: InChIKey=AKBWDAMXOOTWOQ-RXJSGBQWSA-N

Data: 3 KI  1 IC50  1 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 5 hits for monomerid = 50545693   

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 (Homo sapiens (Human))	BDBM50545693 (CHEMBL4645533) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccccc1)OCCCC1CCOCC1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C37H42N2O4/c40-30-11-10-27-20-31-37(42-16-4-5-24-12-17-41-18-13-24)21-28-19-29(26-6-2-1-3-7-26)22-38-33(28)35-36(37,32(27)34(30)43-35)14-15-39(31)23-25-8-9-25/h1-3,6-7,10-11,19,22,24-25,31,35,40H,4-5,8-9,12-18,20-21,23H2/t31-,35+,36+,37-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand bindin...				J Med Chem 63: 7663-7694 (2020)
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50545693 (CHEMBL4645533) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccccc1)OCCCC1CCOCC1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C37H42N2O4/c40-30-11-10-27-20-31-37(42-16-4-5-24-12-17-41-18-13-24)21-28-19-29(26-6-2-1-3-7-26)22-38-33(28)35-36(37,32(27)34(30)43-35)14-15-39(31)23-25-8-9-25/h1-3,6-7,10-11,19,22,24-25,31,35,40H,4-5,8-9,12-18,20-21,23H2/t31-,35+,36+,37-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand bin...				J Med Chem 63: 7663-7694 (2020)
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50545693 (CHEMBL4645533) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccccc1)OCCCC1CCOCC1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C37H42N2O4/c40-30-11-10-27-20-31-37(42-16-4-5-24-12-17-41-18-13-24)21-28-19-29(26-6-2-1-3-7-26)22-38-33(28)35-36(37,32(27)34(30)43-35)14-15-39(31)23-25-8-9-25/h1-3,6-7,10-11,19,22,24-25,31,35,40H,4-5,8-9,12-18,20-21,23H2/t31-,35+,36+,37-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand bin...				J Med Chem 63: 7663-7694 (2020)
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50545693 (CHEMBL4645533) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccccc1)OCCCC1CCOCC1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C37H42N2O4/c40-30-11-10-27-20-31-37(42-16-4-5-24-12-17-41-18-13-24)21-28-19-29(26-6-2-1-3-7-26)22-38-33(28)35-36(37,32(27)34(30)43-35)14-15-39(31)23-25-8-9-25/h1-3,6-7,10-11,19,22,24-25,31,35,40H,4-5,8-9,12-18,20-21,23H2/t31-,35+,36+,37-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	<0.170	n/a	n/a	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding prei...				J Med Chem 63: 7663-7694 (2020)
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50545693 (CHEMBL4645533) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccccc1)OCCCC1CCOCC1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C37H42N2O4/c40-30-11-10-27-20-31-37(42-16-4-5-24-12-17-41-18-13-24)21-28-19-29(26-6-2-1-3-7-26)22-38-33(28)35-36(37,32(27)34(30)43-35)14-15-39(31)23-25-8-9-25/h1-3,6-7,10-11,19,22,24-25,31,35,40H,4-5,8-9,12-18,20-21,23H2/t31-,35+,36+,37-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	9.10	n/a	n/a	n/a	n/a
University of Alabama at Birmingham Curated by ChEMBL					Assay Description Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay				J Med Chem 63: 7663-7694 (2020)
					More data for this Ligand-Target Pair