BDBM50545685 CHEMBL4646678

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1nnc(C)o1)OCCCc1ccccc1)ccc3O

InChI Key: InChIKey=VPJPODNUIYHZFU-XCQSDYEBSA-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 = 50545685   

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))	BDBM50545685 (CHEMBL4646678) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1nnc(C)o1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C35H36N4O4/c1-21-37-38-33(42-21)26-16-25-18-35(41-15-5-8-22-6-3-2-4-7-22)28-17-24-11-12-27(40)31-29(24)34(35,32(43-31)30(25)36-19-26)13-14-39(28)20-23-9-10-23/h2-4,6-7,11-12,16,19,23,28,32,40H,5,8-10,13-15,17-18,20H2,1H3/t28-,32+,34+,35-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	3.20	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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50545685 (CHEMBL4646678) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1nnc(C)o1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C35H36N4O4/c1-21-37-38-33(42-21)26-16-25-18-35(41-15-5-8-22-6-3-2-4-7-22)28-17-24-11-12-27(40)31-29(24)34(35,32(43-31)30(25)36-19-26)13-14-39(28)20-23-9-10-23/h2-4,6-7,11-12,16,19,23,28,32,40H,5,8-10,13-15,17-18,20H2,1H3/t28-,32+,34+,35-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	8.10	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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50545685 (CHEMBL4646678) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1nnc(C)o1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C35H36N4O4/c1-21-37-38-33(42-21)26-16-25-18-35(41-15-5-8-22-6-3-2-4-7-22)28-17-24-11-12-27(40)31-29(24)34(35,32(43-31)30(25)36-19-26)13-14-39(28)20-23-9-10-23/h2-4,6-7,11-12,16,19,23,28,32,40H,5,8-10,13-15,17-18,20H2,1H3/t28-,32+,34+,35-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	15	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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50545685 (CHEMBL4646678) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1nnc(C)o1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C35H36N4O4/c1-21-37-38-33(42-21)26-16-25-18-35(41-15-5-8-22-6-3-2-4-7-22)28-17-24-11-12-27(40)31-29(24)34(35,32(43-31)30(25)36-19-26)13-14-39(28)20-23-9-10-23/h2-4,6-7,11-12,16,19,23,28,32,40H,5,8-10,13-15,17-18,20H2,1H3/t28-,32+,34+,35-/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	18	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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50545685 (CHEMBL4646678) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1nnc(C)o1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C35H36N4O4/c1-21-37-38-33(42-21)26-16-25-18-35(41-15-5-8-22-6-3-2-4-7-22)28-17-24-11-12-27(40)31-29(24)34(35,32(43-31)30(25)36-19-26)13-14-39(28)20-23-9-10-23/h2-4,6-7,11-12,16,19,23,28,32,40H,5,8-10,13-15,17-18,20H2,1H3/t28-,32+,34+,35-/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