BDBM50545680 CHEMBL4647357

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cncnc1)OCCCc1ccccc1)ccc3O

InChI Key: InChIKey=XYOJXTMPYSHNJG-LMUOQGPPSA-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 = 50545680   

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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50545680 (CHEMBL4647357) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cncnc1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C36H36N4O3/c41-29-11-10-25-16-30-36(42-14-4-7-23-5-2-1-3-6-23)17-26-15-27(28-18-37-22-38-19-28)20-39-32(26)34-35(36,31(25)33(29)43-34)12-13-40(30)21-24-8-9-24/h1-3,5-6,10-11,15,18-20,22,24,30,34,41H,4,7-9,12-14,16-17,21H2/t30-,34+,35+,36-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	5.20	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 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))	BDBM50545680 (CHEMBL4647357) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cncnc1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C36H36N4O3/c41-29-11-10-25-16-30-36(42-14-4-7-23-5-2-1-3-6-23)17-26-15-27(28-18-37-22-38-19-28)20-39-32(26)34-35(36,31(25)33(29)43-34)12-13-40(30)21-24-8-9-24/h1-3,5-6,10-11,15,18-20,22,24,30,34,41H,4,7-9,12-14,16-17,21H2/t30-,34+,35+,36-/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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50545680 (CHEMBL4647357) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cncnc1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C36H36N4O3/c41-29-11-10-25-16-30-36(42-14-4-7-23-5-2-1-3-6-23)17-26-15-27(28-18-37-22-38-19-28)20-39-32(26)34-35(36,31(25)33(29)43-34)12-13-40(30)21-24-8-9-24/h1-3,5-6,10-11,15,18-20,22,24,30,34,41H,4,7-9,12-14,16-17,21H2/t30-,34+,35+,36-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	48	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))	BDBM50545680 (CHEMBL4647357) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cncnc1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C36H36N4O3/c41-29-11-10-25-16-30-36(42-14-4-7-23-5-2-1-3-6-23)17-26-15-27(28-18-37-22-38-19-28)20-39-32(26)34-35(36,31(25)33(29)43-34)12-13-40(30)21-24-8-9-24/h1-3,5-6,10-11,15,18-20,22,24,30,34,41H,4,7-9,12-14,16-17,21H2/t30-,34+,35+,36-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	0.870	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))	BDBM50545680 (CHEMBL4647357) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cncnc1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C36H36N4O3/c41-29-11-10-25-16-30-36(42-14-4-7-23-5-2-1-3-6-23)17-26-15-27(28-18-37-22-38-19-28)20-39-32(26)34-35(36,31(25)33(29)43-34)12-13-40(30)21-24-8-9-24/h1-3,5-6,10-11,15,18-20,22,24,30,34,41H,4,7-9,12-14,16-17,21H2/t30-,34+,35+,36-/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	>3.33E+3	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