BDBM50545667 CHEMBL4634021

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cccc(c1)N(C)C)OCCCc1ccccc1)ccc3O

InChI Key: InChIKey=YABMCGDSWHGWPW-BPSUTHQGSA-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 = 50545667   

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))	BDBM50545667 (CHEMBL4634021) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cccc(c1)N(C)C)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C40H43N3O3/c1-42(2)32-12-6-11-28(21-32)31-20-30-23-40(45-19-7-10-26-8-4-3-5-9-26)34-22-29-15-16-33(44)37-35(29)39(40,38(46-37)36(30)41-24-31)17-18-43(34)25-27-13-14-27/h3-6,8-9,11-12,15-16,20-21,24,27,34,38,44H,7,10,13-14,17-19,22-23,25H2,1-2H3/t34-,38+,39+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	12	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))	BDBM50545667 (CHEMBL4634021) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cccc(c1)N(C)C)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C40H43N3O3/c1-42(2)32-12-6-11-28(21-32)31-20-30-23-40(45-19-7-10-26-8-4-3-5-9-26)34-22-29-15-16-33(44)37-35(29)39(40,38(46-37)36(30)41-24-31)17-18-43(34)25-27-13-14-27/h3-6,8-9,11-12,15-16,20-21,24,27,34,38,44H,7,10,13-14,17-19,22-23,25H2,1-2H3/t34-,38+,39+,40-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	16	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))	BDBM50545667 (CHEMBL4634021) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cccc(c1)N(C)C)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C40H43N3O3/c1-42(2)32-12-6-11-28(21-32)31-20-30-23-40(45-19-7-10-26-8-4-3-5-9-26)34-22-29-15-16-33(44)37-35(29)39(40,38(46-37)36(30)41-24-31)17-18-43(34)25-27-13-14-27/h3-6,8-9,11-12,15-16,20-21,24,27,34,38,44H,7,10,13-14,17-19,22-23,25H2,1-2H3/t34-,38+,39+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	69	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))	BDBM50545667 (CHEMBL4634021) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cccc(c1)N(C)C)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C40H43N3O3/c1-42(2)32-12-6-11-28(21-32)31-20-30-23-40(45-19-7-10-26-8-4-3-5-9-26)34-22-29-15-16-33(44)37-35(29)39(40,38(46-37)36(30)41-24-31)17-18-43(34)25-27-13-14-27/h3-6,8-9,11-12,15-16,20-21,24,27,34,38,44H,7,10,13-14,17-19,22-23,25H2,1-2H3/t34-,38+,39+,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	3.80	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))	BDBM50545667 (CHEMBL4634021) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1cccc(c1)N(C)C)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C40H43N3O3/c1-42(2)32-12-6-11-28(21-32)31-20-30-23-40(45-19-7-10-26-8-4-3-5-9-26)34-22-29-15-16-33(44)37-35(29)39(40,38(46-37)36(30)41-24-31)17-18-43(34)25-27-13-14-27/h3-6,8-9,11-12,15-16,20-21,24,27,34,38,44H,7,10,13-14,17-19,22-23,25H2,1-2H3/t34-,38+,39+,40-/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	1.5	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