BDBM50545677 CHEMBL4645508

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccnc(C)c1)OCCCc1ccccc1)ccc3O

InChI Key: InChIKey=SBZGNNKDUISSGT-RJKGWOMYSA-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 = 50545677   

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))	BDBM50545677 (CHEMBL4645508) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccnc(C)c1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C38H39N3O3/c1-24-18-27(13-15-39-24)30-19-29-21-38(43-17-5-8-25-6-3-2-4-7-25)32-20-28-11-12-31(42)35-33(28)37(38,36(44-35)34(29)40-22-30)14-16-41(32)23-26-9-10-26/h2-4,6-7,11-13,15,18-19,22,26,32,36,42H,5,8-10,14,16-17,20-21,23H2,1H3/t32-,36+,37+,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	<0.510	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))	BDBM50545677 (CHEMBL4645508) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccnc(C)c1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C38H39N3O3/c1-24-18-27(13-15-39-24)30-19-29-21-38(43-17-5-8-25-6-3-2-4-7-25)32-20-28-11-12-31(42)35-33(28)37(38,36(44-35)34(29)40-22-30)14-16-41(32)23-26-9-10-26/h2-4,6-7,11-13,15,18-19,22,26,32,36,42H,5,8-10,14,16-17,20-21,23H2,1H3/t32-,36+,37+,38-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	1.10	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 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))	BDBM50545677 (CHEMBL4645508) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccnc(C)c1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C38H39N3O3/c1-24-18-27(13-15-39-24)30-19-29-21-38(43-17-5-8-25-6-3-2-4-7-25)32-20-28-11-12-31(42)35-33(28)37(38,36(44-35)34(29)40-22-30)14-16-41(32)23-26-9-10-26/h2-4,6-7,11-13,15,18-19,22,26,32,36,42H,5,8-10,14,16-17,20-21,23H2,1H3/t32-,36+,37+,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	64	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))	BDBM50545677 (CHEMBL4645508) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccnc(C)c1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C38H39N3O3/c1-24-18-27(13-15-39-24)30-19-29-21-38(43-17-5-8-25-6-3-2-4-7-25)32-20-28-11-12-31(42)35-33(28)37(38,36(44-35)34(29)40-22-30)14-16-41(32)23-26-9-10-26/h2-4,6-7,11-13,15,18-19,22,26,32,36,42H,5,8-10,14,16-17,20-21,23H2,1H3/t32-,36+,37+,38-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	0.390	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))	BDBM50545677 (CHEMBL4645508) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(Cc1cc(cnc21)-c1ccnc(C)c1)OCCCc1ccccc1)ccc3O |r,THB:10:9:17:4.5.6| Show InChI InChI=1S/C38H39N3O3/c1-24-18-27(13-15-39-24)30-19-29-21-38(43-17-5-8-25-6-3-2-4-7-25)32-20-28-11-12-31(42)35-33(28)37(38,36(44-35)34(29)40-22-30)14-16-41(32)23-26-9-10-26/h2-4,6-7,11-13,15,18-19,22,26,32,36,42H,5,8-10,14,16-17,20-21,23H2,1H3/t32-,36+,37+,38-/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	1.90	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