BDBM50422382 CHEMBL1203233

SMILES: COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)c1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1C(=O)N(C)CCCCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1

InChI Key: InChIKey=VZDUXQGYCAXMBA-UHFFFAOYSA-N

Data: 3 IC50

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 3 hits for monomerid = 50422382   

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
Alpha-1D adrenergic receptor (Rattus norvegicus (Rat))	BDBM50422382 (CHEMBL1203233) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)c1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1C(=O)N(C)CCCCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1 Show InChI InChI=1S/C68H104N14O6S2/c1-79(39-25-13-15-27-41-81(3)67-75-57-47-61(87-7)59(85-5)45-55(57)63(69)77-67)65(83)53-31-19-17-29-51(53)49-73-35-23-11-9-21-33-71-37-43-89-90-44-38-72-34-22-10-12-24-36-74-50-52-30-18-20-32-54(52)66(84)80(2)40-26-14-16-28-42-82(4)68-76-58-48-62(88-8)60(86-6)46-56(58)64(70)78-68/h17-20,29-32,45-48,71-74H,9-16,21-28,33-44,49-50H2,1-8H3,(H2,69,75,77)(H2,70,76,78)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoreceptors on isolated thoracic aorta from rat				J Med Chem 44: 362-71 (2001) BindingDB Entry DOI: 10.7270/Q289175Q
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Rattus norvegicus (rat))	BDBM50422382 (CHEMBL1203233) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)c1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1C(=O)N(C)CCCCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1 Show InChI InChI=1S/C68H104N14O6S2/c1-79(39-25-13-15-27-41-81(3)67-75-57-47-61(87-7)59(85-5)45-55(57)63(69)77-67)65(83)53-31-19-17-29-51(53)49-73-35-23-11-9-21-33-71-37-43-89-90-44-38-72-34-22-10-12-24-36-74-50-52-30-18-20-32-54(52)66(84)80(2)40-26-14-16-28-42-82(4)68-76-58-48-62(88-8)60(86-6)46-56(58)64(70)78-68/h17-20,29-32,45-48,71-74H,9-16,21-28,33-44,49-50H2,1-8H3,(H2,69,75,77)(H2,70,76,78)	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoreceptors on isolated spleen from rat				J Med Chem 44: 362-71 (2001) BindingDB Entry DOI: 10.7270/Q289175Q
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Rattus norvegicus (Rat))	BDBM50422382 (CHEMBL1203233) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)c1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1C(=O)N(C)CCCCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1 Show InChI InChI=1S/C68H104N14O6S2/c1-79(39-25-13-15-27-41-81(3)67-75-57-47-61(87-7)59(85-5)45-55(57)63(69)77-67)65(83)53-31-19-17-29-51(53)49-73-35-23-11-9-21-33-71-37-43-89-90-44-38-72-34-22-10-12-24-36-74-50-52-30-18-20-32-54(52)66(84)80(2)40-26-14-16-28-42-82(4)68-76-58-48-62(88-8)60(86-6)46-56(58)64(70)78-68/h17-20,29-32,45-48,71-74H,9-16,21-28,33-44,49-50H2,1-8H3,(H2,69,75,77)(H2,70,76,78)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoreceptors on isolated prostatic Vas deferens from rat				J Med Chem 44: 362-71 (2001) BindingDB Entry DOI: 10.7270/Q289175Q
					More data for this Ligand-Target Pair