BDBM50386380 CHEMBL2048417

SMILES: CCOc1ccc(Cc2nc3ccc(cc3n2CCN(CC)CC)N=C(N)c2cccs2)cc1

InChI Key: InChIKey=FDAOGNNXBPLBAD-UHFFFAOYSA-N

Data: 1 KI  2 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 4 hits for monomerid = 50386380   

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))	BDBM50386380 (CHEMBL2048417) Show SMILES CCOc1ccc(Cc2nc3ccc(cc3n2CCN(CC)CC)N=C(N)c2cccs2)cc1 |w:24.25| Show InChI InChI=1S/C27H33N5OS/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting				ACS Med Chem Lett 3: 227-231 (2012) Article DOI: 10.1021/ml200268w BindingDB Entry DOI: 10.7270/Q2TX3GF4
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50386380 (CHEMBL2048417) Show SMILES CCOc1ccc(Cc2nc3ccc(cc3n2CCN(CC)CC)N=C(N)c2cccs2)cc1 |w:24.25| Show InChI InChI=1S/C27H33N5OS/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by ...				ACS Med Chem Lett 3: 227-231 (2012) Article DOI: 10.1021/ml200268w BindingDB Entry DOI: 10.7270/Q2TX3GF4
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50386380 (CHEMBL2048417) Show SMILES CCOc1ccc(Cc2nc3ccc(cc3n2CCN(CC)CC)N=C(N)c2cccs2)cc1 |w:24.25| Show InChI InChI=1S/C27H33N5OS/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by ...				ACS Med Chem Lett 3: 227-231 (2012) Article DOI: 10.1021/ml200268w BindingDB Entry DOI: 10.7270/Q2TX3GF4
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50386380 (CHEMBL2048417) Show SMILES CCOc1ccc(Cc2nc3ccc(cc3n2CCN(CC)CC)N=C(N)c2cccs2)cc1 |w:24.25| Show InChI InChI=1S/C27H33N5OS/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF ...				ACS Med Chem Lett 3: 227-231 (2012) Article DOI: 10.1021/ml200268w BindingDB Entry DOI: 10.7270/Q2TX3GF4
					More data for this Ligand-Target Pair