BDBM50380996 CHEMBL2017112

SMILES: CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br

InChI Key: InChIKey=HUNKRAKTFQRWLG-HAPXSTRYSA-N

Data: 1 KI  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 4 hits for monomerid = 50380996   

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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50380996 (CHEMBL2017112) Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br |r| Show InChI InChI=1S/C27H30BrF2N3O5/c1-16(35)32-10-8-17-4-2-3-5-20(17)26-24(28)25(33-38-26)21-13-31-11-9-27(21,37-15-19(36)14-34)18-6-7-22(29)23(30)12-18/h2-7,12,19,21,31,34,36H,8-11,13-15H2,1H3,(H,32,35)/t19?,21-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Binding affinity to human Erg				Bioorg Med Chem Lett 22: 2670-4 (2012) Article DOI: 10.1016/j.bmcl.2012.03.014 BindingDB Entry DOI: 10.7270/Q2MW2J5S
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50380996 (CHEMBL2017112) Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br |r| Show InChI InChI=1S/C27H30BrF2N3O5/c1-16(35)32-10-8-17-4-2-3-5-20(17)26-24(28)25(33-38-26)21-13-31-11-9-27(21,37-15-19(36)14-34)18-6-7-22(29)23(30)12-18/h2-7,12,19,21,31,34,36H,8-11,13-15H2,1H3,(H,32,35)/t19?,21-,27+/m1/s1	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins				Bioorg Med Chem Lett 22: 2670-4 (2012) Article DOI: 10.1016/j.bmcl.2012.03.014 BindingDB Entry DOI: 10.7270/Q2MW2J5S
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50380996 (CHEMBL2017112) Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br |r| Show InChI InChI=1S/C27H30BrF2N3O5/c1-16(35)32-10-8-17-4-2-3-5-20(17)26-24(28)25(33-38-26)21-13-31-11-9-27(21,37-15-19(36)14-34)18-6-7-22(29)23(30)12-18/h2-7,12,19,21,31,34,36H,8-11,13-15H2,1H3,(H,32,35)/t19?,21-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis				Bioorg Med Chem Lett 22: 2670-4 (2012) Article DOI: 10.1016/j.bmcl.2012.03.014 BindingDB Entry DOI: 10.7270/Q2MW2J5S
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50380996 (CHEMBL2017112) Show SMILES CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br |r| Show InChI InChI=1S/C27H30BrF2N3O5/c1-16(35)32-10-8-17-4-2-3-5-20(17)26-24(28)25(33-38-26)21-13-31-11-9-27(21,37-15-19(36)14-34)18-6-7-22(29)23(30)12-18/h2-7,12,19,21,31,34,36H,8-11,13-15H2,1H3,(H,32,35)/t19?,21-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs ...				Bioorg Med Chem Lett 22: 2670-4 (2012) Article DOI: 10.1016/j.bmcl.2012.03.014 BindingDB Entry DOI: 10.7270/Q2MW2J5S
					More data for this Ligand-Target Pair