BDBM50046058 CHEMBL3310294

SMILES: OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F

InChI Key: InChIKey=IMOQEWXBWXGJOX-AWEZNQCLSA-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 = 50046058   

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
Protein kinase C, epsilon (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair