BDBM50457855 CHEMBL4211181

SMILES: COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c2nc(N)nc3n(C)ncc23)c(C)c1

InChI Key: InChIKey=WRONAJQPZWDYAR-ZDUSSCGKSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50457855   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50457855 (CHEMBL4211181) Show SMILES COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c2nc(N)nc3n(C)ncc23)c(C)c1 |r| Show InChI InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as decrease in midazolam 1-hydroxylation by LC-MS/MS analysis				J Med Chem 61: 6705-6723 (2018) Article DOI: 10.1021/acs.jmedchem.8b00521 BindingDB Entry DOI: 10.7270/Q2FF3W01
					More data for this Ligand-Target Pair
Phosphatidylinositol 4-kinase beta (Homo sapiens (Human))	BDBM50457855 (CHEMBL4211181) Show SMILES COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c2nc(N)nc3n(C)ncc23)c(C)c1 |r| Show InChI InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measur...				J Med Chem 61: 6705-6723 (2018) Article DOI: 10.1021/acs.jmedchem.8b00521 BindingDB Entry DOI: 10.7270/Q2FF3W01
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 4-kinase beta (Homo sapiens (Human))	BDBM50457855 (CHEMBL4211181) Show SMILES COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c2nc(N)nc3n(C)ncc23)c(C)c1 |r| Show InChI InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system				J Med Chem 61: 6705-6723 (2018) Article DOI: 10.1021/acs.jmedchem.8b00521 BindingDB Entry DOI: 10.7270/Q2FF3W01
					More data for this Ligand-Target Pair				3D Structure (crystal)
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50457855 (CHEMBL4211181) Show SMILES COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c2nc(N)nc3n(C)ncc23)c(C)c1 |r| Show InChI InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of human ERG by cell based automated patch clamp method				J Med Chem 61: 6705-6723 (2018) Article DOI: 10.1021/acs.jmedchem.8b00521 BindingDB Entry DOI: 10.7270/Q2FF3W01
					More data for this Ligand-Target Pair
Phosphatidylinositol 4-kinase beta (Homo sapiens (Human))	BDBM50457855 (CHEMBL4211181) Show SMILES COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c2nc(N)nc3n(C)ncc23)c(C)c1 |r| Show InChI InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
UCB Pharma Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 ...				J Med Chem 61: 6705-6723 (2018) Article DOI: 10.1021/acs.jmedchem.8b00521 BindingDB Entry DOI: 10.7270/Q2FF3W01
					More data for this Ligand-Target Pair				3D Structure (crystal)