BDBM50279397 CHEMBL4169151

SMILES: CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1

InChI Key: InChIKey=JDCYIMQAIKEACU-HNAYVOBHSA-N

Data: 3 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 3 hits for monomerid = 50279397   

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
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50279397 (CHEMBL4169151) Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin)				Bioorg Med Chem 25: 6379-6387 (2017) Article DOI: 10.1016/j.bmc.2017.10.009 BindingDB Entry DOI: 10.7270/Q26M39CG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50279397 (CHEMBL4169151) Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Saint Petersburg State University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis				ACS Med Chem Lett 8: 1105-1109 (2017) Article DOI: 10.1021/acsmedchemlett.7b00342 BindingDB Entry DOI: 10.7270/Q2K93B25
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50279397 (CHEMBL4169151) Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Saint Petersburg State University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis				ACS Med Chem Lett 8: 1105-1109 (2017) Article DOI: 10.1021/acsmedchemlett.7b00342 BindingDB Entry DOI: 10.7270/Q2K93B25
					More data for this Ligand-Target Pair				3D Structure (crystal)