BDBM375198 6-{[(6-chloro-2-oxo-1,2-::US10253015, Compound I-58

SMILES: Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N

InChI Key: InChIKey=BPIFALCAPCGTGS-UHFFFAOYSA-N

Data: 11 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 11 hits for monomerid = 375198   

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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine					Assay Description Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R13...				Proc Natl Acad Sci U S A 97: 925-30 (2000) BindingDB Entry DOI: 10.7270/Q23F4S02
					More data for this Ligand-Target Pair				3D Structure (crystal)
IDH1 R132C (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine					Assay Description Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R13...				Proc Natl Acad Sci U S A 97: 925-30 (2000) BindingDB Entry DOI: 10.7270/Q23F4S02
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine					Assay Description HCT116 isogenic IDH1-R132H and IDH1-R132C mutant cells were cultured in growth media (McCoy's 5 A, 10% fetal bovine serum, 1× antibiotic-antimyco...				Proc Natl Acad Sci U S A 97: 925-30 (2000) BindingDB Entry DOI: 10.7270/Q23F4S02
					More data for this Ligand-Target Pair				3D Structure (crystal)
IDH1 R132C (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine					Assay Description HCT116 isogenic IDH1-R132H and IDH1-R132C mutant cells were cultured in growth media (McCoy's 5 A, 10% fetal bovine serum, 1× antibiotic-antimyco...				Proc Natl Acad Sci U S A 97: 925-30 (2000) BindingDB Entry DOI: 10.7270/Q23F4S02
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Forma Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of wild-type IDH1 (unknown origin) by NADPH fluorescence based assay				J Med Chem 62: 6575-6596 (2019) Article DOI: 10.1021/acs.jmedchem.9b00362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Forma Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...				J Med Chem 62: 6575-6596 (2019) Article DOI: 10.1021/acs.jmedchem.9b00362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Forma Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...				J Med Chem 62: 6575-6596 (2019) Article DOI: 10.1021/acs.jmedchem.9b00362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	274	n/a	n/a	n/a	n/a	n/a	n/a
Forma Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of human Myc-DDK-tagged IDH1 R132H mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...				J Med Chem 62: 6575-6596 (2019) Article DOI: 10.1021/acs.jmedchem.9b00362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	258	n/a	n/a	n/a	n/a	n/a	n/a
Forma Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of human Myc-DDK-tagged IDH1 R132C mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...				J Med Chem 62: 6575-6596 (2019) Article DOI: 10.1021/acs.jmedchem.9b00362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Forma Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...				J Med Chem 62: 6575-6596 (2019) Article DOI: 10.1021/acs.jmedchem.9b00362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM375198 (6-{[(6-chloro-2-oxo-1,2- | US10253015, Compound I-...) Show SMILES Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N Show InChI InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	219	n/a	n/a	n/a	n/a	n/a	n/a
Forma Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...				J Med Chem 62: 6575-6596 (2019) Article DOI: 10.1021/acs.jmedchem.9b00362
					More data for this Ligand-Target Pair				3D Structure (crystal)