Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM287790'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM287790 (6-(bicyclo[3.1.1]hept-1- ylcarbonyl)-6,11-dihydro-...) Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CC(C1)CCC2 |(3.08,.54,;1.54,.54,;.77,-.79,;-.77,-.79,;-1.73,-1.99,;-3.2,-1.54,;-4.33,-2.59,;-3.99,-4.09,;-2.52,-4.54,;-1.39,-3.5,;,-4.16,;1.39,-3.5,;2.52,-4.54,;3.99,-4.09,;4.33,-2.59,;3.2,-1.54,;1.73,-1.99,;.77,1.88,;-.77,1.88,;-1.54,3.21,;-1.87,.78,;-.77,4.54,;.77,4.54,;1.54,3.21,)| Show InChI InChI=1S/C20H21N3O/c24-19(20-9-3-5-14(11-20)12-20)23-13-15-6-4-10-21-18(15)22-16-7-1-2-8-17(16)23/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	7.0	25
Merck Sharp & Dohme Corp. US Patent					Assay Description Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...				US Patent US10086000 (2018) BindingDB Entry DOI: 10.7270/Q2N58PCG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM287790 (6-(bicyclo[3.1.1]hept-1- ylcarbonyl)-6,11-dihydro-...) Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CC(C1)CCC2 |(3.08,.54,;1.54,.54,;.77,-.79,;-.77,-.79,;-1.73,-1.99,;-3.2,-1.54,;-4.33,-2.59,;-3.99,-4.09,;-2.52,-4.54,;-1.39,-3.5,;,-4.16,;1.39,-3.5,;2.52,-4.54,;3.99,-4.09,;4.33,-2.59,;3.2,-1.54,;1.73,-1.99,;.77,1.88,;-.77,1.88,;-1.54,3.21,;-1.87,.78,;-.77,4.54,;.77,4.54,;1.54,3.21,)| Show InChI InChI=1S/C20H21N3O/c24-19(20-9-3-5-14(11-20)12-20)23-13-15-6-4-10-21-18(15)22-16-7-1-2-8-17(16)23/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...				US Patent US10508108 (2019) BindingDB Entry DOI: 10.7270/Q2N018X9
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM287790 (6-(bicyclo[3.1.1]hept-1- ylcarbonyl)-6,11-dihydro-...) Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CC(C1)CCC2 |(3.08,.54,;1.54,.54,;.77,-.79,;-.77,-.79,;-1.73,-1.99,;-3.2,-1.54,;-4.33,-2.59,;-3.99,-4.09,;-2.52,-4.54,;-1.39,-3.5,;,-4.16,;1.39,-3.5,;2.52,-4.54,;3.99,-4.09,;4.33,-2.59,;3.2,-1.54,;1.73,-1.99,;.77,1.88,;-.77,1.88,;-1.54,3.21,;-1.87,.78,;-.77,4.54,;.77,4.54,;1.54,3.21,)| Show InChI InChI=1S/C20H21N3O/c24-19(20-9-3-5-14(11-20)12-20)23-13-15-6-4-10-21-18(15)22-16-7-1-2-8-17(16)23/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...				US Patent US10508108 (2019) BindingDB Entry DOI: 10.7270/Q2N018X9
					More data for this Ligand-Target Pair