Compile Data Set for Download or QSAR

Found 131 hits Enz. Inhib. hit(s) with all data for entry = 700   

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))	BDBM287795 (2-[6-(2,3-dihydro-1H- inden-2-ylcarbonyl)-6,11- di...) Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3Cc4ccccc4C3)c2c1 Show InChI InChI=1S/C26H24N4O/c1-26(2,16-27)21-9-10-22-23(14-21)30(15-19-8-5-11-28-24(19)29-22)25(31)20-12-17-6-3-4-7-18(17)13-20/h3-11,14,20H,12-13,15H2,1-2H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287909 ((4R)-4-(1-Methylethyl)-3-[6-(6,7,8,9-tetrahydro-5H...) Show SMILES CC(C)[C@@H]1COC(=O)N1c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 |r| Show InChI InChI=1S/C30H32N4O3/c1-19(2)27-18-37-30(36)34(27)24-13-14-25-26(16-24)33(17-23-8-5-15-31-28(23)32-25)29(35)22-11-9-20-6-3-4-7-21(20)10-12-22/h3-8,13-16,19,22,27H,9-12,17-18H2,1-2H3,(H,31,32)/t27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287908 (4-Methyl-5-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...) Show SMILES CC1NC(=O)OC1c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H28N4O3/c1-17-25(35-28(34)30-17)21-12-13-23-24(15-21)32(16-22-7-4-14-29-26(22)31-23)27(33)20-10-8-18-5-2-3-6-19(18)9-11-20/h2-7,12-15,17,20,25H,8-11,16H2,1H3,(H,29,31)(H,30,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287889 (1-{4-[6-(6,7,8,9-tetrahydro- 5H-benzo[7]annulen-7-...) Show SMILES OC1CCN(C1)c1cc(ccn1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C33H33N5O2/c39-28-14-17-37(21-28)31-19-26(13-16-34-31)25-11-12-29-30(18-25)38(20-27-6-3-15-35-32(27)36-29)33(40)24-9-7-22-4-1-2-5-23(22)8-10-24/h1-6,11-13,15-16,18-19,24,28,39H,7-10,14,17,20-21H2,(H,35,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287886 (8-isoxazol-4-yl-6-(6,7,8,9- tetrahydro-5H- benzo[7...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)-c1cnoc1 Show InChI InChI=1S/C27H24N4O2/c32-27(20-9-7-18-4-1-2-5-19(18)8-10-20)31-16-22-6-3-13-28-26(22)30-24-12-11-21(14-25(24)31)23-15-29-33-17-23/h1-6,11-15,17,20H,7-10,16H2,(H,28,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287883 (8-(1,2-dimethyl-1H- imidazol-5-yl)-6-(6,7,8,9- tet...) Show SMILES Cc1ncc(-c2ccc3Nc4ncccc4CN(C(=O)C4CCc5ccccc5CC4)c3c2)n1C Show InChI InChI=1S/C29H29N5O/c1-19-31-17-27(33(19)2)23-13-14-25-26(16-23)34(18-24-8-5-15-30-28(24)32-25)29(35)22-11-9-20-6-3-4-7-21(20)10-12-22/h3-8,13-17,22H,9-12,18H2,1-2H3,(H,30,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287848 (8-(1,3-dihydro-2H- isoindol-2-ylcarbonyl)-6- (6,7,...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)C(=O)N1Cc2ccccc2C1 Show InChI InChI=1S/C33H30N4O2/c38-32(36-19-26-8-3-4-9-27(26)20-36)25-15-16-29-30(18-25)37(21-28-10-5-17-34-31(28)35-29)33(39)24-13-11-22-6-1-2-7-23(22)12-14-24/h1-10,15-18,24H,11-14,19-21H2,(H,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287785 (2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...) Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287785 (2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...) Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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))	BDBM287907 (3-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOC1=O Show InChI InChI=1S/C27H26N4O3/c32-26(20-9-7-18-4-1-2-5-19(18)8-10-20)31-17-21-6-3-13-28-25(21)29-23-12-11-22(16-24(23)31)30-14-15-34-27(30)33/h1-6,11-13,16,20H,7-10,14-15,17H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	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))	BDBM287903 (4-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(nc12)C1CNC(=O)C1 Show InChI InChI=1S/C27H27N5O2/c33-24-14-21(15-29-24)22-11-12-23-26(31-22)32(16-20-6-3-13-28-25(20)30-23)27(34)19-9-7-17-4-1-2-5-18(17)8-10-19/h1-6,11-13,19,21H,7-10,14-16H2,(H,28,30)(H,29,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	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))	BDBM287847 (8-bromo-6-(6,7,8,9- tetrahydro-5H- benzo[7]annulen...) Show SMILES Brc1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C24H22BrN3O/c25-20-11-12-21-22(14-20)28(15-19-6-3-13-26-23(19)27-21)24(29)18-9-7-16-4-1-2-5-17(16)8-10-18/h1-6,11-14,18H,7-10,15H2,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	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))	BDBM287882 (8-(1-Methyl-1H-pyrazol-4-yl)-6-(6,7,8,9-tetrahydro...) Show SMILES Cn1cc(cn1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H27N5O/c1-32-17-24(16-30-32)22-12-13-25-26(15-22)33(18-23-7-4-14-29-27(23)31-25)28(34)21-10-8-19-5-2-3-6-20(19)9-11-21/h2-7,12-17,21H,8-11,18H2,1H3,(H,29,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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))	BDBM287890 (N,N-dimethyl-4-[6-(6,7,8,9- tetrahydro-5H- benzo[7...) Show SMILES CN(C)c1cc(ccn1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C31H31N5O/c1-35(2)29-19-25(15-17-32-29)24-13-14-27-28(18-24)36(20-26-8-5-16-33-30(26)34-27)31(37)23-11-9-21-6-3-4-7-22(21)10-12-23/h3-8,13-19,23H,9-12,20H2,1-2H3,(H,33,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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))	BDBM287887 (8-(5-Ethoxypyridin-3-yl)-6-(6,7,8,9-tetrahydro-5H-...) Show SMILES CCOc1cncc(c1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C31H30N4O2/c1-2-37-27-16-26(18-32-19-27)24-13-14-28-29(17-24)35(20-25-8-5-15-33-30(25)34-28)31(36)23-11-9-21-6-3-4-7-22(21)10-12-23/h3-8,13-19,23H,2,9-12,20H2,1H3,(H,33,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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))	BDBM287913 ((8-((1 S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-...) Show SMILES FC(F)(F)CN1[C@H]2COC[C@@H]1CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CCC1CO2 |r,THB:4:5:12.13.11:9.8.7| Show InChI InChI=1S/C28H32F3N5O3/c29-28(30,31)16-36-21-8-18(9-22(36)14-38-13-21)27(37)35-11-17-2-1-7-32-26(17)33-24-6-4-19(10-25(24)35)34-12-23-5-3-20(34)15-39-23/h1-2,4,6-7,10,18,20-23H,3,5,8-9,11-16H2,(H,32,33)/t18?,20?,21-,22+,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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))	BDBM287884 (8-(1-methyl-1H-pyrazol-5- yl)-6-(6,7,8,9-tetrahydr...) Show SMILES Cn1nccc1-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H27N5O/c1-32-25(14-16-30-32)22-12-13-24-26(17-22)33(18-23-7-4-15-29-27(23)31-24)28(34)21-10-8-19-5-2-3-6-20(19)9-11-21/h2-7,12-17,21H,8-11,18H2,1H3,(H,29,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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))	BDBM287851 (8-morpholin-4-yl-6- (6,7,8,9-tetrahydro-5H- benzo[...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 Show InChI InChI=1S/C28H30N4O2/c33-28(22-9-7-20-4-1-2-5-21(20)8-10-22)32-19-23-6-3-13-29-27(23)30-25-12-11-24(18-26(25)32)31-14-16-34-17-15-31/h1-6,11-13,18,22H,7-10,14-17,19H2,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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))	BDBM287899 (2-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...) Show SMILES CC(C)(O)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C27H29N3O2/c1-27(2,32)22-13-14-23-24(16-22)30(17-21-8-5-15-28-25(21)29-23)26(31)20-11-9-18-6-3-4-7-19(18)10-12-20/h3-8,13-16,20,32H,9-12,17H2,1-2H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	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))	BDBM287885 (8-(2,4-dimethyl-1,3-thiazol- 5-yl)-6-(6,7,8,9-tetr...) Show SMILES Cc1nc(C)c(s1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C29H28N4OS/c1-18-27(35-19(2)31-18)23-13-14-25-26(16-23)33(17-24-8-5-15-30-28(24)32-25)29(34)22-11-9-20-6-3-4-7-21(20)10-12-22/h3-8,13-16,22H,9-12,17H2,1-2H3,(H,30,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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))	BDBM287912 ((8-((1R,4R)-2-Oxa-5-azabicyclo[2.2.2]octan-5-yl)-5...) Show SMILES FC(F)(F)CN1[C@H]2COC[C@@H]1CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CCC1CO2 |r,THB:4:5:12.13.11:9.8.7| Show InChI InChI=1S/C28H32F3N5O3/c29-28(30,31)16-36-21-8-18(9-22(36)14-38-13-21)27(37)35-11-17-2-1-7-32-26(17)33-24-6-4-19(10-25(24)35)34-12-23-5-3-20(34)15-39-23/h1-2,4,6-7,10,18,20-23H,3,5,8-9,11-16H2,(H,32,33)/t18?,20?,21-,22+,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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))	BDBM287891 (8-(6-methoxy-2- methylpyridin-3-yl)-6- (6,7,8,9-te...) Show SMILES COc1ccc(c(C)n1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C31H30N4O2/c1-20-26(14-16-29(33-20)37-2)24-13-15-27-28(18-24)35(19-25-8-5-17-32-30(25)34-27)31(36)23-11-9-21-6-3-4-7-22(21)10-12-23/h3-8,13-18,23H,9-12,19H2,1-2H3,(H,32,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	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))	BDBM287845 (6-(6,7,8,9-tetrahydro-5H- benzo[7]annulen-7- ylcar...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccccc12 Show InChI InChI=1S/C24H23N3O/c28-24(19-13-11-17-6-1-2-7-18(17)12-14-19)27-16-20-8-5-15-25-23(20)26-21-9-3-4-10-22(21)27/h1-10,15,19H,11-14,16H2,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	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))	BDBM287901 (2-Morpholin-4-yl-11-(6,7,8,9-tetrahydro-5H-benzo[7...) Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(nc12)N1CCOCC1 Show InChI InChI=1S/C27H29N5O2/c33-27(21-9-7-19-4-1-2-5-20(19)8-10-21)32-18-22-6-3-13-28-25(22)29-23-11-12-24(30-26(23)32)31-14-16-34-17-15-31/h1-6,11-13,21H,7-10,14-18H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	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))	BDBM287849 (6-(6,7,8,9-tetrahydro-5H- benzo[7]annulen-7- ylcar...) Show SMILES Oc1cccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c12 Show InChI InChI=1S/C24H23N3O2/c28-21-9-3-8-20-22(21)27(15-19-7-4-14-25-23(19)26-20)24(29)18-12-10-16-5-1-2-6-17(16)11-13-18/h1-9,14,18,28H,10-13,15H2,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	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))	BDBM287859 (6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...) Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H](C1)O2 |r| Show InChI InChI=1S/C27H26N4O4/c32-27(25-16-33-23-5-1-2-6-24(23)35-25)31-13-17-4-3-11-28-26(17)29-21-10-7-18(12-22(21)31)30-14-19-8-9-20(15-30)34-19/h1-7,10-12,19-20,25H,8-9,13-16H2,(H,28,29)/t19-,20?,25+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	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))	BDBM287864 (6-{[(2R)-6-chloro-2,3- dihydro-1,4-benzodioxin- 2-...) Show SMILES Clc1ccc2O[C@H](COc2c1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C25H23ClN4O4/c26-17-3-6-21-22(12-17)33-15-23(34-21)25(31)30-14-16-2-1-7-27-24(16)28-19-5-4-18(13-20(19)30)29-8-10-32-11-9-29/h1-7,12-13,23H,8-11,14-15H2,(H,27,28)/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18	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))	BDBM287893 (2-Ethoxy-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen...) Show SMILES CCOc1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2n1 Show InChI InChI=1S/C25H26N4O2/c1-2-31-22-14-13-21-24(28-22)29(16-20-8-5-15-26-23(20)27-21)25(30)19-11-9-17-6-3-4-7-18(17)10-12-19/h3-8,13-15,19H,2,9-12,16H2,1H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18	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))	BDBM287865 (6-(octahydro-1,4- benzodioxin-2-ylcarbonyl)- 8-(8-...) Show SMILES O=C(C1COC2CCCCC2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC(C1)O2 Show InChI InChI=1S/C27H32N4O4/c32-27(25-16-33-23-5-1-2-6-24(23)35-25)31-13-17-4-3-11-28-26(17)29-21-10-7-18(12-22(21)31)30-14-19-8-9-20(15-30)34-19/h3-4,7,10-12,19-20,23-25H,1-2,5-6,8-9,13-16H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	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))	BDBM287900 (N,N-Dimethyl-11-(6,7,8,9-tetrahydro-5H-benzo[7]ann...) Show SMILES CN(C)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2n1 Show InChI InChI=1S/C25H27N5O/c1-29(2)22-14-13-21-24(28-22)30(16-20-8-5-15-26-23(20)27-21)25(31)19-11-9-17-6-3-4-7-18(17)10-12-19/h3-8,13-15,19H,9-12,16H2,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22	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))	BDBM287902 ((4R)-4-(1-Methylethyl)-3-{6-[(3S,5S,7S)-tricyclo[3...) Show SMILES CC(C)[C@@H]1COC(=O)N1c1ccc2Nc3ncccc3CN(C(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c2c1 |r,TLB:32:24:29.30.31:27,THB:25:26:29:33.24.32,25:24:29:26.31.27,22:24:29.30.31:27| Show InChI InChI=1S/C29H34N4O3/c1-17(2)25-16-36-28(35)33(25)22-5-6-23-24(11-22)32(15-21-4-3-7-30-26(21)31-23)27(34)29-12-18-8-19(13-29)10-20(9-18)14-29/h3-7,11,17-20,25H,8-10,12-16H2,1-2H3,(H,30,31)/t18-,19+,20-,25-,29-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22	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))	BDBM287888 ((R)-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(8-(tetra...) Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1 |r| Show InChI InChI=1S/C26H25N3O4/c30-26(24-16-32-22-5-1-2-6-23(22)33-24)29-15-19-4-3-11-27-25(19)28-20-8-7-18(14-21(20)29)17-9-12-31-13-10-17/h1-8,11,14,17,24H,9-10,12-13,15-16H2,(H,27,28)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	36	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))	BDBM287866 (6-{[(1S,3aR,4R,6aR)-4- methoxyoctahydropentalen- 1...) Show SMILES CO[C@@H]1CC[C@@H]2[C@H]1CC[C@@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC(C1)O2 |r| Show InChI InChI=1S/C28H34N4O3/c1-34-26-11-9-21-22(26)7-8-23(21)28(33)32-14-17-3-2-12-29-27(17)30-24-10-4-18(13-25(24)32)31-15-19-5-6-20(16-31)35-19/h2-4,10,12-13,19-23,26H,5-9,11,14-16H2,1H3,(H,29,30)/t19?,20?,21-,22-,23+,26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	48	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))	BDBM287867 (6-{[(1S,3aR,4R,6aR)-4- ethoxyoctahydropentalen- 1-...) Show SMILES CCO[C@@H]1CC[C@@H]2[C@H]1CC[C@@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,THB:25:28:33.34:31| Show InChI InChI=1S/C28H34N4O3/c1-2-34-26-10-8-21-22(26)6-7-23(21)28(33)32-14-17-4-3-11-29-27(17)30-24-9-5-18(13-25(24)32)31-15-20-12-19(31)16-35-20/h3-5,9,11,13,19-23,26H,2,6-8,10,12,14-16H2,1H3,(H,29,30)/t19-,20-,21+,22+,23-,26+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	56	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))	BDBM287860 (6-{[(1R,3aS,4S,6aS)-4- ethoxyoctahydropentalen- 1-...) Show SMILES CCO[C@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C27H34N4O3/c1-2-34-25-10-8-20-21(25)6-7-22(20)27(32)31-17-18-4-3-11-28-26(18)29-23-9-5-19(16-24(23)31)30-12-14-33-15-13-30/h3-5,9,11,16,20-22,25H,2,6-8,10,12-15,17H2,1H3,(H,28,29)/t20-,21-,22+,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	60	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))	BDBM287868 (6-{[(1R,3aS,4R,6aS)-4- ethoxyoctahydropentalen- 1-...) Show SMILES CCO[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,THB:25:28:33.34:31| Show InChI InChI=1S/C28H34N4O3/c1-2-34-26-10-8-21-22(26)6-7-23(21)28(33)32-14-17-4-3-11-29-27(17)30-24-9-5-18(13-25(24)32)31-15-20-12-19(31)16-35-20/h3-5,9,11,13,19-23,26H,2,6-8,10,12,14-16H2,1H3,(H,29,30)/t19-,20-,21-,22-,23+,26+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	64	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))	BDBM287862 (6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...) Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r| Show InChI InChI=1S/C26H24N4O4/c31-26(24-15-33-22-5-1-2-6-23(22)34-24)30-12-16-4-3-9-27-25(16)28-20-8-7-17(11-21(20)30)29-13-19-10-18(29)14-32-19/h1-9,11,18-19,24H,10,12-15H2,(H,27,28)/t18-,19-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	64	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))	BDBM287858 (6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...) Show SMILES FC1CCN(CC1)c1ccc2Nc3ncccc3CN(C(=O)[C@H]3COc4ccccc4O3)c2c1 |r| Show InChI InChI=1S/C26H25FN4O3/c27-18-9-12-30(13-10-18)19-7-8-20-21(14-19)31(15-17-4-3-11-28-25(17)29-20)26(32)24-16-33-22-5-1-2-6-23(22)34-24/h1-8,11,14,18,24H,9-10,12-13,15-16H2,(H,28,29)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	69	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))	BDBM287853 (6-[(3- methyloctahydropentalen- 1-yl)carbonyl]-8- ...) Show SMILES CC1CC(C2CCCC12)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 Show InChI InChI=1S/C26H32N4O2/c1-17-14-22(21-6-2-5-20(17)21)26(31)30-16-18-4-3-9-27-25(18)28-23-8-7-19(15-24(23)30)29-10-12-32-13-11-29/h3-4,7-9,15,17,20-22H,2,5-6,10-14,16H2,1H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	77	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))	BDBM287857 (8-morpholin-4-yl-6- [(1S,3aS,6aS)- octahydropental...) Show SMILES O=C([C@H]1CC[C@@H]2CCC[C@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	79	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))	BDBM287854 (8-morpholin-4-yl-6- [(1S,3aR,6aR)- octahydropental...) Show SMILES O=C([C@H]1CC[C@H]2CCC[C@@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	85	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))	BDBM287824 (6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...) Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C25H24N4O4/c30-25(23-16-32-21-5-1-2-6-22(21)33-23)29-15-17-4-3-9-26-24(17)27-19-8-7-18(14-20(19)29)28-10-12-31-13-11-28/h1-9,14,23H,10-13,15-16H2,(H,26,27)/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	87	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))	BDBM287878 (8-Morpholin-4-yl-6-(1,2,3,4-tetrahydronaphthalen-2...) Show SMILES O=C(C1CCc2ccccc2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 Show InChI InChI=1S/C27H28N4O2/c32-27(21-8-7-19-4-1-2-5-20(19)16-21)31-18-22-6-3-11-28-26(22)29-24-10-9-23(17-25(24)31)30-12-14-33-15-13-30/h1-6,9-11,17,21H,7-8,12-16,18H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	91	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))	BDBM287823 (6-(3,4-dihydro-2H- chromen-2-ylcarbonyl)-8- morpho...) Show SMILES O=C(C1CCc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 Show InChI InChI=1S/C26H26N4O3/c31-26(24-10-7-18-4-1-2-6-23(18)33-24)30-17-19-5-3-11-27-25(19)28-21-9-8-20(16-22(21)30)29-12-14-32-15-13-29/h1-6,8-9,11,16,24H,7,10,12-15,17H2,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	95	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))	BDBM287814 (6-[(3,5- difluorotricyclo[3.3.1.1~3,7~] dec-1-yl)c...) Show SMILES FC12CC3CC(F)(C1)CC(C3)(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |THB:2:3:8:7.11.1,10:3:7:8.11.9| Show InChI InChI=1S/C27H30F2N4O2/c28-26-12-18-11-25(15-26,16-27(29,13-18)17-26)24(34)33-14-19-2-1-5-30-23(19)31-21-4-3-20(10-22(21)33)32-6-8-35-9-7-32/h1-5,10,18H,6-9,11-17H2,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	97	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))	BDBM287802 (8-morpholin-4-yl-6- [(3aR,6aR)- octahydropentalen-...) Show SMILES O=C(C1CC[C@H]2CCC[C@@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	99	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))	BDBM287914 (Cis[8-(morpholin-4-yl)-5,11-dihydro-6H-pyrido[2,3-...) Show SMILES FC(F)(F)CN1C[C@@H]2C[C@H](C1)[C@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-12-17-10-18(13-31)22(17)24(34)33-14-16-2-1-5-29-23(16)30-20-4-3-19(11-21(20)33)32-6-8-35-9-7-32/h1-5,11,17-18,22H,6-10,12-15H2,(H,29,30)/t17-,18+,22-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	114	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))	BDBM287879 (6-[(8-methoxy-1,2,3,4- tetrahydronaphthalen-2- yl)...) Show SMILES COc1cccc2CCC(Cc12)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 Show InChI InChI=1S/C28H30N4O3/c1-34-26-6-2-4-19-7-8-20(16-23(19)26)28(33)32-18-21-5-3-11-29-27(21)30-24-10-9-22(17-25(24)32)31-12-14-35-15-13-31/h2-6,9-11,17,20H,7-8,12-16,18H2,1H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	117	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))	BDBM287910 ((R)-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(8-(3,3,3...) Show SMILES FC(F)(F)CCc1ccc2Nc3ncccc3CN(C(=O)[C@H]3COc4ccccc4O3)c2c1 |r| Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)10-9-15-7-8-17-18(12-15)30(13-16-4-3-11-28-22(16)29-17)23(31)21-14-32-19-5-1-2-6-20(19)33-21/h1-8,11-12,21H,9-10,13-14H2,(H,28,29)/t21-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	120	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))	BDBM287820 (8-morpholin-4-yl-6- [(4aR,6S,8aS)-octahydro- 2H-ch...) Show SMILES O=C([C@H]1CC[C@@H]2OCCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r| Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19+,24+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	123	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

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