Compile Data Set for Download or QSAR

Found 999 hits with Last Name = 'kim' and Initial = 'aj'   

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))	BDBM416187 (6-{[(1S,4S)-4-ethoxy-3,3- difluorocyclohexyl]carbo...) Show SMILES CCO[C@H]1CC[C@@H](CC1(F)F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2 |r| Show InChI InChI=1S/C27H32F2N4O3/c1-2-35-24-10-5-17(13-27(24,28)29)26(34)33-14-18-4-3-11-30-25(18)31-22-9-7-19(12-23(22)33)32-15-21-8-6-20(32)16-36-21/h3-4,7,9,11-12,17,20-21,24H,2,5-6,8,10,13-16H2,1H3,(H,30,31)/t17-,20+,21+,24-/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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair
Cholesteryl ester transfer protein (Homo sapiens (Human))	BDBM234611 (US9353101, 7) Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1c(C)noc1C |r| Show InChI InChI=1S/C31H27F7N6O4/c1-14-25(16(3)48-42-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)41-24(23)13-44-15(2)26(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,26H,11-13H2,1-4H3/t15-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	37
Merck Sharp & Dohme Corp. US Patent					Assay Description Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...				US Patent US9353101 (2016) BindingDB Entry DOI: 10.7270/Q2765D7V
					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	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))	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	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))	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	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))	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	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))	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	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))	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	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))	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	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))	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	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))	BDBM416186 (6-{[(1R,4R)-4-ethoxy-3,3- difluorocyclohexyl]carbo...) Show SMILES CCO[C@@H]1CC[C@H](CC1(F)F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2 |r| Show InChI InChI=1S/C27H32F2N4O3/c1-2-35-24-10-5-17(13-27(24,28)29)26(34)33-14-18-4-3-11-30-25(18)31-22-9-7-19(12-23(22)33)32-15-21-8-6-20(32)16-36-21/h3-4,7,9,11-12,17,20-21,24H,2,5-6,8,10,13-16H2,1H3,(H,30,31)/t17-,20-,21-,24-/m1/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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					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))	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))	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))	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))	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))	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))	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))	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))	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
Cholesteryl ester transfer protein (Homo sapiens (Human))	BDBM234607 (US9353101, 3) Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1sc(C)nc1C |r| Show InChI InChI=1S/C31H27F7N6O3S/c1-14-26(48-16(3)41-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)42-24(23)13-44-15(2)25(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,25H,11-13H2,1-4H3/t15-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	37
Merck Sharp & Dohme Corp. US Patent					Assay Description Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...				US Patent US9353101 (2016) BindingDB Entry DOI: 10.7270/Q2765D7V
					More data for this Ligand-Target Pair
Cholesteryl ester transfer protein (Homo sapiens (Human))	BDBM234610 (US9353101, 6) Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1c(C)nn(C)c1C |r| Show InChI InChI=1S/C32H30F7N7O3/c1-15-26(16(2)44(4)43-15)19-8-23(28(48-5)40-10-19)24-11-41-29(45-12-22(33)13-45)42-25(24)14-46-17(3)27(49-30(46)47)18-6-20(31(34,35)36)9-21(7-18)32(37,38)39/h6-11,17,22,27H,12-14H2,1-5H3/t17-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	37
Merck Sharp & Dohme Corp. US Patent					Assay Description Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...				US Patent US9353101 (2016) BindingDB Entry DOI: 10.7270/Q2765D7V
					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	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))	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))	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	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))	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	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))	BDBM416349 ((4S)-4-(1-methylethy])-3-(6-{[4- (trifluoromethyl)...) Show SMILES CC(C)[C@H]1OCC(=O)N1c1ccc2Nc3ncccc3CN(C(=O)C3CCC(CC3)C(F)(F)F)c2c1 |r,wD:3.2,(-1.47,1.42,;-2.81,.65,;-3.2,2.14,;-4.14,-.12,;-5.6,.36,;-6.51,-.89,;-5.6,-2.14,;-6.37,-3.47,;-4.14,-1.66,;-2.81,-2.43,;-2.81,-3.97,;-1.47,-4.74,;-.14,-3.97,;1.07,-4.93,;2.57,-4.59,;3.43,-5.86,;4.97,-5.75,;5.64,-4.36,;4.77,-3.09,;3.23,-3.2,;2.57,-1.81,;1.07,-1.47,;.67,.02,;-.82,.42,;1.76,1.11,;1.36,2.59,;2.45,3.68,;3.93,3.28,;4.33,1.8,;3.24,.71,;5.02,4.37,;6.51,3.97,;4.62,5.86,;6.11,5.46,;-.14,-2.43,;-1.47,-1.66,)| Show InChI InChI=1S/C26H29F3N4O3/c1-15(2)25-33(22(34)14-36-25)19-9-10-20-21(12-19)32(13-17-4-3-11-30-23(17)31-20)24(35)16-5-7-18(8-6-16)26(27,28)29/h3-4,9-12,15-16,18,25H,5-8,13-14H2,1-2H3,(H,30,31)/t16?,18?,25-/m1/s1	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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					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))	BDBM416251 (4-(6-{[trans-4-(1- methylethoxy)cyclohexyl] carbon...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCC(O)CC1 |r,wU:7.10,wD:4.3,(6.83,5.88,;6.06,4.54,;6.83,3.21,;4.52,4.54,;3.75,3.21,;2.21,3.21,;1.44,1.88,;2.21,.54,;3.75,.54,;4.52,1.88,;1.44,-.79,;-.1,-.79,;2.21,-2.12,;3.75,-2.12,;4.71,-3.33,;6.18,-2.87,;7.31,-3.92,;6.97,-5.42,;5.49,-5.88,;4.37,-4.83,;2.98,-5.5,;1.59,-4.83,;.46,-5.88,;-1.01,-5.42,;-1.35,-3.92,;-.22,-2.87,;1.25,-3.33,;-2.85,-3.52,;-3.24,-2.03,;-4.73,-1.63,;-5.82,-2.71,;-7.31,-2.31,;-5.43,-4.2,;-3.94,-4.6,)| Show InChI InChI=1S/C28H37N3O3/c1-18(2)34-24-12-7-20(8-13-24)28(33)31-17-22-4-3-15-29-27(22)30-25-14-9-21(16-26(25)31)19-5-10-23(32)11-6-19/h3-4,9,14-16,18-20,23-24,32H,5-8,10-13,17H2,1-2H3,(H,29,30)/t19?,20-,23?,24-	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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM416251 (4-(6-{[trans-4-(1- methylethoxy)cyclohexyl] carbon...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCC(O)CC1 |r,wU:7.10,wD:4.3,(6.83,5.88,;6.06,4.54,;6.83,3.21,;4.52,4.54,;3.75,3.21,;2.21,3.21,;1.44,1.88,;2.21,.54,;3.75,.54,;4.52,1.88,;1.44,-.79,;-.1,-.79,;2.21,-2.12,;3.75,-2.12,;4.71,-3.33,;6.18,-2.87,;7.31,-3.92,;6.97,-5.42,;5.49,-5.88,;4.37,-4.83,;2.98,-5.5,;1.59,-4.83,;.46,-5.88,;-1.01,-5.42,;-1.35,-3.92,;-.22,-2.87,;1.25,-3.33,;-2.85,-3.52,;-3.24,-2.03,;-4.73,-1.63,;-5.82,-2.71,;-7.31,-2.31,;-5.43,-4.2,;-3.94,-4.6,)| Show InChI InChI=1S/C28H37N3O3/c1-18(2)34-24-12-7-20(8-13-24)28(33)31-17-22-4-3-15-29-27(22)30-25-14-9-21(16-26(25)31)19-5-10-23(32)11-6-19/h3-4,9,14-16,18-20,23-24,32H,5-8,10-13,17H2,1-2H3,(H,29,30)/t19?,20-,23?,24-	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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM415990 (4-(6-{[trans-4-(1- methylethoxy)cyclohexyl]- carbo...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1(CCOCC1)C#N |r,wU:7.10,wD:4.3,(5.88,6.19,;5.11,4.85,;5.88,3.52,;3.57,4.85,;2.8,3.52,;1.26,3.52,;.49,2.19,;1.26,.85,;2.8,.85,;3.57,2.19,;.49,-.48,;-1.05,-.48,;1.26,-1.81,;2.8,-1.81,;3.76,-3.02,;5.23,-2.56,;6.36,-3.61,;6.02,-5.11,;4.55,-5.57,;3.42,-4.52,;2.03,-5.19,;.64,-4.52,;-.48,-5.57,;-1.96,-5.11,;-2.3,-3.61,;-1.17,-2.56,;.3,-3.02,;-3.79,-3.21,;-3.39,-1.73,;-4.48,-.64,;-5.96,-1.04,;-6.36,-2.52,;-5.27,-3.61,;-3.39,-4.7,;-2.99,-6.19,)| Show InChI InChI=1S/C28H34N4O3/c1-19(2)35-23-8-5-20(6-9-23)27(33)32-17-21-4-3-13-30-26(21)31-24-10-7-22(16-25(24)32)28(18-29)11-14-34-15-12-28/h3-4,7,10,13,16,19-20,23H,5-6,8-9,11-12,14-15,17H2,1-2H3,(H,30,31)/t20-,23-	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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					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))	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	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))	BDBM416201 (8-(2-oxa-5- azabicyclo[2.2.2]oct-5-yl)-6- ({1-[1- ...) Show SMILES FC(F)(F)C1(CCC1)N1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 Show InChI InChI=1S/C29H34F3N5O2/c30-29(31,32)28(10-2-11-28)35-13-8-19(9-14-35)27(38)37-16-20-3-1-12-33-26(20)34-24-7-5-21(15-25(24)37)36-17-23-6-4-22(36)18-39-23/h1,3,5,7,12,15,19,22-23H,2,4,6,8-11,13-14,16-18H2,(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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair
Cholesteryl ester transfer protein (Homo sapiens (Human))	BDBM234664 (US9353101, 60) Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1ccc(cc1C)C(O)=O |r| Show InChI InChI=1S/C35H28F8N4O5/c1-17-8-19(31(48)49)4-5-24(17)21-11-26(30(51-3)44-13-21)25-6-7-28(46-15-33(36,37)16-46)45-27(25)14-47-18(2)29(52-32(47)50)20-9-22(34(38,39)40)12-23(10-20)35(41,42)43/h4-13,18,29H,14-16H2,1-3H3,(H,48,49)/t18-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	37
Merck Sharp & Dohme Corp. US Patent					Assay Description Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...				US Patent US9353101 (2016) BindingDB Entry DOI: 10.7270/Q2765D7V
					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))	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))	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	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))	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	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))	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	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))	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	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))	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	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))	BDBM422939 (US10508108, Example 130) Show SMILES FC(F)(F)CN1[C@H]2COC[C@@H]1CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2 |r,THB:4:5:12.13.11:7.9.8| 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	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))	BDBM415809 (US10442819, Example 49 | tert-butyl 3-(6-((2R,5S)-...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCN(C1)C(=O)OC(C)(C)C |r| Show InChI InChI=1S/C30H40N4O5/c1-19(2)38-23-9-11-26(37-18-23)28(35)34-17-22-7-6-13-31-27(22)32-24-10-8-20(15-25(24)34)21-12-14-33(16-21)29(36)39-30(3,4)5/h6-8,10,13,15,19,21,23,26H,9,11-12,14,16-18H2,1-5H3,(H,31,32)/t21?,23-,26+/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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM416389 (((2R,5S)-5-isopropoxytetrahydro-2H- pyran-2-yl)(8-...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCC1C |r| Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-14-20)26(30)29-12-19-5-4-10-27-25(19)28-22-8-6-18(11-23(22)29)21-15-31-13-17(21)3/h4-6,8,10-11,16-17,20-21,24H,7,9,12-15H2,1-3H3,(H,27,28)/t17?,20-,21?,24+/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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM416395 (((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)[C@H]1COC[C@@H]1C |r| Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-14-20)26(30)29-12-19-5-4-10-27-25(19)28-22-8-6-18(11-23(22)29)21-15-31-13-17(21)3/h4-6,8,10-11,16-17,20-21,24H,7,9,12-15H2,1-3H3,(H,27,28)/t17-,20-,21-,24+/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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					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	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))	BDBM416201 (8-(2-oxa-5- azabicyclo[2.2.2]oct-5-yl)-6- ({1-[1- ...) Show SMILES FC(F)(F)C1(CCC1)N1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 Show InChI InChI=1S/C29H34F3N5O2/c30-29(31,32)28(10-2-11-28)35-13-8-19(9-14-35)27(38)37-16-20-3-1-12-33-26(20)34-24-7-5-21(15-25(24)37)36-17-23-6-4-22(36)18-39-23/h1,3,5,7,12,15,19,22-23H,2,4,6,8-11,13-14,16-18H2,(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	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					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))	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

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