Compile Data Set for Download or QSAR

Found 556 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 8748   

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))	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))	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
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))	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))	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))	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))	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))	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))	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))	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))	BDBM416386 (US10442819, Example 529) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)[C@H]1CCO[C@@H]1C |r| Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-15-20)26(30)29-14-19-5-4-11-27-25(19)28-22-8-6-18(13-23(22)29)21-10-12-31-17(21)3/h4-6,8,11,13,16-17,20-21,24H,7,9-10,12,14-15H2,1-3H3,(H,27,28)/t17-,20+,21+,24-/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	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))	BDBM416372 (8-(tetrahydro-2H-pyran-4-yl)-6-{[1- (2,2,2-trifluo...) Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1 Show InChI InChI=1S/C25H29F3N4O2/c26-25(27,28)16-31-10-5-18(6-11-31)24(33)32-15-20-2-1-9-29-23(20)30-21-4-3-19(14-22(21)32)17-7-12-34-13-8-17/h1-4,9,14,17-18H,5-8,10-13,15-16H2,(H,29,30)	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	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))	BDBM415744 ((8-(5,6-dihydro-2H-pyran-3-yl)- 5,11-dihydro-6H- b...) Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCCOC1 |r,t:31| Show InChI InChI=1S/C26H31N3O4/c1-17(2)33-21-8-10-24(32-16-21)26(30)29-14-19-5-3-11-27-25(19)28-22-9-7-18(13-23(22)29)20-6-4-12-31-15-20/h3,5-7,9,11,13,17,21,24H,4,8,10,12,14-16H2,1-2H3,(H,27,28)/t21-,24?/m0/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	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))	BDBM416188 (6-{[(1R,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+/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	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))	BDBM416177 (6-{[(1R,3S,4S)-4-ethoxy-3- fluorocyclohexyl]carbon...) Show SMILES CCO[C@H]1CC[C@H](C[C@@H]1F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2 |r| Show InChI InChI=1S/C27H33FN4O3/c1-2-34-25-10-5-17(12-22(25)28)27(33)32-14-18-4-3-11-29-26(18)30-23-9-7-19(13-24(23)32)31-15-21-8-6-20(31)16-35-21/h3-4,7,9,11,13,17,20-22,25H,2,5-6,8,10,12,14-16H2,1H3,(H,29,30)/t17-,20+,21+,22+,25+/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	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))	BDBM415751 (((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...) Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCCOC1 |r| Show InChI InChI=1S/C26H33N3O4/c1-17(2)33-21-8-10-24(32-16-21)26(30)29-14-19-5-3-11-27-25(19)28-22-9-7-18(13-23(22)29)20-6-4-12-31-15-20/h3,5,7,9,11,13,17,20-21,24H,4,6,8,10,12,14-16H2,1-2H3,(H,27,28)/t20?,21-,24?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	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))	BDBM416382 (US10442819, Example 525) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)S(=O)(=O)C1CC1 |r,wU:7.10,wD:4.3,(3.77,6.54,;3,5.21,;1.46,5.21,;3.77,3.88,;3,2.54,;1.46,2.54,;.69,1.21,;1.46,-.12,;3,-.12,;3.77,1.21,;.69,-1.46,;-.85,-1.46,;1.46,-2.79,;3,-2.79,;3.96,-4,;5.43,-3.54,;6.56,-4.59,;6.22,-6.09,;4.75,-6.54,;3.62,-5.5,;2.23,-6.17,;.84,-5.5,;-.29,-6.54,;-1.76,-6.09,;-2.1,-4.59,;-.97,-3.54,;.5,-4,;-3.59,-4.19,;-3.19,-2.7,;-3.99,-5.68,;-5.07,-3.79,;-6.16,-2.7,;-6.56,-4.19,)| Show InChI InChI=1S/C25H31N3O4S/c1-16(2)32-19-7-5-17(6-8-19)25(29)28-15-18-4-3-13-26-24(18)27-22-12-11-21(14-23(22)28)33(30,31)20-9-10-20/h3-4,11-14,16-17,19-20H,5-10,15H2,1-2H3,(H,26,27)/t17-,19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	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))	BDBM416373 (8-(3,6-dihydro-2H-pyran-4-yl)-6-{[1- (2,2,2-triflu...) Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCOCC1 |t:32| Show InChI InChI=1S/C25H27F3N4O2/c26-25(27,28)16-31-10-5-18(6-11-31)24(33)32-15-20-2-1-9-29-23(20)30-21-4-3-19(14-22(21)32)17-7-12-34-13-8-17/h1-4,7,9,14,18H,5-6,8,10-13,15-16H2,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	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))	BDBM416396 (((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-/m1/s1	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	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))	BDBM416384 (US10442819, Example 527) Show SMILES CO\N=C1\CCC(C1)c1ccc2Nc3ncccc3CN(C(=O)C3CC[C@@H](CC3)OC(C)C)c2c1 |r,wU:26.31,(-6.88,1.84,;-5.98,.59,;-6.6,-.81,;-5.7,-2.06,;-6.17,-3.52,;-4.93,-4.43,;-3.68,-3.52,;-4.16,-2.06,;-2.19,-3.92,;-1.85,-5.42,;-.38,-5.88,;.75,-4.83,;2.14,-5.5,;3.52,-4.83,;4.65,-5.88,;6.12,-5.42,;6.47,-3.92,;5.34,-2.87,;3.87,-3.33,;2.91,-2.12,;1.37,-2.12,;.6,-.79,;-.94,-.79,;1.37,.54,;2.91,.54,;3.68,1.88,;2.91,3.21,;1.37,3.21,;.6,1.88,;3.68,4.54,;5.22,4.54,;5.99,5.88,;5.99,3.21,;.41,-3.33,;-1.07,-2.87,)| Show InChI InChI=1S/C28H36N4O3/c1-18(2)35-24-11-7-19(8-12-24)28(33)32-17-22-5-4-14-29-27(22)30-25-13-9-21(16-26(25)32)20-6-10-23(15-20)31-34-3/h4-5,9,13-14,16,18-20,24H,6-8,10-12,15,17H2,1-3H3,(H,29,30)/b31-23-/t19?,20?,24-	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	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))	BDBM415738 ((8-(3,6-dihydro-2H-pyran-4-yl)- 5,11-dihydro-6H- b...) Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCOCC1 |r,t:31| Show InChI InChI=1S/C26H31N3O4/c1-17(2)33-21-6-8-24(32-16-21)26(30)29-15-20-4-3-11-27-25(20)28-22-7-5-19(14-23(22)29)18-9-12-31-13-10-18/h3-5,7,9,11,14,17,21,24H,6,8,10,12-13,15-16H2,1-2H3,(H,27,28)/t21-,24?/m0/s1	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	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))	BDBM416199 (6-{[4-fluoro-1-(2,2,2- trifluoroethyl)piperidin-4-...) Show SMILES FC(F)(F)CN1CCC(F)(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 Show InChI InChI=1S/C26H29F4N5O2/c27-25(7-10-33(11-8-25)16-26(28,29)30)24(36)35-13-17-2-1-9-31-23(17)32-21-6-4-18(12-22(21)35)34-14-20-5-3-19(34)15-37-20/h1-2,4,6,9,12,19-20H,3,5,7-8,10-11,13-16H2,(H,31,32)	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	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))	BDBM416175 (8-(2-oxa-5- azabicyclo[2.2.2]oct-5-yl)-6- {[1-(2,2...) Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 Show InChI InChI=1S/C26H30F3N5O2/c27-26(28,29)16-32-10-7-17(8-11-32)25(35)34-13-18-2-1-9-30-24(18)31-22-6-4-19(12-23(22)34)33-14-21-5-3-20(33)15-36-21/h1-2,4,6,9,12,17,20-21H,3,5,7-8,10-11,13-16H2,(H,30,31)	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	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))	BDBM415751 (((2R,5S)-5-isopropoxytetrahydro- 2H-pyran-2-yl)(8-...) Show SMILES CC(C)O[C@H]1CCC(OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCCOC1 |r| Show InChI InChI=1S/C26H33N3O4/c1-17(2)33-21-8-10-24(32-16-21)26(30)29-14-19-5-3-11-27-25(19)28-22-9-7-18(13-23(22)29)20-6-4-12-31-15-20/h3,5,7,9,11,13,17,20-21,24H,4,6,8,10,12,14-16H2,1-2H3,(H,27,28)/t20?,21-,24?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	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))	BDBM416402 (8-{1-[(5,5-dimethyltetrahydrofuran-3- yl)methoxy]e...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C(C)OCC1COC(C)(C)C1 |r,wU:4.3,wD:7.10,(4.96,6.64,;4.19,5.31,;2.65,5.31,;4.96,3.98,;4.19,2.64,;4.96,1.31,;4.19,-.02,;2.65,-.02,;1.88,1.31,;2.65,2.64,;1.88,-1.36,;.34,-1.36,;2.65,-2.69,;4.19,-2.69,;5.15,-3.9,;6.62,-3.44,;7.75,-4.49,;7.4,-5.99,;5.93,-6.45,;4.8,-5.4,;3.42,-6.07,;2.03,-5.4,;.9,-6.45,;-.57,-5.99,;-.91,-4.49,;.21,-3.44,;1.69,-3.9,;-2.4,-4.09,;-3.49,-5.18,;-2.8,-2.6,;-4.29,-2.21,;-5.38,-3.29,;-6.84,-2.82,;-7.75,-4.06,;-6.84,-5.31,;-6.07,-6.64,;-7.61,-6.64,;-5.38,-4.83,)| Show InChI InChI=1S/C31H43N3O4/c1-20(2)38-26-11-8-23(9-12-26)30(35)34-17-25-7-6-14-32-29(25)33-27-13-10-24(15-28(27)34)21(3)36-18-22-16-31(4,5)37-19-22/h6-7,10,13-15,20-23,26H,8-9,11-12,16-19H2,1-5H3,(H,32,33)/t21?,22?,23-,26-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	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))	BDBM416385 (US10442819, Example 528) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCN(CC1)S(C)(=O)=O |r,wU:4.3,wD:7.10,(7.4,6.09,;6.31,5,;4.82,5.4,;6.71,3.51,;5.62,2.42,;6.02,.93,;4.93,-.16,;3.44,.24,;3.04,1.73,;4.13,2.82,;2.35,-.85,;.86,-.45,;2.75,-2.33,;4.29,-2.33,;5.25,-3.54,;6.72,-3.08,;7.85,-4.13,;7.51,-5.63,;6.04,-6.09,;4.91,-5.04,;3.52,-5.71,;2.13,-5.04,;1,-6.09,;-.47,-5.63,;-.81,-4.13,;.32,-3.08,;1.79,-3.54,;-2.3,-3.73,;-2.7,-2.24,;-4.18,-1.85,;-5.27,-2.94,;-4.88,-4.42,;-3.39,-4.82,;-6.76,-2.54,;-7.85,-3.63,;-7.85,-1.45,;-6.36,-1.05,)| Show InChI InChI=1S/C28H38N4O4S/c1-19(2)36-24-9-6-21(7-10-24)28(33)32-18-23-5-4-14-29-27(23)30-25-11-8-22(17-26(25)32)20-12-15-31(16-13-20)37(3,34)35/h4-5,8,11,14,17,19-21,24H,6-7,9-10,12-13,15-16,18H2,1-3H3,(H,29,30)/t21-,24-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	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))	BDBM415996 (((2R,5S)-5- isopropoxytetrahydro- 2H-pyran-2-yl)(8...) Show SMILES CO[C@@H]1CO[C@@](C)(C1)c1ccc2Nc3ncccc3CN(C(=O)[C@H]3CC[C@@H](CO3)OC(C)C)c2c1 |r| Show InChI InChI=1S/C27H35N3O5/c1-17(2)35-20-8-10-24(33-15-20)26(31)30-14-18-6-5-11-28-25(18)29-22-9-7-19(12-23(22)30)27(3)13-21(32-4)16-34-27/h5-7,9,11-12,17,20-21,24H,8,10,13-16H2,1-4H3,(H,28,29)/t20-,21-,24+,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	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))	BDBM416230 (6-{[trans-4-(1- methylethoxy)cyclohexyl] carbonyl}...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCCOC1 |r,wU:4.3,wD:7.10,(6.08,5.88,;5.31,4.54,;6.08,3.21,;3.77,4.54,;3,3.21,;3.77,1.88,;3,.54,;1.46,.54,;.69,1.88,;1.46,3.21,;.69,-.79,;-.85,-.79,;1.46,-2.12,;3,-2.12,;3.96,-3.33,;5.43,-2.87,;6.56,-3.92,;6.22,-5.42,;4.75,-5.88,;3.62,-4.83,;2.23,-5.5,;.84,-4.83,;-.29,-5.88,;-1.76,-5.42,;-2.1,-3.92,;-.97,-2.87,;.5,-3.33,;-3.59,-3.52,;-4.68,-4.61,;-6.16,-4.21,;-6.56,-2.73,;-5.47,-1.64,;-3.99,-2.04,)| Show InChI InChI=1S/C27H35N3O3/c1-18(2)33-23-10-7-19(8-11-23)27(31)30-16-21-5-3-13-28-26(21)29-24-12-9-20(15-25(24)30)22-6-4-14-32-17-22/h3,5,9,12-13,15,18-19,22-23H,4,6-8,10-11,14,16-17H2,1-2H3,(H,28,29)/t19-,22?,23-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	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))	BDBM416246 (4-(6-{[trans-4-(1- methylethoxy)cyclohexyl] carbon...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1=CCC(O)CC1 |r,wU:7.10,wD:4.3,t:31,(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/C28H35N3O3/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/h3-5,9,14-16,18,20,23-24,32H,6-8,10-13,17H2,1-2H3,(H,29,30)/t20-,23?,24-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	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))	BDBM416394 (((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	11	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))	BDBM416178 (6-{[(1R,3S,4S)-4-ethoxy-3- fluorocyclohexyl]carbon...) Show SMILES CCO[C@H]1CC[C@H](C[C@@H]1F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2 |r| Show InChI InChI=1S/C27H33FN4O3/c1-2-34-25-10-5-17(12-22(25)28)27(33)32-14-18-4-3-11-29-26(18)30-23-9-7-19(13-24(23)32)31-15-21-8-6-20(31)16-35-21/h3-4,7,9,11,13,17,20-22,25H,2,5-6,8,10,12,14-16H2,1H3,(H,29,30)/t17-,20-,21-,22+,25+/m1/s1	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	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))	BDBM416184 ((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...) Show SMILES CC(C)(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2 |r| Show InChI InChI=1S/C28H36N4O4/c1-28(2,3)36-22-9-11-25(35-17-22)27(33)32-14-18-5-4-12-29-26(18)30-23-10-7-19(13-24(23)32)31-15-21-8-6-20(31)16-34-21/h4-5,7,10,12-13,20-22,25H,6,8-9,11,14-17H2,1-3H3,(H,29,30)/t20-,21-,22-,25+/m0/s1	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	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))	BDBM415777 ((8-(2- ((difluoromethoxy)methyl) cyclopropyl)-5,11...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CC1COC(F)F |r| Show InChI InChI=1S/C26H31F2N3O4/c1-15(2)35-19-6-8-23(33-14-19)25(32)31-12-17-4-3-9-29-24(17)30-21-7-5-16(11-22(21)31)20-10-18(20)13-34-26(27)28/h3-5,7,9,11,15,18-20,23,26H,6,8,10,12-14H2,1-2H3,(H,29,30)/t18?,19-,20?,23+/m0/s1	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	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))	BDBM416203 (8-[(1S,4S)-1-methyl-2-oxa-5- azabicyclo[2.2.1]hept...) Show SMILES C[C@@]12C[C@@H](CO1)N(C2)c1ccc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2c1 |r| Show InChI InChI=1S/C26H30F3N5O2/c1-25-12-20(14-36-25)34(15-25)19-4-5-21-22(11-19)33(13-18-3-2-8-30-23(18)31-21)24(35)17-6-9-32(10-7-17)16-26(27,28)29/h2-5,8,11,17,20H,6-7,9-10,12-16H2,1H3,(H,30,31)/t20-,25-/m0/s1	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	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))	BDBM416185 ((8-((1R,4R)-2-oxa-5- azabicyclo[2.2.2]octan-5-yl)-...) Show SMILES CC(C)(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CC[C@@H]1CO2 |r| Show InChI InChI=1S/C28H36N4O4/c1-28(2,3)36-22-9-11-25(35-17-22)27(33)32-14-18-5-4-12-29-26(18)30-23-10-7-19(13-24(23)32)31-15-21-8-6-20(31)16-34-21/h4-5,7,10,12-13,20-22,25H,6,8-9,11,14-17H2,1-3H3,(H,29,30)/t20-,21-,22+,25-/m1/s1	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	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))	BDBM416388 (US10442819, Example 531) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCO[C@@H]1C |r| Show InChI InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-15-20)26(30)29-14-19-5-4-11-27-25(19)28-22-8-6-18(13-23(22)29)21-10-12-31-17(21)3/h4-6,8,11,13,16-17,20-21,24H,7,9-10,12,14-15H2,1-3H3,(H,27,28)/t17-,20+,21?,24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	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))	BDBM416398 (US10442819, Example 541) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C(C)OCCOC1CCC1 |r,wU:4.3,wD:7.10,(7.22,6.57,;6.14,5.48,;4.65,5.88,;6.53,3.99,;5.44,2.9,;5.84,1.42,;4.75,.33,;3.27,.73,;2.87,2.21,;3.96,3.3,;2.18,-.36,;.69,.04,;2.58,-1.85,;4.12,-1.85,;5.08,-3.05,;6.55,-2.6,;7.68,-3.65,;7.33,-5.15,;5.86,-5.6,;4.73,-4.56,;3.35,-5.22,;1.96,-4.56,;.83,-5.6,;-.64,-5.15,;-.98,-3.65,;.14,-2.6,;1.62,-3.05,;-2.47,-3.25,;-3.56,-4.34,;-2.87,-1.76,;-4.36,-1.36,;-5.45,-2.45,;-5.05,-3.94,;-6.14,-5.03,;-7.68,-5.03,;-7.68,-6.57,;-6.14,-6.57,)| Show InChI InChI=1S/C30H41N3O4/c1-20(2)37-26-12-9-22(10-13-26)30(34)33-19-24-6-5-15-31-29(24)32-27-14-11-23(18-28(27)33)21(3)35-16-17-36-25-7-4-8-25/h5-6,11,14-15,18,20-22,25-26H,4,7-10,12-13,16-17,19H2,1-3H3,(H,31,32)/t21?,22-,26-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	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))	BDBM416206 (US10442819, Example 351) Show SMILES CC(C)O[C@H]1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1 |r,wU:4.3,(6.06,5.88,;5.29,4.54,;6.06,3.21,;3.75,4.54,;2.98,3.21,;3.75,1.88,;2.98,.54,;1.44,.54,;.67,1.88,;1.44,3.21,;.67,-.79,;-.87,-.79,;1.44,-2.12,;2.98,-2.12,;3.94,-3.33,;5.41,-2.87,;6.54,-3.92,;6.2,-5.42,;4.72,-5.88,;3.59,-4.83,;2.21,-5.5,;.82,-4.83,;-.31,-5.88,;-1.78,-5.42,;-2.12,-3.92,;-.99,-2.87,;.48,-3.33,;-3.59,-3.47,;-3.94,-1.97,;-5.41,-1.51,;-6.54,-2.56,;-6.2,-4.06,;-4.72,-4.52,)| Show InChI InChI=1S/C27H35N3O3/c1-18(2)33-23-8-5-20(6-9-23)27(31)30-17-22-4-3-13-28-26(22)29-24-10-7-21(16-25(24)30)19-11-14-32-15-12-19/h3-4,7,10,13,16,18-20,23H,5-6,8-9,11-12,14-15,17H2,1-2H3,(H,28,29)/t20?,23-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	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))	BDBM416159 (8-[(1R,5S)-8-oxa-3- azabicyclo[3.2.1]oct-3-yl]-6- ...) Show SMILES FC(F)(F)CN1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H](C1)O2 |r| Show InChI InChI=1S/C26H30F3N5O2/c27-26(28,29)16-32-10-7-17(8-11-32)25(35)34-13-18-2-1-9-30-24(18)31-22-6-3-19(12-23(22)34)33-14-20-4-5-21(15-33)36-20/h1-3,6,9,12,17,20-21H,4-5,7-8,10-11,13-16H2,(H,30,31)/t20-,21+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	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))	BDBM416199 (6-{[4-fluoro-1-(2,2,2- trifluoroethyl)piperidin-4-...) Show SMILES FC(F)(F)CN1CCC(F)(CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 Show InChI InChI=1S/C26H29F4N5O2/c27-25(7-10-33(11-8-25)16-26(28,29)30)24(36)35-13-17-2-1-9-31-23(17)32-21-6-4-18(12-22(21)35)34-14-20-5-3-19(34)15-37-20/h1-2,4,6,9,12,19-20H,3,5,7-8,10-11,13-16H2,(H,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	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))	BDBM416009 (6-{[(1R,3S,4S)-3- ethoxy-4- fluorocyclopentyl]carb...) Show SMILES CCO[C@H]1C[C@H](C[C@@H]1F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H]1CO2 |r| Show InChI InChI=1S/C26H31FN4O3/c1-2-33-24-11-17(10-21(24)27)26(32)31-13-16-4-3-9-28-25(16)29-22-8-6-18(12-23(22)31)30-14-20-7-5-19(30)15-34-20/h3-4,6,8-9,12,17,19-21,24H,2,5,7,10-11,13-15H2,1H3,(H,28,29)/t17-,19-,20-,21-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	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))	BDBM416181 (8-(7-methoxy-3-oxa-9- azabicyclo[3.3.1]non-9-yl)-6...) Show SMILES COC1CC2COCC(C1)N2c1ccc2Nc3ncccc3CN(C(=O)[C@H]3CC[C@@H](CC3)OC(C)C)c2c1 |r,wU:26.28,wD:29.35,TLB:1:2:10:5.7.6,(-9.07,.07,;-7.74,.84,;-6.41,.07,;-4.93,-.32,;-3.44,.07,;-3.44,1.61,;-4.92,2.01,;-4.15,.67,;-4.15,-.87,;-5.64,-1.26,;-2.67,-1.26,;-1.33,-2.03,;-1.33,-3.57,;0,-4.34,;1.34,-3.57,;2.54,-4.53,;4.04,-4.19,;4.91,-5.46,;6.44,-5.35,;7.11,-3.96,;6.24,-2.69,;4.71,-2.8,;4.04,-1.41,;2.54,-1.07,;2.14,.42,;.65,.81,;3.23,1.5,;2.83,2.99,;3.92,4.08,;5.41,3.68,;5.81,2.2,;4.72,1.11,;6.5,4.77,;7.98,4.37,;9.07,5.46,;8.38,2.89,;1.34,-2.03,;0,-1.26,)| Show InChI InChI=1S/C30H40N4O4/c1-19(2)38-25-9-6-20(7-10-25)30(35)33-16-21-5-4-12-31-29(21)32-27-11-8-22(15-28(27)33)34-23-13-26(36-3)14-24(34)18-37-17-23/h4-5,8,11-12,15,19-20,23-26H,6-7,9-10,13-14,16-18H2,1-3H3,(H,31,32)/t20-,23?,24?,25-,26?	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	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))	BDBM415992 (((2R,5S)-5- isopropoxytetrahydro- 2H-pyran-2-yl)(8...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)-c1cnn(C)c1 |r| Show InChI InChI=1S/C25H29N5O3/c1-16(2)33-20-7-9-23(32-15-20)25(31)30-14-18-5-4-10-26-24(18)28-21-8-6-17(11-22(21)30)19-12-27-29(3)13-19/h4-6,8,10-13,16,20,23H,7,9,14-15H2,1-3H3,(H,26,28)/t20-,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	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))	BDBM416280 (6-[(4- methoxycyclohexyl)carbonyl]-8- (tetrahydro-...) Show SMILES COC1CCC(CC1)C(=O)N1Cc2cccnc2Nc2ccc(CC3CCOCC3)cc12 |(5.68,5.87,;4.14,5.87,;3.37,4.54,;4.14,3.21,;3.37,1.87,;1.83,1.87,;1.06,3.21,;1.83,4.54,;1.06,.54,;-.48,.54,;1.83,-.79,;3.37,-.79,;4.33,-2,;5.8,-1.54,;6.93,-2.59,;6.59,-4.09,;5.11,-4.55,;3.99,-3.5,;2.6,-4.17,;1.21,-3.5,;.08,-4.55,;-1.39,-4.09,;-1.73,-2.59,;-3.26,-2.21,;-4.35,-3.3,;-5.84,-2.9,;-6.93,-3.99,;-6.53,-5.48,;-5.04,-5.87,;-3.95,-4.79,;-.6,-1.54,;.87,-2,)| Show InChI InChI=1S/C26H33N3O3/c1-31-22-7-5-20(6-8-22)26(30)29-17-21-3-2-12-27-25(21)28-23-9-4-19(16-24(23)29)15-18-10-13-32-14-11-18/h2-4,9,12,16,18,20,22H,5-8,10-11,13-15,17H2,1H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	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))	BDBM416192 (8-(3,9-dioxa-7- azabicyclo[3.3.1]non-7-yl)-6- {[(1...) Show SMILES CCO[C@H]1CC[C@H](CC1(F)F)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2COCC(C1)O2 |r,TLB:25:28:36:31.33.32| Show InChI InChI=1S/C27H32F2N4O4/c1-2-36-24-8-5-17(11-27(24,28)29)26(34)33-12-18-4-3-9-30-25(18)31-22-7-6-19(10-23(22)33)32-13-20-15-35-16-21(14-32)37-20/h3-4,6-7,9-10,17,20-21,24H,2,5,8,11-16H2,1H3,(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	14	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))	BDBM416237 (US10442819, Example 381 | trans-4-{[8-(tetrahydro-...) Show SMILES FC(F)(F)C1(CC1)N[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1 |r,wU:8.8,wD:11.15,(5.31,3.88,;4.54,5.21,;5.31,6.54,;6.08,5.21,;3,5.21,;2.23,6.54,;1.46,5.21,;3.77,3.88,;3,2.54,;3.77,1.21,;3,-.12,;1.46,-.12,;.69,1.21,;1.46,2.54,;.69,-1.46,;-.85,-1.46,;1.46,-2.79,;3,-2.79,;3.96,-4,;5.44,-3.54,;6.56,-4.59,;6.22,-6.09,;4.75,-6.54,;3.62,-5.5,;2.23,-6.17,;.85,-5.5,;-.28,-6.54,;-1.75,-6.09,;-2.1,-4.59,;-.97,-3.54,;.5,-4,;-3.59,-4.18,;-3.99,-2.7,;-5.47,-2.29,;-6.56,-3.38,;-6.17,-4.87,;-4.68,-5.27,)| Show InChI InChI=1S/C28H33F3N4O2/c29-28(30,31)27(11-12-27)34-22-6-3-19(4-7-22)26(36)35-17-21-2-1-13-32-25(21)33-23-8-5-20(16-24(23)35)18-9-14-37-15-10-18/h1-2,5,8,13,16,18-19,22,34H,3-4,6-7,9-12,14-15,17H2,(H,32,33)/t19-,22-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	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))	BDBM416012 ((8-(8-oxa-3- azabicyclo[3.2.1]octan- 3-yl)-5,11-di...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC(C1)O2 |r| Show InChI InChI=1S/C27H34N4O4/c1-17(2)34-22-8-10-25(33-16-22)27(32)31-13-18-4-3-11-28-26(18)29-23-9-5-19(12-24(23)31)30-14-20-6-7-21(15-30)35-20/h3-5,9,11-12,17,20-22,25H,6-8,10,13-16H2,1-2H3,(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	15	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))	BDBM415993 (((2R,5S)-5- isopropoxytetrahydro- 2H-pyran-2-yl)(8...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)-c1ccnn1C |r| Show InChI InChI=1S/C25H29N5O3/c1-16(2)33-19-7-9-23(32-15-19)25(31)30-14-18-5-4-11-26-24(18)28-20-8-6-17(13-22(20)30)21-10-12-27-29(21)3/h4-6,8,10-13,16,19,23H,7,9,14-15H2,1-3H3,(H,26,28)/t19-,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	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))	BDBM415987 (1-(6-{[trans-4-(1- methylethoxy)cyclohexyl]- carbo...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1(CC1)C#N |r,wU:7.10,wD:4.3,(3.03,6.85,;2.26,5.52,;.72,5.52,;3.03,4.19,;2.26,2.85,;.72,2.85,;-.05,1.52,;.72,.19,;2.26,.19,;3.03,1.52,;-.05,-1.15,;-1.59,-1.15,;.72,-2.48,;2.26,-2.48,;3.22,-3.68,;4.69,-3.23,;5.82,-4.28,;5.48,-5.78,;4,-6.23,;2.88,-5.19,;1.49,-5.85,;.1,-5.19,;-1.03,-6.23,;-2.5,-5.78,;-2.84,-4.28,;-1.71,-3.23,;-.24,-3.68,;-4.33,-3.88,;-4.73,-2.39,;-5.82,-3.48,;-3.93,-5.37,;-3.53,-6.85,)| Show InChI InChI=1S/C26H30N4O2/c1-17(2)32-21-8-5-18(6-9-21)25(31)30-15-19-4-3-13-28-24(19)29-22-10-7-20(14-23(22)30)26(16-27)11-12-26/h3-4,7,10,13-14,17-18,21H,5-6,8-9,11-12,15H2,1-2H3,(H,28,29)/t18-,21-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	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

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