Compile Data Set for Download or QSAR

Found 39 hits with Last Name = 'helmy' and Initial = 'r'   

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
Coagulation factor IX (Homo sapiens (Human))	BDBM50125977 (CHEMBL3627897) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50151405 (CHEMBL3775211 | US10189819, Example 79) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cc(F)c3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H20Cl2F2N6O/c1-13-32-12-36(35-13)18-9-20(27)24(21(28)10-18)26(37)31-11-19(15-4-3-5-17(29)6-15)16-7-22(30)25-23(8-16)33-14(2)34-25/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50125977 (CHEMBL3627897) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluo...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50586268 (CHEMBL5079148) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50151406 (CHEMBL3774670) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2ccc(O)c(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O2/c1-13-31-12-35(34-13)17-9-19(27)25(20(28)10-17)26(37)30-11-18(15-4-6-24(36)21(29)7-15)16-3-5-22-23(8-16)33-14(2)32-22/h3-10,12,18,36H,11H2,1-2H3,(H,30,37)(H,32,33)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586273 (CHEMBL5093219) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)-c1cnn(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412515 (US10399972, Example 6) Show SMILES Fc1cnc2Nc3ccc(cc3N(Cc2c1)C(=O)C1CCN(CC(F)(F)F)CC1)N1C[C@@H]2C[C@H]1CO2 |r| Show InChI InChI=1S/C25H27F4N5O2/c26-17-7-16-11-34(24(35)15-3-5-32(6-4-15)14-25(27,28)29)22-9-18(33-12-20-8-19(33)13-36-20)1-2-21(22)31-23(16)30-10-17/h1-2,7,9-10,15,19-20H,3-6,8,11-14H2,(H,30,31)/t19-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50125977 (CHEMBL3627897) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50153888 (CHEMBL3774998) Show SMILES Cc1nc2cc(ccc2[nH]1)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(CO)n1)c1cccc(F)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O2/c1-14-32-22-6-5-16(8-23(22)33-14)19(15-3-2-4-17(29)7-15)11-30-26(37)25-20(27)9-18(10-21(25)28)35-13-31-24(12-36)34-35/h2-10,13,19,36H,11-12H2,1H3,(H,30,37)(H,32,33)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586263 (CHEMBL5089035) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM416044 (US10442819, Example 191 | US10442819, Example 192) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,TLB:24:27:33.34:30.31,(-6.84,-6.23,;-5.37,-5.78,;-4.24,-6.83,;-5.03,-4.28,;-3.55,-3.82,;-2.42,-4.87,;-.95,-4.42,;-.61,-2.92,;-1.74,-1.87,;-3.21,-2.32,;.86,-2.46,;1.99,-3.51,;1.2,-.96,;;,1.54,;-1.43,2.1,;-1.66,3.63,;-.46,4.59,;.97,4.02,;1.2,2.5,;2.71,2.16,;3.37,.77,;4.91,.89,;5.78,-.39,;5.11,-1.77,;3.57,-1.89,;2.71,-.62,;5.98,-3.05,;6.16,-4.49,;7.5,-5.2,;9.04,-4.65,;8.93,-3.23,;7.33,-3.79,;6.93,-5.71,;7.31,-6.87,)| Show InChI InChI=1S/C28H36N4O3/c1-18(2)35-23-9-5-19(6-10-23)28(33)32-15-20-4-3-13-29-27(20)30-25-12-8-21(14-26(25)32)31-16-24-11-7-22(31)17-34-24/h3-4,8,12-14,18-19,22-24H,5-7,9-11,15-17H2,1-2H3,(H,29,30)/t19-,22?,23-,24?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586267 (CHEMBL5081040) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)OC)N2c1ccc2Nc3ncccc3CN(C(=O)C3CCN(CC(F)(F)F)CC3)c2c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM416155 (6-{[trans-4-(1- methylethoxy)cyclohexyl]car- bonyl...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,wU:7.10,29.33,wD:4.3,31.34,THB:24:27:32.33:30,(6.2,5.88,;5.43,4.54,;6.2,3.21,;3.89,4.54,;3.12,3.21,;1.58,3.21,;.81,1.88,;1.58,.54,;3.12,.54,;3.89,1.88,;.81,-.79,;-.73,-.79,;1.58,-2.12,;3.12,-2.12,;4.08,-3.33,;5.55,-2.87,;6.68,-3.92,;6.34,-5.42,;4.87,-5.88,;3.74,-4.83,;2.35,-5.5,;.97,-4.83,;-.16,-5.88,;-1.64,-5.42,;-1.98,-3.92,;-.85,-2.87,;.62,-3.33,;-3.47,-3.52,;-3.86,-2.04,;-5.2,-2.8,;-6.68,-2.41,;-4.8,-4.29,;-5.57,-5.63,;-5.96,-4.14,)| Show InChI InChI=1S/C27H34N4O3/c1-17(2)34-22-8-5-18(6-9-22)27(32)31-14-19-4-3-11-28-26(19)29-24-10-7-20(13-25(24)31)30-15-23-12-21(30)16-33-23/h3-4,7,10-11,13,17-18,21-23H,5-6,8-9,12,14-16H2,1-2H3,(H,28,29)/t18-,21-,22-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412522 (US10399972, Example 13 | US10399972, Example 14 | ...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-5.99,1.17,;-5.59,-.32,;-6.77,-.68,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18-,22?,23-,24?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586268 (CHEMBL5079148) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586274 (CHEMBL5075024) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2nccnc2Nc2ccc(cc12)C1CCOCC1 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-5.86,-2.04,;-7.2,-1.27,;-7.2,.27,;-5.86,1.04,;-4.53,.27,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586276 (CHEMBL5093059) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)C1COCCO1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586269 (CHEMBL5083385) Show SMILES [H][C@]12CN(c3ccc4Nc5ncccc5C(C)N(C(=O)[C@H]5CC[C@@H](CC5)OC(C)C)c4c3)[C@]([H])(CO1)C2 |r,wU:20.20,1.0,32.36,wD:23.27,(-5.47,2.53,;-5.86,1.04,;-4.53,.27,;-4.53,-1.27,;-3.2,-2.04,;-3.2,-3.58,;-1.86,-4.34,;-.53,-3.58,;.67,-4.53,;2.17,-4.18,;3.02,-5.45,;4.54,-5.34,;5.21,-3.97,;4.36,-2.7,;2.84,-2.81,;2.17,-1.43,;3.25,-.34,;.66,-1.09,;.27,.4,;-1.22,.8,;1.35,1.49,;.96,2.98,;2.04,4.07,;3.53,3.67,;3.93,2.18,;2.84,1.09,;4.62,4.76,;6.11,4.36,;7.2,5.45,;6.51,2.87,;-.53,-2.04,;-1.86,-1.27,;-5.86,-2.04,;-5.86,-3.58,;-7.2,-1.27,;-7.2,.27,;-6.26,-.55,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586266 (CHEMBL5077620) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(Cl)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;6.75,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-5.86,-2.04,;-7.2,-1.27,;-6.43,.07,;-5.54,-1.06,;-4.53,.27,;-5.86,1.04,;-7.2,.27,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412546 ((8-(1,4-dioxan-2-yl)-9- fluoro-5,11-dihydro-6H- be...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-17-5-6-22(33-13-17)25(30)29-12-16-4-3-7-27-24(16)28-20-11-19(26)18(10-21(20)29)23-14-31-8-9-32-23/h3-4,7,10-11,15,17,22-23H,5-6,8-9,12-14H2,1-2H3,(H,27,28)/t17-,22+,23?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412571 (US10399972, Example 62 | [9-fluoro-8-(2-oxa-5-azab...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.06,11.28,;5.29,12.61,;6.06,13.94,;3.75,12.61,;2.98,11.28,;1.44,11.28,;.67,9.94,;1.44,8.61,;2.98,8.61,;3.75,9.94,;.67,7.28,;-.87,7.28,;1.44,5.94,;2.98,5.94,;3.94,4.74,;5.41,5.19,;6.54,4.14,;6.2,2.64,;4.72,2.19,;3.59,3.24,;2.21,2.57,;.82,3.24,;-.31,2.19,;-1.78,2.64,;-2.91,1.6,;-2.12,4.14,;-.99,5.19,;.48,4.74,;-3.59,4.6,;-4.72,3.55,;-6.2,4.01,;-5.25,5.78,;-4.94,4.48,;-3.94,6.1,;-5.41,6.55,;-6.54,5.51,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-21-8-5-18(6-9-21)28(34)33-14-19-4-3-11-30-27(19)31-24-12-23(29)25(13-26(24)33)32-15-22-10-7-20(32)16-35-22/h3-4,11-13,17-18,20-22H,5-10,14-16H2,1-2H3,(H,30,31)/t18-,20?,21-,22?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM415949 (6-{[trans-4-(1- methylethoxy)cyclohexyl]- carbonyl...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r,wU:4.3,wD:7.10,(3.77,6.54,;3,5.21,;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,;5.43,-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,;-3.99,-2.7,;-5.47,-2.3,;-6.56,-3.39,;-6.16,-4.88,;-4.68,-5.28,)| Show InChI InChI=1S/C26H34N4O3/c1-18(2)33-22-8-5-19(6-9-22)26(31)30-17-20-4-3-11-27-25(20)28-23-10-7-21(16-24(23)30)29-12-14-32-15-13-29/h3-4,7,10-11,16,18-19,22H,5-6,8-9,12-15,17H2,1-2H3,(H,27,28)/t19-,22-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM415726 ((8-(1,4-dioxan-2-yl)-5,11- dihydro-6H-benzo[b]pyri...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H31N3O5/c1-16(2)33-19-6-8-22(32-14-19)25(29)28-13-18-4-3-9-26-24(18)27-20-7-5-17(12-21(20)28)23-15-30-10-11-31-23/h3-5,7,9,12,16,19,22-23H,6,8,10-11,13-15H2,1-2H3,(H,26,27)/t19-,22+,23?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM416173 (6-{[trans-4-(1- methylethoxy)cyclohexyl]car- bonyl...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2(C1)CCCOC2 |r,wU:7.10,wD:4.3,(7.13,5.88,;6.36,4.54,;7.13,3.21,;4.82,4.54,;4.05,3.21,;2.51,3.21,;1.74,1.88,;2.51,.54,;4.05,.54,;4.82,1.88,;1.74,-.79,;.2,-.79,;2.51,-2.12,;4.05,-2.12,;5.01,-3.33,;6.48,-2.87,;7.61,-3.92,;7.27,-5.42,;5.8,-5.88,;4.67,-4.83,;3.28,-5.5,;1.9,-4.83,;.77,-5.88,;-.7,-5.42,;-1.05,-3.92,;.08,-2.87,;1.55,-3.33,;-2.54,-3.52,;-3.31,-2.19,;-4.64,-2.96,;-3.87,-4.29,;-5.73,-4.05,;-7.22,-3.65,;-7.61,-2.16,;-6.52,-1.07,;-5.04,-1.47,)| Show InChI InChI=1S/C29H38N4O3/c1-20(2)36-24-9-6-21(7-10-24)28(34)33-16-22-5-3-13-30-27(22)31-25-11-8-23(15-26(25)33)32-17-29(18-32)12-4-14-35-19-29/h3,5,8,11,13,15,20-21,24H,4,6-7,9-10,12,14,16-19H2,1-2H3,(H,30,31)/t21-,24-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412572 (US10399972, Example 63 | [7-fluoro-8-(2-oxa-5-azab...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(N3CC4CCC3CO4)c(F)c12 |r,wU:7.10,wD:4.3,(6.06,11.28,;5.29,12.61,;6.06,13.94,;3.75,12.61,;2.98,11.28,;1.44,11.28,;.67,9.94,;1.44,8.61,;2.98,8.61,;3.75,9.94,;.67,7.28,;-.87,7.28,;1.44,5.94,;2.98,5.94,;3.94,4.74,;5.41,5.19,;6.54,4.14,;6.2,2.64,;4.72,2.19,;3.59,3.24,;2.21,2.57,;.82,3.24,;-.31,2.19,;-1.78,2.64,;-2.12,4.14,;-3.59,4.6,;-4.72,3.55,;-6.2,4.01,;-5.25,5.78,;-4.94,4.48,;-3.94,6.1,;-5.41,6.55,;-6.54,5.51,;-.99,5.19,;-1.34,6.69,;.48,4.74,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-21-8-5-18(6-9-21)28(34)33-14-19-4-3-13-30-27(19)31-23-11-12-24(25(29)26(23)33)32-15-22-10-7-20(32)16-35-22/h3-4,11-13,17-18,20-22H,5-10,14-16H2,1-2H3,(H,30,31)/t18-,20?,21-,22?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50153887 (CHEMBL3775906) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@](O)(c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O2/c1-14-31-13-35(34-14)19-10-20(27)24(21(28)11-19)25(36)30-12-26(37,16-4-3-5-18(29)8-16)17-6-7-22-23(9-17)33-15(2)32-22/h3-11,13,37H,12H2,1-2H3,(H,30,36)(H,32,33)/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586265 (CHEMBL5069783) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(C)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;6.75,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-5.86,-2.04,;-7.2,-1.27,;-6.43,.07,;-5.54,-1.06,;-4.53,.27,;-5.86,1.04,;-7.2,.27,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	113	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586271 (CHEMBL5093800) Show SMILES [H][C@]12CN(c3cc4N(Cc5cccnc5Nc4cn3)C(=O)[C@H]3CC[C@@H](CC3)OC(C)C)[C@]([H])(CO1)C2 |r,wU:21.23,1.0,31.35,wD:24.30,(-5.47,2.53,;-5.86,1.04,;-4.53,.27,;-4.53,-1.27,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.53,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;.27,.4,;-1.22,.8,;1.35,1.49,;.96,2.98,;2.04,4.07,;3.53,3.67,;3.93,2.18,;2.84,1.09,;4.62,4.76,;6.11,4.36,;7.2,5.45,;6.51,2.87,;-5.86,-2.04,;-5.86,-3.58,;-7.2,-1.27,;-7.2,.27,;-6.26,-.55,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586275 (CHEMBL5080509) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2cnc(cc12)C1COCCO1 |r,wU:7.10,wD:4.3,(7.2,5.45,;6.11,4.36,;6.51,2.87,;4.62,4.76,;3.53,3.67,;2.04,4.07,;.96,2.98,;1.35,1.49,;2.84,1.09,;3.93,2.18,;.27,.4,;-1.22,.8,;.66,-1.09,;2.17,-1.43,;2.84,-2.81,;4.36,-2.7,;5.21,-3.97,;4.54,-5.34,;3.02,-5.45,;2.17,-4.18,;.67,-4.54,;-.53,-3.58,;-1.86,-4.34,;-3.2,-3.58,;-3.2,-2.04,;-1.86,-1.27,;-.53,-2.04,;-4.53,-1.27,;-4.53,.27,;-5.86,1.04,;-7.2,.27,;-7.2,-1.27,;-5.86,-2.04,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	181	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586270 (CHEMBL5084182) Show SMILES [H][C@]12CN(c3ccc4Nc5ncncc5CN(C(=O)[C@H]5CC[C@@H](CC5)OC(C)C)c4c3)[C@]([H])(CO1)C2 |r,wU:19.19,1.0,31.35,wD:22.26,(-5.47,2.53,;-5.86,1.04,;-4.53,.27,;-4.53,-1.27,;-3.2,-2.04,;-3.2,-3.58,;-1.86,-4.34,;-.53,-3.58,;.67,-4.53,;2.17,-4.18,;3.02,-5.45,;4.54,-5.34,;5.21,-3.97,;4.36,-2.7,;2.84,-2.81,;2.17,-1.43,;.66,-1.09,;.27,.4,;-1.22,.8,;1.35,1.49,;.96,2.98,;2.04,4.07,;3.53,3.67,;3.93,2.18,;2.84,1.09,;4.62,4.76,;6.11,4.36,;7.2,5.45,;6.51,2.87,;-.53,-2.04,;-1.86,-1.27,;-5.86,-2.04,;-5.86,-3.58,;-7.2,-1.27,;-7.2,.27,;-6.26,-.55,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	197	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586272 (CHEMBL5083571) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2cnn(CC3CCOCC3)c12 |r,wU:7.10,wD:4.3,(7.03,5.45,;5.94,4.36,;6.34,2.87,;4.45,4.76,;3.36,3.67,;1.88,4.07,;.79,2.98,;1.19,1.49,;2.67,1.09,;3.76,2.18,;.1,.4,;-1.39,.8,;.49,-1.09,;2,-1.43,;2.67,-2.81,;4.19,-2.7,;5.04,-3.97,;4.37,-5.34,;2.85,-5.45,;2,-4.18,;.5,-4.53,;-.7,-3.58,;-2.17,-4.05,;-3.07,-2.81,;-2.17,-1.56,;-2.57,-.07,;-4.05,.33,;-5.14,-.76,;-6.63,-.36,;-7.03,1.12,;-5.94,2.21,;-4.45,1.81,;-.7,-2.04,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PXR (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586264 (CHEMBL5074633) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(cnc2Nc2ccc(cc12)N1CC2CCC1CO2)S(C)(=O)=O |r,wU:7.10,wD:4.3,(6.76,5.45,;5.67,4.36,;6.07,2.87,;4.18,4.76,;3.09,3.67,;1.6,4.07,;.51,2.98,;.91,1.49,;2.4,1.09,;3.49,2.18,;-.18,.4,;-1.66,.8,;.22,-1.09,;1.72,-1.43,;2.4,-2.81,;3.91,-2.7,;4.76,-3.97,;4.1,-5.34,;2.58,-5.45,;1.72,-4.18,;.23,-4.53,;-.98,-3.58,;-2.3,-4.34,;-3.64,-3.58,;-3.64,-2.04,;-2.31,-1.27,;-.98,-2.04,;-4.97,-1.27,;-6.31,-2.04,;-7.64,-1.27,;-6.87,.07,;-5.98,-1.06,;-4.97,.27,;-6.31,1.04,;-7.64,.27,;6.3,-3.97,;7.07,-5.31,;7.64,-3.2,;6.3,-2.43,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2 (Homo sapiens (Human))	BDBM50586268 (CHEMBL5079148) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PXR (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial (Homo sapiens (Human))	BDBM50586268 (CHEMBL5079148) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH2 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50586268 (CHEMBL5079148) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair