Found 361 hits with Last Name = 'fujisawa' and Initial = 't' 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)) | BDBM278561
( (2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(propan-2-yl...)Show SMILES CC(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(.45,2.14,;-.89,2.91,;-.89,4.45,;-2.22,2.14,;-3.47,3.04,;-4.71,2.14,;-4.24,.67,;-2.7,.67,;-1.93,-.66,;-2.6,-1.83,;-.39,-.66,;.52,.58,;1.98,.11,;1.98,-1.43,;3.13,-2.46,;4.61,-2.06,;5.01,-.58,;6.5,-.18,;7.59,-1.27,;6.9,1.31,;2.81,-3.97,;1.34,-4.45,;.2,-3.42,;.52,-1.91,;-5.28,-1.26,;-4.51,-2.59,;-2.97,-2.59,;-5.28,-3.93,;-6.82,-3.93,;-7.59,-2.59,;-6.82,-1.26,;-7.59,.08,)| Show InChI InChI=1S/C24H18Cl2N2O4/c1-13(2)23-21(22(27-32-23)20-16(25)6-4-7-17(20)26)24(31)28-12-11-15-14(9-10-19(29)30)5-3-8-18(15)28/h3-13H,1-2H3,(H,29,30)/b10-9+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278614
((2E)-3-(1-{[3-(2,6- Dichlorophenyl)-5-(3- methoxyo...)Show SMILES COC1(COC1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(2.03,1.75,;.55,1.35,;-.54,2.44,;.79,3.21,;.02,4.54,;-1.31,3.77,;-2.03,2.04,;-3.28,2.94,;-4.52,2.04,;-4.05,.57,;-2.51,.57,;-1.74,-.76,;-2.51,-2.09,;-.2,-.76,;.71,.49,;2.17,.01,;2.17,-1.53,;3.32,-2.56,;4.78,-2.08,;5.1,-.58,;6.57,-.1,;7.71,-1.13,;6.89,1.41,;3,-4.07,;1.53,-4.54,;.39,-3.51,;.71,-2,;-5.14,-.51,;-6.62,-.12,;-7.02,1.37,;-7.71,-1.2,;-7.31,-2.69,;-5.83,-3.09,;-4.74,-2,;-3.25,-2.4,)| Show InChI InChI=1S/C25H18Cl2N2O6/c1-33-25(12-34-13-25)23-21(22(28-35-23)20-16(26)5-3-6-17(20)27)24(32)29-11-10-15-14(8-9-19(30)31)4-2-7-18(15)29/h2-11H,12-13H2,1H3,(H,30,31)/b9-8+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278633
(US10040791, Example 95)Show SMILES OC(=O)\C=C\c1cccc2n(ccc12)C(=O)c1c(onc1-c1c(Cl)cc(Cl)cc1Cl)C1CN(C1)C(=O)C=C |(8.18,-1.74,;7.09,-.65,;7.49,.84,;5.61,-1.05,;5.21,-2.53,;3.72,-2.93,;3.4,-4.44,;1.93,-4.91,;.79,-3.88,;1.11,-2.38,;.2,-1.13,;1.11,.11,;2.57,-.36,;2.57,-1.9,;-1.34,-1.13,;-2.11,-2.46,;-2.11,.2,;-1.63,1.67,;-2.88,2.57,;-4.12,1.67,;-3.65,.2,;-4.91,-1.07,;-6.4,-.67,;-6.8,.82,;-7.49,-1.76,;-7.09,-3.24,;-8.18,-4.33,;-5.61,-3.64,;-4.52,-2.55,;-3.03,-2.95,;-.14,2.07,;1.19,1.3,;1.96,2.63,;.63,3.4,;3.45,3.03,;4.54,1.94,;3.85,4.52,;5.34,4.91,)| Show InChI InChI=1S/C27H18Cl3N3O5/c1-2-21(34)32-12-15(13-32)26-24(25(31-38-26)23-18(29)10-16(28)11-19(23)30)27(37)33-9-8-17-14(6-7-22(35)36)4-3-5-20(17)33/h2-11,15H,1,12-13H2,(H,35,36)/b7-6+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278569
( (2E)-3-(1-{[5-(2-Methoxypropan-2-yl)-3-(2,4,6-tri...)Show SMILES COC(C)(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.45,5.24,;.45,3.7,;-.89,2.93,;.45,2.16,;-.89,4.47,;-2.22,2.16,;-3.47,3.06,;-4.71,2.16,;-4.24,.69,;-2.7,.69,;-1.93,-.64,;-2.6,-1.81,;-.39,-.64,;.52,.6,;1.98,.13,;1.98,-1.41,;3.13,-2.44,;4.61,-2.04,;5.01,-.56,;6.5,-.16,;7.59,-1.25,;6.9,1.33,;2.81,-3.95,;1.34,-4.42,;.2,-3.39,;.52,-1.89,;-5.28,-1.24,;-4.51,-2.57,;-2.97,-2.57,;-5.28,-3.9,;-6.82,-3.9,;-7.59,-5.24,;-7.59,-2.57,;-6.82,-1.24,;-7.59,.1,)| Show InChI InChI=1S/C25H19Cl3N2O5/c1-25(2,34-3)23-21(22(29-35-23)20-16(27)11-14(26)12-17(20)28)24(33)30-10-9-15-13(7-8-19(31)32)5-4-6-18(15)30/h4-12H,1-3H3,(H,31,32)/b8-7+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278540
( (2E)-3-(3-Methyl-1-{[5-(3-methyloxetan-3-yl)-3-(2...)Show SMILES Cc1cn(C(=O)c2c(noc2C2(C)COC2)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.32,.91,;1.98,.14,;.52,.62,;-.39,-.63,;-1.93,-.63,;-2.57,-1.74,;-2.7,.7,;-4.24,.7,;-4.71,2.17,;-3.47,3.07,;-2.22,2.17,;-.89,2.94,;.45,2.17,;.2,4.03,;-.89,5.12,;-1.98,4.03,;-5.28,-1.12,;-6.82,-1.12,;-7.59,.22,;-7.59,-2.45,;-6.82,-3.78,;-7.59,-5.12,;-5.28,-3.78,;-4.51,-2.45,;-2.97,-2.45,;.52,-1.87,;.2,-3.38,;1.34,-4.41,;2.81,-3.94,;3.13,-2.43,;4.61,-2.03,;5.01,-.54,;6.5,-.14,;7.59,-1.23,;6.9,1.34,;1.98,-1.4,)| Show InChI InChI=1S/C26H19Cl3N2O5/c1-13-10-31(18-5-3-4-14(20(13)18)6-7-19(32)33)25(34)22-23(21-16(28)8-15(27)9-17(21)29)30-36-24(22)26(2)11-35-12-26/h3-10H,11-12H2,1-2H3,(H,32,33)/b7-6+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278541
( (2E)-3-(1-{[5-(3-Methoxyoxetan-3-yl)-3-(2,4,6-tri...)Show SMILES COC1(COC1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(1.78,2.94,;.45,2.17,;-.89,2.94,;.2,4.03,;-.89,5.12,;-1.98,4.03,;-2.22,2.17,;-3.47,3.07,;-4.71,2.17,;-4.24,.7,;-2.7,.7,;-1.93,-.63,;-2.57,-1.74,;-.39,-.63,;.52,.62,;1.98,.14,;1.98,-1.4,;3.13,-2.43,;4.61,-2.03,;5.01,-.54,;6.5,-.14,;7.59,-1.23,;6.9,1.34,;2.81,-3.94,;1.34,-4.41,;.2,-3.38,;.52,-1.87,;-5.28,-1.12,;-6.82,-1.12,;-7.59,.22,;-7.59,-2.45,;-6.82,-3.78,;-7.59,-5.12,;-5.28,-3.78,;-4.51,-2.45,;-2.97,-2.45,)| Show InChI InChI=1S/C25H17Cl3N2O6/c1-34-25(11-35-12-25)23-21(22(29-36-23)20-16(27)9-14(26)10-17(20)28)24(33)30-8-7-15-13(5-6-19(31)32)3-2-4-18(15)30/h2-10H,11-12H2,1H3,(H,31,32)/b6-5+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278628
((2E)-3-(1-{[5-(1-Aminocyclobutyl)-3-(2,4,6-trichlo...)Show SMILES Cc1cn(C(=O)c2c(noc2C2(N)CCC2)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(2.79,-12.89,;1.46,-13.66,;-.01,-13.18,;-.91,-14.43,;-2.45,-14.43,;-3.22,-15.76,;-3.22,-13.1,;-4.76,-13.1,;-5.24,-11.63,;-3.99,-10.73,;-2.75,-11.63,;-1.41,-10.86,;-1.01,-9.37,;-1.41,-12.4,;.13,-12.4,;.13,-10.86,;-6.27,-14.4,;-5.87,-15.89,;-4.38,-16.29,;-6.96,-16.98,;-8.44,-16.58,;-9.53,-17.67,;-8.84,-15.09,;-7.75,-14,;-8.15,-12.51,;-.01,-15.67,;-.33,-17.18,;.82,-18.21,;2.28,-17.74,;2.6,-16.23,;4.09,-15.83,;4.49,-14.34,;5.98,-13.94,;7.07,-15.03,;6.38,-12.46,;1.46,-15.2,)| Show InChI InChI=1S/C26H20Cl3N3O4/c1-13-12-32(18-5-2-4-14(20(13)18)6-7-19(33)34)25(35)22-23(21-16(28)10-15(27)11-17(21)29)31-36-24(22)26(30)8-3-9-26/h2,4-7,10-12H,3,8-9,30H2,1H3,(H,33,34)/b7-6+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278542
( (2E)-3-(1-{[5-(3-Methoxyoxetan-3-yl)-3-(2,4,6-tri...)Show SMILES COC1(COC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(1.78,2.94,;.45,2.17,;-.89,2.94,;.2,4.03,;-.89,5.12,;-1.98,4.03,;-2.22,2.17,;-3.47,3.07,;-4.71,2.17,;-4.24,.7,;-2.7,.7,;-1.93,-.63,;-2.57,-1.74,;-.39,-.63,;.52,.62,;1.98,.14,;3.32,.91,;1.98,-1.4,;3.13,-2.43,;4.61,-2.03,;5.01,-.54,;6.5,-.14,;7.59,-1.23,;6.9,1.34,;2.81,-3.94,;1.34,-4.41,;.2,-3.38,;.52,-1.87,;-5.28,-1.12,;-6.82,-1.12,;-7.59,.22,;-7.59,-2.45,;-6.82,-3.78,;-7.59,-5.12,;-5.28,-3.78,;-4.51,-2.45,;-2.97,-2.45,)| Show InChI InChI=1S/C26H19Cl3N2O6/c1-13-10-31(18-5-3-4-14(20(13)18)6-7-19(32)33)25(34)22-23(21-16(28)8-15(27)9-17(21)29)30-37-24(22)26(35-2)11-36-12-26/h3-10H,11-12H2,1-2H3,(H,32,33)/b7-6+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278546
( (2E)-[1-{[5-(3-Methyloxetan-3-yl)-3-(2,4,6-trichl...)Show SMILES CC1(COC1)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(Cl)cc(Cl)cc1Cl |(-.09,2.17,;-1.42,2.94,;-.33,4.03,;-1.42,5.12,;-2.51,4.03,;-2.75,2.17,;-4,3.07,;-5.24,2.17,;-4.77,.7,;-3.23,.7,;-2.46,-.63,;-3.1,-1.74,;-.92,-.63,;-.01,.62,;1.45,.14,;2.78,.91,;4.12,.14,;4.12,-1.4,;5.45,-2.17,;6.79,-1.4,;8.12,-2.17,;6.79,.14,;2.78,-2.17,;2.78,-3.71,;1.45,-4.48,;.12,-3.71,;-.01,-1.87,;1.45,-1.4,;-5.81,-1.12,;-7.35,-1.12,;-8.12,.22,;-8.12,-2.45,;-7.35,-3.78,;-8.12,-5.12,;-5.81,-3.78,;-5.04,-2.45,;-3.5,-2.45,)| Show InChI InChI=1S/C27H19Cl3N2O5/c1-27(11-36-12-27)25-23(24(31-37-25)22-17(29)8-15(28)9-18(22)30)26(35)32-10-14-6-5-13(7-20(33)34)16-3-2-4-19(32)21(14)16/h2-4,7-10H,5-6,11-12H2,1H3,(H,33,34)/b13-7+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278566
( (2E)-3-(1-{[3-(2,6-Dichloro-3-fluorophenyl)-5-(pr...)Show SMILES CC(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)ccc(F)c1Cl |(1.22,2.14,;-.12,2.91,;-.12,4.45,;-1.45,2.14,;-2.7,3.04,;-3.94,2.14,;-3.47,.67,;-1.93,.67,;-1.16,-.66,;-1.83,-1.83,;.38,-.66,;1.29,.58,;2.75,.11,;2.75,-1.43,;3.9,-2.46,;5.38,-2.06,;5.78,-.58,;7.27,-.18,;8.36,-1.27,;7.67,1.31,;3.58,-3.97,;2.11,-4.45,;.97,-3.42,;1.29,-1.91,;-4.51,-1.26,;-3.74,-2.59,;-2.2,-2.59,;-4.51,-3.93,;-6.05,-3.93,;-6.82,-2.59,;-8.36,-2.59,;-6.05,-1.26,;-6.82,.08,)| Show InChI InChI=1S/C24H17Cl2FN2O4/c1-12(2)23-20(22(28-33-23)19-15(25)7-8-16(27)21(19)26)24(32)29-11-10-14-13(6-9-18(30)31)4-3-5-17(14)29/h3-12H,1-2H3,(H,30,31)/b9-6+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278615
((2E)-3-(1-{[3-(2,6- Dichlorophenyl)-5-(2- methylox...)Show SMILES CC1(CCO1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(.55,1.35,;-.54,2.44,;.79,3.21,;.02,4.54,;-1.31,3.77,;-2.03,2.04,;-3.28,2.94,;-4.52,2.04,;-4.05,.57,;-2.51,.57,;-1.74,-.76,;-2.51,-2.09,;-.2,-.76,;.71,.49,;2.17,.01,;2.17,-1.53,;3.32,-2.56,;4.78,-2.08,;5.1,-.58,;6.57,-.1,;7.71,-1.13,;6.89,1.41,;3,-4.07,;1.53,-4.54,;.39,-3.51,;.71,-2,;-5.14,-.51,;-6.62,-.12,;-7.02,1.37,;-7.71,-1.2,;-7.31,-2.69,;-5.83,-3.09,;-4.74,-2,;-3.25,-2.4,)| Show InChI InChI=1S/C25H18Cl2N2O5/c1-25(11-13-33-25)23-21(22(28-34-23)20-16(26)5-3-6-17(20)27)24(32)29-12-10-15-14(8-9-19(30)31)4-2-7-18(15)29/h2-10,12H,11,13H2,1H3,(H,30,31)/b9-8+ | PDB
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| PC cid
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| US Patent
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278624
((2E)-[1-({5-[1- (Methylamino)cyclopropyl]-3- (2,4,...)Show SMILES CNC1(CC1)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(Cl)cc(Cl)cc1Cl |(1.12,4.47,;-.36,4.07,;-.76,2.58,;-.36,1.09,;.72,2.18,;-2.25,2.18,;-3.5,3.09,;-4.74,2.18,;-4.27,.72,;-2.73,.72,;-1.96,-.62,;-2.73,-1.95,;-.42,-.62,;.49,.63,;1.95,.15,;3.29,.92,;4.62,.15,;4.62,-1.39,;5.95,-2.16,;7.29,-1.39,;8.62,-2.16,;7.29,.15,;3.29,-2.16,;3.29,-3.7,;1.95,-4.47,;.62,-3.7,;.62,-2.16,;1.95,-1.39,;-5.36,-.37,;-6.84,.03,;-7.24,1.51,;-7.93,-1.06,;-7.53,-2.55,;-8.62,-3.64,;-6.05,-2.95,;-4.96,-1.86,;-3.47,-2.26,)| Show InChI InChI=1S/C27H20Cl3N3O4/c1-31-27(7-8-27)25-23(24(32-37-25)22-17(29)10-15(28)11-18(22)30)26(36)33-12-14-6-5-13(9-20(34)35)16-3-2-4-19(33)21(14)16/h2-4,9-12,31H,5-8H2,1H3,(H,34,35)/b13-9+ | PDB
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| PC cid
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| US Patent
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278587
((2E)-3-(1-{[3-(2,6-Dichloro-4- fluorophenyl)-5-(2-...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cc(F)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.9,1.01,;2.57,.24,;1.13,.79,;.16,-.41,;-1.38,-.41,;-2.15,-1.74,;-2.15,.93,;-3.69,.93,;-4.16,2.39,;-2.92,3.3,;-1.67,2.39,;-.18,2.79,;.91,1.7,;.22,4.28,;1.3,3.19,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,;1,-1.7,;.6,-3.19,;1.69,-4.28,;3.18,-3.88,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;2.49,-1.3,)| Show InChI InChI=1S/C25H18Cl2F2N2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(26)9-14(28)10-16(20)27/h4-11H,1-3H3,(H,32,33)/b8-7+ | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Chromatin remodeling regulator CECR2
(Homo sapiens (Human)) | BDBM50504160
(CHEMBL3133807 | US11773085, Compound B25)Show SMILES CCOC(=O)Nc1cc(nn2c(C)nnc12)-c1ccc(C)c(NS(C)(=O)=O)c1 Show InChI InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24) | PDB
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| PubMed
| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay |
Sci Adv 2: (2016)
BindingDB Entry DOI: 10.7270/Q24J0JPZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278539
((2E)-3-(1-{[5-(3-Methyloxetan-3-yl)-3-(2,4,6-trich...)Show SMILES CC1(COC1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(-1.71,-3.38,;-2.8,-2.29,;-1.46,-1.52,;-2.23,-.18,;-3.57,-.95,;-4.29,-2.69,;-5.53,-1.78,;-6.78,-2.69,;-6.3,-4.15,;-4.76,-4.15,;-3.99,-5.49,;-4.76,-6.82,;-2.45,-5.49,;-1.55,-4.24,;-.08,-4.72,;-.08,-6.26,;1.06,-7.29,;2.55,-6.89,;2.95,-5.4,;4.44,-5,;5.52,-6.09,;4.83,-3.51,;.74,-8.79,;-.72,-9.27,;-1.87,-8.24,;-1.55,-6.73,;-7.7,-5.46,;-7.3,-6.94,;-5.81,-7.34,;-8.39,-8.03,;-9.88,-7.63,;-10.96,-8.72,;-10.27,-6.15,;-9.18,-5.06,;-9.58,-3.57,)| Show InChI InChI=1S/C25H17Cl3N2O5/c1-25(11-34-12-25)23-21(22(29-35-23)20-16(27)9-14(26)10-17(20)28)24(33)30-8-7-15-13(5-6-19(31)32)3-2-4-18(15)30/h2-10H,11-12H2,1H3,(H,31,32)/b6-5+ | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278595
((2E)-3-(1-{[5-(1- Methoxycyclopropyl)-3-(2,4,6- tr...)Show SMILES COC1(CC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(2.39,2.1,;.91,1.7,;-.18,2.79,;.91,3.88,;-.58,4.28,;-1.67,2.39,;-2.92,3.3,;-4.16,2.39,;-3.69,.93,;-2.15,.93,;-1.38,-.41,;-2.15,-1.74,;.16,-.41,;1.13,.79,;2.57,.24,;3.9,1.01,;2.49,-1.3,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;3.18,-3.88,;1.69,-4.28,;.6,-3.19,;1,-1.7,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,)| Show InChI InChI=1S/C26H19Cl3N2O5/c1-13-12-31(18-5-3-4-14(20(13)18)6-7-19(32)33)25(34)22-23(21-16(28)10-15(27)11-17(21)29)30-36-24(22)26(35-2)8-9-26/h3-7,10-12H,8-9H2,1-2H3,(H,32,33)/b7-6+ | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278630
(US10040791, Example 92)Show SMILES CN(C)C1(CC1)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(Cl)cc(Cl)cc1Cl |(1.3,4.1,;-.19,3.7,;-1.28,4.79,;-.59,2.22,;-.19,.73,;.9,1.82,;-2.08,1.82,;-3.32,2.72,;-4.57,1.82,;-4.09,.35,;-2.55,.35,;-1.78,-.98,;-2.55,-2.31,;-.24,-.98,;.47,.23,;1.96,-.17,;3.29,.6,;4.63,-.17,;4.63,-1.71,;5.96,-2.48,;7.29,-1.71,;8.63,-2.48,;7.29,-.17,;3.29,-2.48,;3.29,-4.02,;1.96,-4.79,;.63,-4.02,;.63,-2.48,;1.96,-1.71,;-5.36,-.92,;-6.85,-.52,;-7.25,.97,;-7.94,-1.61,;-7.54,-3.09,;-8.63,-4.18,;-6.05,-3.49,;-4.96,-2.4,;-3.47,-2.8,)| Show InChI InChI=1S/C28H22Cl3N3O4/c1-33(2)28(8-9-28)26-24(25(32-38-26)23-18(30)11-16(29)12-19(23)31)27(37)34-13-15-7-6-14(10-21(35)36)17-4-3-5-20(34)22(15)17/h3-5,10-13H,6-9H2,1-2H3,(H,35,36)/b14-10+ | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278703
( (2E)-3-(1-Methyl-3-{[5-(1-methylcyclopropyl)-3-(2...)Show SMILES Cn1cc(C(=O)c2c(noc2C2(C)CC2)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.85,1.09,;2.52,.32,;1.05,.8,;.15,-.45,;-1.39,-.45,;-2.16,-1.78,;-2.16,.88,;-3.7,.88,;-4.18,2.35,;-2.93,3.25,;-1.69,2.35,;-.2,2.75,;.89,1.66,;.89,3.84,;-.6,4.23,;-4.79,-.21,;-4.39,-1.69,;-3.14,-2.03,;-5.48,-2.78,;-6.97,-2.38,;-8.06,-3.47,;-7.37,-.9,;-6.28,.19,;-6.68,1.68,;1.05,-1.7,;.73,-3.2,;1.88,-4.23,;3.34,-3.76,;3.66,-2.25,;5.13,-1.78,;5.45,-.27,;6.91,.21,;8.06,-.82,;7.23,1.71,;2.52,-1.22,)| Show InChI InChI=1S/C26H19Cl3N2O4/c1-26(8-9-26)25-21(22(30-35-25)20-17(28)10-14(27)11-18(20)29)24(34)16-12-31(2)23-13(6-7-19(32)33)4-3-5-15(16)23/h3-7,10-12H,8-9H2,1-2H3,(H,32,33)/b7-6+ | PDB
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UniChem
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278671
((2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(dimethylamin...)Show SMILES CN(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(-1.9,-10.02,;-2.99,-8.93,;-2.59,-7.44,;-4.47,-9.33,;-5.72,-8.42,;-6.96,-9.33,;-6.49,-10.79,;-4.95,-10.79,;-4.18,-12.12,;-4.95,-13.46,;-2.64,-12.12,;-1.73,-10.88,;-.27,-11.35,;-.27,-12.89,;.87,-13.93,;2.36,-13.53,;2.76,-12.04,;4.25,-11.64,;5.34,-12.73,;4.65,-10.15,;.55,-15.43,;-.91,-15.91,;-2.05,-14.88,;-1.73,-13.37,;-7.99,-12.1,;-7.59,-13.58,;-6.11,-13.98,;-8.68,-14.67,;-10.17,-14.27,;-10.57,-12.79,;-9.48,-11.7,;-9.88,-10.21,)| Show InChI InChI=1S/C23H17Cl2N3O4/c1-27(2)23-20(21(26-32-23)19-15(24)6-4-7-16(19)25)22(31)28-12-11-14-13(9-10-18(29)30)5-3-8-17(14)28/h3-12H,1-2H3,(H,29,30)/b10-9+ | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278565
( (2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(2-methoxypr...)Show SMILES COC(C)(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(.45,4.83,;.45,3.29,;-.89,2.52,;.45,1.75,;-.89,4.06,;-2.22,1.75,;-3.47,2.66,;-4.71,1.75,;-4.24,.29,;-2.7,.29,;-1.93,-1.05,;-2.6,-2.22,;-.39,-1.05,;.52,.2,;1.98,-.28,;1.98,-1.82,;3.13,-2.85,;4.61,-2.45,;5.01,-.96,;6.5,-.56,;7.59,-1.65,;6.9,.92,;2.81,-4.35,;1.34,-4.83,;.2,-3.8,;.52,-2.29,;-5.28,-1.64,;-4.51,-2.98,;-2.97,-2.98,;-5.28,-4.31,;-6.82,-4.31,;-7.59,-2.98,;-6.82,-1.64,;-7.59,-.31,)| Show InChI InChI=1S/C25H20Cl2N2O5/c1-25(2,33-3)23-21(22(28-34-23)20-16(26)7-5-8-17(20)27)24(32)29-13-12-15-14(10-11-19(30)31)6-4-9-18(15)29/h4-13H,1-3H3,(H,30,31)/b11-10+ | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278543
( (2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(3-ethyloxet...)Show SMILES CCC1(COC1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(1.78,2.59,;.45,1.82,;-.89,2.59,;.2,3.68,;-.89,4.76,;-1.98,3.68,;-2.22,1.82,;-3.47,2.72,;-4.71,1.82,;-4.24,.35,;-2.7,.35,;-1.93,-.98,;-2.57,-2.09,;-.39,-.98,;.52,.26,;1.98,-.21,;1.98,-1.75,;3.13,-2.78,;4.61,-2.38,;5.01,-.9,;6.5,-.5,;7.59,-1.59,;6.9,.99,;2.81,-4.29,;1.34,-4.76,;.2,-3.73,;.52,-2.23,;-5.28,-1.47,;-6.82,-1.47,;-7.59,-.14,;-7.59,-2.8,;-6.82,-4.14,;-5.28,-4.14,;-4.51,-2.8,;-2.97,-2.8,)| Show InChI InChI=1S/C26H20Cl2N2O5/c1-2-26(13-34-14-26)24-22(23(29-35-24)21-17(27)6-4-7-18(21)28)25(33)30-12-11-16-15(9-10-20(31)32)5-3-8-19(16)30/h3-12H,2,13-14H2,1H3,(H,31,32)/b10-9+ | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278545
( (2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(2-hydroxypr...)Show SMILES CC(C)(O)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(.2,4.22,;-.89,3.13,;-1.98,4.22,;.45,2.36,;-2.22,2.36,;-3.47,3.27,;-4.71,2.36,;-4.24,.9,;-2.7,.9,;-1.93,-.44,;-2.57,-1.55,;-.39,-.44,;.52,.81,;1.98,.33,;1.98,-1.21,;3.13,-2.24,;4.61,-1.84,;5.01,-.35,;6.5,.05,;7.59,-1.04,;6.9,1.53,;2.81,-3.74,;1.34,-4.22,;.2,-3.19,;.52,-1.68,;-5.28,-.92,;-6.82,-.92,;-7.59,.41,;-7.59,-2.26,;-6.82,-3.59,;-5.28,-3.59,;-4.51,-2.26,;-2.97,-2.26,)| Show InChI InChI=1S/C24H18Cl2N2O5/c1-24(2,32)22-20(21(27-33-22)19-15(25)6-4-7-16(19)26)23(31)28-12-11-14-13(9-10-18(29)30)5-3-8-17(14)28/h3-12,32H,1-2H3,(H,29,30)/b10-9+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278588
((2E)-3-(7-Fluoro-1-{[5-(2- fluoropropan-2-yl)-3-(2...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cc(Cl)cc2Cl)c2c(F)ccc(\C=C\C(O)=O)c12 |(3.9,1.01,;2.57,.24,;1.13,.79,;.16,-.41,;-1.38,-.41,;-2.15,-1.74,;-2.15,.93,;-3.69,.93,;-4.16,2.39,;-2.92,3.3,;-1.67,2.39,;-.18,2.79,;.91,1.7,;.22,4.28,;1.3,3.19,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,;1,-1.7,;.6,-3.19,;-.88,-3.59,;1.69,-4.28,;3.18,-3.88,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;2.49,-1.3,)| Show InChI InChI=1S/C25H17Cl3F2N2O4/c1-11-10-32(22-16(29)6-4-12(18(11)22)5-7-17(33)34)24(35)20-21(31-36-23(20)25(2,3)30)19-14(27)8-13(26)9-15(19)28/h4-10H,1-3H3,(H,33,34)/b7-5+ | PDB
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GoogleScholar
AffyNet
| PC cid
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UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278613
((2E)-3-(1-{[3-(2,6- Dichlorophenyl)-5-(3- methylox...)Show SMILES CC1(COC1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(.55,1.35,;-.54,2.44,;.79,3.21,;.02,4.54,;-1.31,3.77,;-2.03,2.04,;-3.28,2.94,;-4.52,2.04,;-4.05,.57,;-2.51,.57,;-1.74,-.76,;-2.51,-2.09,;-.2,-.76,;.71,.49,;2.17,.01,;2.17,-1.53,;3.32,-2.56,;4.78,-2.08,;5.1,-.58,;6.57,-.1,;7.71,-1.13,;6.89,1.41,;3,-4.07,;1.53,-4.54,;.39,-3.51,;.71,-2,;-5.14,-.51,;-6.62,-.12,;-7.02,1.37,;-7.71,-1.2,;-7.31,-2.69,;-5.83,-3.09,;-4.74,-2,;-3.25,-2.4,)| Show InChI InChI=1S/C25H18Cl2N2O5/c1-25(12-33-13-25)23-21(22(28-34-23)20-16(26)5-3-6-17(20)27)24(32)29-11-10-15-14(8-9-19(30)31)4-2-7-18(15)29/h2-11H,12-13H2,1H3,(H,30,31)/b9-8+ | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278621
((2E)-3-(3-Methyl-1-{[5-[1-(methylamino)cyclobutyl]...)Show SMILES CNC1(CCC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(-3.51,-3.31,;-2.42,-4.4,;-2.82,-5.89,;-2.82,-7.43,;-1.28,-7.43,;-1.28,-5.89,;-4.31,-6.28,;-5.56,-5.38,;-6.8,-6.28,;-6.33,-7.75,;-4.79,-7.75,;-4.02,-9.08,;-4.79,-10.42,;-2.48,-9.08,;-1.57,-7.84,;-.11,-8.31,;1.43,-7.42,;-.11,-9.85,;1.04,-10.88,;2.53,-10.48,;2.92,-9,;4.41,-8.6,;5.5,-9.69,;4.81,-7.11,;.72,-12.39,;-.75,-12.87,;-1.89,-11.83,;-1.57,-10.33,;-7.72,-9.05,;-7.32,-10.54,;-5.84,-10.94,;-8.41,-11.63,;-9.9,-11.23,;-10.99,-12.32,;-10.3,-9.74,;-9.21,-8.66,;-9.61,-7.17,)| Show InChI InChI=1S/C27H22Cl3N3O4/c1-14-13-33(19-6-3-5-15(21(14)19)7-8-20(34)35)26(36)23-24(22-17(29)11-16(28)12-18(22)30)32-37-25(23)27(31-2)9-4-10-27/h3,5-8,11-13,31H,4,9-10H2,1-2H3,(H,34,35)/b8-7+ | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278697
( (2E)-3-[1-({5-[(5R)7-Acryloyl-5-methyl-4,7-diazas...)Show SMILES C[C@@H]1CN(CC2(CC2)N1c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl)C(=O)C=C |r,wU:1.0,(-.54,-.23,;.55,.86,;2.03,1.26,;2.43,2.75,;1.34,3.83,;-.14,3.44,;-.14,4.98,;-1.48,4.21,;-.54,1.95,;-2.03,1.55,;-3.28,2.46,;-4.52,1.55,;-4.05,.09,;-2.51,.09,;-1.74,-1.25,;-2.51,-2.58,;-.2,-1.25,;.71,-0,;2.17,-.48,;2.17,-2.02,;3.32,-3.05,;4.78,-2.57,;5.1,-1.07,;6.57,-.59,;7.71,-1.62,;6.89,.92,;3,-4.55,;1.53,-5.03,;.39,-4,;.71,-2.49,;-5.14,-1,;-4.74,-2.49,;-3.48,-2.83,;-5.83,-3.58,;-7.31,-3.18,;-7.71,-1.69,;-6.62,-.6,;-7.02,.88,;3.92,3.14,;5.01,2.06,;4.32,4.63,;5.81,5.03,)| Show InChI InChI=1S/C31H26Cl2N4O5/c1-3-24(38)35-16-18(2)37(31(17-35)13-14-31)30-27(28(34-42-30)26-21(32)7-5-8-22(26)33)29(41)36-15-12-20-19(10-11-25(39)40)6-4-9-23(20)36/h3-12,15,18H,1,13-14,16-17H2,2H3,(H,39,40)/b11-10+/t18-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278702
((2E)-3-(3-[5-tert-Butyl-3-(2,4,6-trichlorophenyl)-...)Show SMILES Cn1cc(C(=O)c2c(noc2C(C)(C)C)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(1.31,-15.32,;-.03,-16.09,;-1.49,-15.62,;-2.4,-16.86,;-3.94,-16.86,;-4.71,-18.2,;-4.71,-15.53,;-6.25,-15.53,;-6.72,-14.06,;-5.48,-13.16,;-4.23,-14.06,;-2.74,-13.67,;-1.65,-14.75,;-2.34,-12.18,;-1.26,-13.27,;-7.75,-16.83,;-7.35,-18.32,;-5.86,-18.72,;-8.44,-19.41,;-9.93,-19.01,;-11.02,-20.1,;-10.33,-17.52,;-9.24,-16.44,;-9.64,-14.95,;-1.49,-18.11,;-1.81,-19.61,;-.67,-20.64,;.8,-20.17,;1.12,-18.66,;2.61,-18.26,;3,-16.78,;4.49,-16.38,;5.58,-17.47,;4.89,-14.89,;-.03,-17.63,)| Show InChI InChI=1S/C26H21Cl3N2O4/c1-26(2,3)25-21(22(30-35-25)20-17(28)10-14(27)11-18(20)29)24(34)16-12-31(4)23-13(8-9-19(32)33)6-5-7-15(16)23/h5-12H,1-4H3,(H,32,33)/b9-8+ | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278553
( (2E)-[1-{[3-(2,4-Dichloro-6-fluorophenyl)-5-(1-me...)Show SMILES COC1(CCC1)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(F)cc(Cl)cc1Cl |(1.25,2.94,;-.09,2.17,;-1.42,2.94,;-.33,4.03,;-1.42,5.12,;-2.51,4.03,;-2.75,2.17,;-4,3.07,;-5.24,2.17,;-4.77,.7,;-3.23,.7,;-2.46,-.63,;-3.1,-1.74,;-.92,-.63,;-.01,.62,;1.45,.14,;2.78,.91,;4.12,.14,;4.12,-1.4,;5.45,-2.17,;6.79,-1.4,;8.12,-2.17,;6.79,.14,;2.78,-2.17,;2.78,-3.71,;1.45,-4.48,;.12,-3.71,;-.01,-1.87,;1.45,-1.4,;-5.81,-1.12,;-5.04,-2.45,;-3.5,-2.45,;-5.81,-3.78,;-7.35,-3.78,;-8.12,-5.12,;-8.12,-2.45,;-7.35,-1.12,;-8.12,.22,)| Show InChI InChI=1S/C28H21Cl2FN2O5/c1-37-28(8-3-9-28)26-24(25(32-38-26)23-18(30)11-16(29)12-19(23)31)27(36)33-13-15-7-6-14(10-21(34)35)17-4-2-5-20(33)22(15)17/h2,4-5,10-13H,3,6-9H2,1H3,(H,34,35)/b14-10+ | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278559
((2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trich...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(1.55,2.14,;.01,1.25,;-1.45,1.72,;-2.36,.48,;-3.9,.48,;-4.67,-.86,;-4.67,1.81,;-6.21,1.81,;-6.68,3.28,;-5.44,4.18,;-4.19,3.28,;-2.71,3.67,;-1.62,2.59,;-2.31,5.16,;-1.22,4.07,;-7.6,.51,;-7.21,-.98,;-5.72,-1.38,;-8.29,-2.07,;-9.78,-1.67,;-10.87,-2.76,;-10.18,-.18,;-9.09,.9,;-9.49,2.39,;-1.45,-.77,;-1.77,-2.28,;-.63,-3.31,;.84,-2.83,;1.16,-1.32,;2.64,-.92,;3.04,.56,;4.53,.96,;5.62,-.13,;4.93,2.45,;.01,-.29,)| Show InChI InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+ | PDB
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| PDB
US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278568
( (2E)-3-(1-{[3-(2,6-Dichloro-3-fluorophenyl)-5-(pr...)Show SMILES CC(C)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)ccc(F)c1Cl |(1.22,2.14,;-.12,2.91,;-.12,4.45,;-1.45,2.14,;-2.7,3.04,;-3.94,2.14,;-3.47,.67,;-1.93,.67,;-1.16,-.66,;-1.83,-1.83,;.38,-.66,;1.29,.58,;2.75,.11,;4.09,.88,;2.75,-1.43,;3.9,-2.46,;5.38,-2.06,;5.78,-.58,;7.27,-.18,;8.36,-1.27,;7.67,1.31,;3.58,-3.97,;2.11,-4.45,;.97,-3.42,;1.29,-1.91,;-4.51,-1.26,;-3.74,-2.59,;-2.2,-2.59,;-4.51,-3.93,;-6.05,-3.93,;-6.82,-2.59,;-8.36,-2.59,;-6.05,-1.26,;-6.82,.08,)| Show InChI InChI=1S/C25H19Cl2FN2O4/c1-12(2)24-21(23(29-34-24)20-15(26)8-9-16(28)22(20)27)25(33)30-11-13(3)19-14(7-10-18(31)32)5-4-6-17(19)30/h4-12H,1-3H3,(H,31,32)/b10-7+ | PDB
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278577
( (2E)-3-(1-{[3-(2-Bromo-6-chlorophenyl)-5-(tert-bu...)Show SMILES CC(C)(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Br |(.45,2.14,;-.89,2.91,;-.89,4.45,;.45,3.68,;-2.22,2.14,;-3.47,3.04,;-4.71,2.14,;-4.24,.67,;-2.7,.67,;-1.93,-.66,;-2.6,-1.83,;-.39,-.66,;.52,.58,;1.98,.11,;1.98,-1.43,;3.13,-2.46,;4.61,-2.06,;5.01,-.58,;6.5,-.18,;7.59,-1.27,;6.9,1.31,;2.81,-3.97,;1.34,-4.45,;.2,-3.42,;.52,-1.91,;-5.28,-1.26,;-4.51,-2.59,;-2.97,-2.59,;-5.28,-3.93,;-6.82,-3.93,;-7.59,-2.59,;-6.82,-1.26,;-7.59,.08,)| Show InChI InChI=1S/C25H20BrClN2O4/c1-25(2,3)23-21(22(28-33-23)20-16(26)7-5-8-17(20)27)24(32)29-13-12-15-14(10-11-19(30)31)6-4-9-18(15)29/h4-13H,1-3H3,(H,30,31)/b11-10+ | PDB
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278631
((2E)-3-(1-{[5-(1-Cyanocyclobutyl)-3-(2,4,6-trichlo...)Show SMILES Cc1cn(C(=O)c2c(noc2C2(CCC2)C#N)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(.39,23.9,;-.94,23.13,;-2.41,23.61,;-3.31,22.36,;-4.85,22.36,;-5.62,21.03,;-5.62,23.7,;-7.16,23.7,;-7.64,25.16,;-6.39,26.07,;-5.15,25.16,;-3.81,25.93,;-3.81,24.39,;-2.27,24.39,;-2.27,25.93,;-3.42,27.42,;-3.02,28.91,;-8.67,22.39,;-8.27,20.9,;-6.78,20.51,;-9.36,19.82,;-10.85,20.21,;-11.93,19.12,;-11.24,21.7,;-10.15,22.79,;-10.55,24.28,;-2.41,21.12,;-2.73,19.61,;-1.58,18.58,;-.12,19.06,;.2,20.56,;1.69,20.96,;2.09,22.45,;3.57,22.85,;4.66,21.76,;3.97,24.33,;-.94,21.59,)| Show InChI InChI=1S/C27H18Cl3N3O4/c1-14-12-33(19-5-2-4-15(21(14)19)6-7-20(34)35)26(36)23-24(22-17(29)10-16(28)11-18(22)30)32-37-25(23)27(13-31)8-3-9-27/h2,4-7,10-12H,3,8-9H2,1H3,(H,34,35)/b7-6+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278676
( (2E)-3-(1-{[5-(Dimethylamino)-3-(2,4,6-trichlorop...)Show SMILES CN(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.2,4.23,;-.2,2.75,;.89,1.66,;-1.69,2.35,;-2.93,3.25,;-4.18,2.35,;-3.7,.88,;-2.16,.88,;-1.39,-.45,;-2.16,-1.78,;.15,-.45,;1.05,.8,;2.52,.32,;2.52,-1.22,;3.66,-2.25,;5.13,-1.78,;5.45,-.27,;6.91,.21,;8.06,-.82,;7.23,1.71,;3.34,-3.76,;1.88,-4.23,;.73,-3.2,;1.05,-1.7,;-4.79,-.21,;-4.39,-1.69,;-3.14,-2.03,;-5.48,-2.78,;-6.97,-2.38,;-8.06,-3.47,;-7.37,-.9,;-6.28,.19,;-6.68,1.68,)| Show InChI InChI=1S/C23H16Cl3N3O4/c1-28(2)23-20(21(27-33-23)19-15(25)10-13(24)11-16(19)26)22(32)29-9-8-14-12(6-7-18(30)31)4-3-5-17(14)29/h3-11H,1-2H3,(H,30,31)/b7-6+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278549
( (2E)-3-(1-{[3-(3,5-Dichloropyridin-2-yl)-5-(2-flu...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cncc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.32,.88,;1.98,.11,;.52,.58,;-.39,-.66,;-1.93,-.66,;-2.57,-1.77,;-2.7,.67,;-4.24,.67,;-4.71,2.14,;-3.47,3.04,;-2.22,2.14,;-.89,2.91,;-.89,4.45,;.45,2.14,;.45,3.68,;-5.28,-1.15,;-6.82,-1.15,;-7.59,.18,;-7.59,-2.48,;-6.82,-3.82,;-5.28,-3.82,;-4.51,-2.48,;-2.97,-2.48,;.52,-1.91,;.2,-3.42,;1.34,-4.45,;2.81,-3.97,;3.13,-2.46,;4.61,-2.06,;5.01,-.58,;6.5,-.18,;7.59,-1.27,;6.9,1.31,;1.98,-1.43,)| Show InChI InChI=1S/C24H18Cl2FN3O4/c1-12-11-30(16-6-4-5-13(18(12)16)7-8-17(31)32)23(33)20-21(29-34-22(20)24(2,3)27)19-14(25)9-28-10-15(19)26/h4-11H,1-3H3,(H,31,32)/b8-7+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278574
( (2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-tric...)Show SMILES CC(C)(F)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.45,2.54,;-.89,3.31,;-.89,4.85,;.45,4.08,;-2.22,2.54,;-3.47,3.45,;-4.71,2.54,;-4.24,1.08,;-2.7,1.08,;-1.93,-.26,;-2.6,-1.42,;-.39,-.26,;.52,.99,;1.98,.51,;1.98,-1.03,;3.13,-2.06,;4.61,-1.66,;5.01,-.17,;6.5,.23,;7.59,-.86,;6.9,1.72,;2.81,-3.56,;1.34,-4.04,;.2,-3.01,;.52,-1.5,;-5.28,-.85,;-4.51,-2.19,;-2.97,-2.19,;-5.28,-3.52,;-6.82,-3.52,;-7.59,-4.85,;-7.59,-2.19,;-6.82,-.85,;-7.59,.48,)| Show InChI InChI=1S/C24H16Cl3FN2O4/c1-24(2,28)22-20(21(29-34-22)19-15(26)10-13(25)11-16(19)27)23(33)30-9-8-14-12(6-7-18(31)32)4-3-5-17(14)30/h3-11H,1-2H3,(H,31,32)/b7-6+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278575
( (2E)-3-(1-{[5-(1-Methylcyclopropyl)-3-(2,4,6-tric...)Show SMILES CC1(CC1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.45,2.65,;-.89,3.42,;-.12,4.75,;-1.66,4.75,;-2.22,2.65,;-3.47,3.55,;-4.71,2.65,;-4.24,1.18,;-2.7,1.18,;-1.93,-.15,;-2.6,-1.32,;-.39,-.15,;.52,1.09,;1.98,.62,;1.98,-.92,;3.13,-1.95,;4.61,-1.55,;5.01,-.07,;6.5,.33,;7.59,-.76,;6.9,1.82,;2.81,-3.46,;1.34,-3.94,;.2,-2.9,;.52,-1.4,;-5.28,-.75,;-4.51,-2.08,;-2.97,-2.08,;-5.28,-3.42,;-6.82,-3.42,;-7.59,-4.75,;-7.59,-2.08,;-6.82,-.75,;-7.59,.59,)| Show InChI InChI=1S/C25H17Cl3N2O4/c1-25(8-9-25)23-21(22(29-34-23)20-16(27)11-14(26)12-17(20)28)24(33)30-10-7-15-13(5-6-19(31)32)3-2-4-18(15)30/h2-7,10-12H,8-9H2,1H3,(H,31,32)/b6-5+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278583
( (2E)-3-(3-Fluoro-1-{[5-(2-fluoropropan-2-yl)-3-(2...)Show SMILES CC(C)(F)c1onc(c1C(=O)n1cc(F)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.45,2.54,;-.89,3.31,;-.89,4.85,;.45,4.08,;-2.22,2.54,;-3.47,3.45,;-4.71,2.54,;-4.24,1.08,;-2.7,1.08,;-1.93,-.26,;-2.6,-1.42,;-.39,-.26,;.52,.99,;1.98,.51,;3.32,1.28,;1.98,-1.03,;3.13,-2.06,;4.61,-1.66,;5.01,-.17,;6.5,.23,;7.59,-.86,;6.9,1.72,;2.81,-3.56,;1.34,-4.04,;.2,-3.01,;.52,-1.5,;-5.28,-.85,;-4.51,-2.19,;-2.97,-2.19,;-5.28,-3.52,;-6.82,-3.52,;-7.59,-4.85,;-7.59,-2.19,;-6.82,-.85,;-7.59,.48,)| Show InChI InChI=1S/C24H15Cl3F2N2O4/c1-24(2,29)22-20(21(30-35-22)19-13(26)8-12(25)9-14(19)27)23(34)31-10-15(28)18-11(6-7-17(32)33)4-3-5-16(18)31/h3-10H,1-2H3,(H,32,33)/b7-6+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278585
((2E)-3-(1-{[3-(2,4-Dichloro-6- fluorophenyl)-5-(2-...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(F)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.9,1.01,;2.57,.24,;1.13,.79,;.16,-.41,;-1.38,-.41,;-2.15,-1.74,;-2.15,.93,;-3.69,.93,;-4.16,2.39,;-2.92,3.3,;-1.67,2.39,;-.18,2.79,;.91,1.7,;.22,4.28,;1.3,3.19,;-4.77,-.16,;-4.38,-1.65,;-2.89,-2.05,;-5.47,-2.74,;-6.95,-2.34,;-8.04,-3.43,;-7.35,-.85,;-6.26,.24,;-6.66,1.72,;1,-1.7,;.6,-3.19,;1.69,-4.28,;3.18,-3.88,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;2.49,-1.3,)| Show InChI InChI=1S/C25H18Cl2F2N2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+ | PDB
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278620
((2E)-3-(1-{[5-[1- (Dimethylamino)cyclopropyl]- 3-(...)Show SMILES CN(C)C1(CC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(-.89,4.78,;.2,3.69,;1.69,4.09,;-.2,2.2,;.2,.71,;1.29,1.8,;-1.69,1.8,;-2.93,2.71,;-4.18,1.8,;-3.7,.34,;-2.16,.34,;-1.39,-1,;-2.16,-2.33,;.15,-1,;1.05,.25,;2.52,-.23,;3.85,.54,;2.52,-1.77,;3.66,-2.8,;5.13,-2.32,;5.45,-.81,;6.91,-.34,;8.06,-1.37,;7.23,1.17,;3.34,-4.3,;1.88,-4.78,;.73,-3.75,;1.05,-2.24,;-4.79,-.75,;-6.28,-.35,;-6.68,1.14,;-7.37,-1.44,;-6.97,-2.93,;-8.06,-4.02,;-5.48,-3.33,;-4.39,-2.24,;-2.9,-2.64,)| Show InChI InChI=1S/C27H22Cl3N3O4/c1-14-13-33(19-6-4-5-15(21(14)19)7-8-20(34)35)26(36)23-24(22-17(29)11-16(28)12-18(22)30)31-37-25(23)27(9-10-27)32(2)3/h4-8,11-13H,9-10H2,1-3H3,(H,34,35)/b8-7+ | PDB
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GoogleScholar
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278567
( (2E)-3-(1-{[5-(Propan-2-yl)-3-(2,4,6-trichlorophe...)Show SMILES CC(C)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.45,2.54,;-.89,3.31,;-.89,4.85,;-2.22,2.54,;-3.47,3.45,;-4.71,2.54,;-4.24,1.08,;-2.7,1.08,;-1.93,-.26,;-2.6,-1.42,;-.39,-.26,;.52,.99,;1.98,.51,;3.32,1.28,;1.98,-1.03,;3.13,-2.06,;4.61,-1.66,;5.01,-.17,;6.5,.23,;7.59,-.86,;6.9,1.72,;2.81,-3.56,;1.34,-4.04,;.2,-3.01,;.52,-1.5,;-5.28,-.85,;-4.51,-2.19,;-2.97,-2.19,;-5.28,-3.52,;-6.82,-3.52,;-7.59,-4.85,;-7.59,-2.19,;-6.82,-.85,;-7.59,.48,)| Show InChI InChI=1S/C25H19Cl3N2O4/c1-12(2)24-22(23(29-34-24)21-16(27)9-15(26)10-17(21)28)25(33)30-11-13(3)20-14(7-8-19(31)32)5-4-6-18(20)30/h4-12H,1-3H3,(H,31,32)/b8-7+ | PDB
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278604
((2E)-3-(3-Chloro-1-{[5-(2- fluoropropan-2-yl)-3-(2...)Show SMILES CC(C)(F)c1onc(c1C(=O)n1cc(Cl)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.91,1.7,;-.18,2.79,;.22,4.28,;1.3,3.19,;-1.67,2.39,;-2.92,3.3,;-4.16,2.39,;-3.69,.93,;-2.15,.93,;-1.38,-.41,;-2.15,-1.74,;.16,-.41,;1.13,.79,;2.57,.24,;3.9,1.01,;2.49,-1.3,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;3.18,-3.88,;1.69,-4.28,;.6,-3.19,;1,-1.7,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,)| Show InChI InChI=1S/C24H15Cl4FN2O4/c1-24(2,29)22-20(21(30-35-22)19-13(26)8-12(25)9-14(19)27)23(34)31-10-15(28)18-11(6-7-17(32)33)4-3-5-16(18)31/h3-10H,1-2H3,(H,32,33)/b7-6+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278552
( (2E)-3-(1-{[3-(2,4-Dichloro-6-fluorophenyl)-5-(1-...)Show SMILES COC1(CCC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(F)cc(Cl)cc1Cl |(1.78,2.94,;.45,2.17,;-.89,2.94,;.2,4.03,;-.89,5.12,;-1.98,4.03,;-2.22,2.17,;-3.47,3.07,;-4.71,2.17,;-4.24,.7,;-2.7,.7,;-1.93,-.63,;-2.57,-1.74,;-.39,-.63,;.52,.62,;1.98,.14,;3.32,.91,;1.98,-1.4,;3.13,-2.43,;4.61,-2.03,;5.01,-.54,;6.5,-.14,;7.59,-1.23,;6.9,1.34,;2.81,-3.94,;1.34,-4.41,;.2,-3.38,;.52,-1.87,;-5.28,-1.12,;-4.51,-2.45,;-2.97,-2.45,;-5.28,-3.78,;-6.82,-3.78,;-7.59,-5.12,;-7.59,-2.45,;-6.82,-1.12,;-7.59,.22,)| Show InChI InChI=1S/C27H21Cl2FN2O5/c1-14-13-32(19-6-3-5-15(21(14)19)7-8-20(33)34)26(35)23-24(22-17(29)11-16(28)12-18(22)30)31-37-25(23)27(36-2)9-4-10-27/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,33,34)/b8-7+ | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278593
((2E)-3-(1-{[3-(4-Chloro-2,6- dimethylphenyl)-5-(2-...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(C)cc(Cl)cc2C)c2cccc(\C=C\C(O)=O)c12 |(3.9,1.01,;2.57,.24,;1.13,.79,;.16,-.41,;-1.38,-.41,;-2.15,-1.74,;-2.15,.93,;-3.69,.93,;-4.16,2.39,;-2.92,3.3,;-1.67,2.39,;-.18,2.79,;.91,1.7,;.22,4.28,;1.3,3.19,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,;1,-1.7,;.6,-3.19,;1.69,-4.28,;3.18,-3.88,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;2.49,-1.3,)| Show InChI InChI=1S/C27H24ClFN2O4/c1-14-11-18(28)12-15(2)21(14)24-23(25(35-30-24)27(4,5)29)26(34)31-13-16(3)22-17(9-10-20(32)33)7-6-8-19(22)31/h6-13H,1-5H3,(H,32,33)/b10-9+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278623
((2E)-[1-({5-[2- (Methylamino)propan-2-yl]-3- (2,4,...)Show SMILES CNC(C)(C)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(Cl)cc(Cl)cc1Cl |(1.12,4.47,;.72,2.98,;-.76,2.58,;.33,1.49,;-.36,4.07,;-2.25,2.18,;-3.5,3.09,;-4.74,2.18,;-4.27,.72,;-2.73,.72,;-1.96,-.62,;-2.73,-1.95,;-.42,-.62,;.49,.63,;1.95,.15,;3.29,.92,;4.62,.15,;4.62,-1.39,;5.95,-2.16,;7.29,-1.39,;8.62,-2.16,;7.29,.15,;3.29,-2.16,;3.29,-3.7,;1.95,-4.47,;.62,-3.7,;.62,-2.16,;1.95,-1.39,;-5.36,-.37,;-6.84,.03,;-7.24,1.51,;-7.93,-1.06,;-7.53,-2.55,;-8.62,-3.64,;-6.05,-2.95,;-4.96,-1.86,;-3.47,-2.26,)| Show InChI InChI=1S/C27H22Cl3N3O4/c1-27(2,31-3)25-23(24(32-37-25)22-17(29)10-15(28)11-18(22)30)26(36)33-12-14-8-7-13(9-20(34)35)16-5-4-6-19(33)21(14)16/h4-6,9-12,31H,7-8H2,1-3H3,(H,34,35)/b13-9+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278673
( (2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(pyrrolidin-...)Show SMILES OC(=O)\C=C\c1cccc2n(ccc12)C(=O)c1c(onc1-c1c(Cl)cccc1Cl)N1CCCC1 |(7.71,-1,;6.57,.03,;6.89,1.54,;5.1,-.44,;4.78,-1.95,;3.32,-2.43,;3,-3.93,;1.53,-4.41,;.39,-3.38,;.71,-1.87,;-.2,-.63,;.71,.62,;2.17,.14,;2.17,-1.4,;-1.74,-.63,;-2.51,-1.96,;-2.51,.71,;-2.03,2.17,;-3.28,3.08,;-4.52,2.17,;-4.05,.71,;-5.14,-.38,;-4.74,-1.87,;-3.48,-2.2,;-5.83,-2.96,;-7.31,-2.56,;-7.71,-1.07,;-6.62,.02,;-7.02,1.51,;-.7,2.94,;-.22,4.41,;1.32,4.41,;1.79,2.94,;.55,2.04,)| Show InChI InChI=1S/C25H19Cl2N3O4/c26-17-6-4-7-18(27)21(17)23-22(25(34-28-23)29-12-1-2-13-29)24(33)30-14-11-16-15(9-10-20(31)32)5-3-8-19(16)30/h3-11,14H,1-2,12-13H2,(H,31,32)/b10-9+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278594
((2E)-3-(1-{[3-(2,6-Dichloro-4- methylphenyl)-5-(2-...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cc(C)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.9,1.01,;2.57,.24,;1.13,.79,;.16,-.41,;-1.38,-.41,;-2.15,-1.74,;-2.15,.93,;-3.69,.93,;-4.16,2.39,;-2.92,3.3,;-1.67,2.39,;-.18,2.79,;.91,1.7,;.22,4.28,;1.3,3.19,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,;1,-1.7,;.6,-3.19,;1.69,-4.28,;3.18,-3.88,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;2.49,-1.3,)| Show InChI InChI=1S/C26H21Cl2FN2O4/c1-13-10-16(27)21(17(28)11-13)23-22(24(35-30-23)26(3,4)29)25(34)31-12-14(2)20-15(8-9-19(32)33)6-5-7-18(20)31/h5-12H,1-4H3,(H,32,33)/b9-8+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278554
( (2E)-[1-{[3-(2,4-Dichloro-6-fluorophenyl)-5-(2-fl...)Show SMILES CC(C)(F)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(F)cc(Cl)cc1Cl |(-.09,2.49,;-1.42,3.26,;-1.42,4.8,;-.09,4.03,;-2.75,2.49,;-4,3.39,;-5.24,2.49,;-4.77,1.02,;-3.23,1.02,;-2.46,-.31,;-3.1,-1.42,;-.92,-.31,;-.01,.94,;1.45,.46,;2.78,1.23,;4.12,.46,;4.12,-1.08,;5.45,-1.85,;6.79,-1.08,;8.12,-1.85,;6.79,.46,;2.78,-1.85,;2.78,-3.39,;1.45,-4.16,;.12,-3.39,;-.01,-1.56,;1.45,-1.08,;-5.81,-.8,;-5.04,-2.13,;-3.5,-2.13,;-5.81,-3.46,;-7.35,-3.46,;-8.12,-4.8,;-8.12,-2.13,;-7.35,-.8,;-8.12,.54,)| Show InChI InChI=1S/C26H18Cl2F2N2O4/c1-26(2,30)24-22(23(31-36-24)21-16(28)9-14(27)10-17(21)29)25(35)32-11-13-7-6-12(8-19(33)34)15-4-3-5-18(32)20(13)15/h3-5,8-11H,6-7H2,1-2H3,(H,33,34)/b12-8+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278589
((2E)-3-(1-{[5-(1,1- Difluoroethyl)-3-(2,4,6- trich...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.9,1.01,;2.57,.24,;1.13,.79,;.16,-.41,;-1.38,-.41,;-2.15,-1.74,;-2.15,.93,;-3.69,.93,;-4.16,2.39,;-2.92,3.3,;-1.67,2.39,;-.18,2.79,;.91,1.7,;.22,4.28,;1.3,3.19,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,;1,-1.7,;.6,-3.19,;1.69,-4.28,;3.18,-3.88,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;2.49,-1.3,)| Show InChI InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+ | PDB
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MCE
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| PDB
US Patent
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278597
((2E)-3-(1-{[3-(2,4-Dichloro-6- methylphenyl)-5-(2-...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(C)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.9,1.01,;2.57,.24,;1.13,.79,;.16,-.41,;-1.38,-.41,;-2.15,-1.74,;-2.15,.93,;-3.69,.93,;-4.16,2.39,;-2.92,3.3,;-1.67,2.39,;-.18,2.79,;.91,1.7,;.22,4.28,;1.3,3.19,;-4.77,-.16,;-6.26,.24,;-6.66,1.72,;-7.35,-.85,;-6.95,-2.34,;-8.04,-3.43,;-5.47,-2.74,;-4.38,-1.65,;-2.89,-2.05,;1,-1.7,;.6,-3.19,;1.69,-4.28,;3.18,-3.88,;3.58,-2.39,;5.07,-1.99,;5.47,-.5,;6.95,-.11,;8.04,-1.19,;7.35,1.38,;2.49,-1.3,)| Show InChI InChI=1S/C26H21Cl2FN2O4/c1-13-10-16(27)11-17(28)21(13)23-22(24(35-30-23)26(3,4)29)25(34)31-12-14(2)20-15(8-9-19(32)33)6-5-7-18(20)31/h5-12H,1-4H3,(H,32,33)/b9-8+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM278601
((2E)-3-(1-{[3-(2,4-Dichloro-5- fluorophenyl)-5-(2-...)Show SMILES Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2cc(F)c(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 Show InChI InChI=1S/C25H18Cl2F2N2O4/c1-12-11-31(18-6-4-5-13(20(12)18)7-8-19(32)33)24(34)21-22(30-35-23(21)25(2,3)29)14-9-17(28)16(27)10-15(14)26/h4-11H,1-3H3,(H,32,33)/b8-7+ | 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 | 7.5 | 25 |
Daiichi Sankyo Company, Limited; National Cancer Center
US Patent
| Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov... |
US Patent US10040791 (2018)
BindingDB Entry DOI: 10.7270/Q2JS9SF8 |
More data for this
Ligand-Target Pair | |
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