Found 548 hits with Last Name = 'rohde' and Initial = 'm' 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
(Homo sapiens (Human)) | BDBM50567821
(CHEMBL4875277)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(=O)C1 |(61.23,-13.13,;59.88,-12.39,;58.57,-13.2,;58.61,-14.74,;57.3,-15.55,;55.94,-14.81,;55.9,-13.28,;54.55,-12.54,;53.23,-13.34,;57.22,-12.47,;57.18,-10.93,;55.85,-10.17,;54.52,-10.95,;53.02,-10.54,;52.63,-9.05,;51.93,-11.62,;55.85,-8.63,;57.18,-7.86,;58.51,-8.63,;59.84,-7.86,;61.25,-8.49,;62.28,-7.35,;61.52,-6.01,;60.01,-6.33,;63.8,-7.52,;64.43,-8.93,;65.96,-9.09,;66.87,-7.85,;68.4,-8.01,;66.24,-6.44,;64.71,-6.28,;58.51,-10.17,;59.84,-10.95,;54.52,-7.87,;53.18,-8.64,;54.51,-6.33,;55.84,-5.56,;55.84,-4.02,;54.51,-3.25,;53.17,-4.02,;51.84,-3.25,;53.17,-5.57,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567821
(CHEMBL4875277)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(=O)C1 |(61.23,-13.13,;59.88,-12.39,;58.57,-13.2,;58.61,-14.74,;57.3,-15.55,;55.94,-14.81,;55.9,-13.28,;54.55,-12.54,;53.23,-13.34,;57.22,-12.47,;57.18,-10.93,;55.85,-10.17,;54.52,-10.95,;53.02,-10.54,;52.63,-9.05,;51.93,-11.62,;55.85,-8.63,;57.18,-7.86,;58.51,-8.63,;59.84,-7.86,;61.25,-8.49,;62.28,-7.35,;61.52,-6.01,;60.01,-6.33,;63.8,-7.52,;64.43,-8.93,;65.96,-9.09,;66.87,-7.85,;68.4,-8.01,;66.24,-6.44,;64.71,-6.28,;58.51,-10.17,;59.84,-10.95,;54.52,-7.87,;53.18,-8.64,;54.51,-6.33,;55.84,-5.56,;55.84,-4.02,;54.51,-3.25,;53.17,-4.02,;51.84,-3.25,;53.17,-5.57,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567816
(CHEMBL4851708)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1C |(16.32,-26.44,;14.96,-25.71,;13.65,-26.52,;13.7,-28.05,;12.38,-28.87,;11.02,-28.13,;10.99,-26.59,;9.63,-25.86,;8.32,-26.66,;12.3,-25.79,;12.26,-24.25,;10.94,-23.49,;9.6,-24.26,;8.1,-23.85,;7.71,-22.37,;7.01,-24.94,;10.94,-21.95,;12.26,-21.17,;13.59,-21.95,;14.93,-21.18,;16.33,-21.81,;17.37,-20.67,;16.6,-19.33,;15.09,-19.65,;18.89,-20.83,;19.51,-22.24,;21.04,-22.41,;21.95,-21.17,;23.48,-21.33,;21.32,-19.75,;19.79,-19.59,;13.59,-23.49,;14.93,-24.26,;9.6,-21.18,;8.27,-21.96,;9.6,-19.64,;10.92,-18.87,;10.92,-17.34,;9.59,-16.56,;8.26,-17.34,;8.25,-18.88,;6.92,-19.65,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 39 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567825
(CHEMBL4861426)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C(N)=O |(81.26,-31.34,;79.9,-30.61,;78.59,-31.42,;78.64,-32.95,;77.32,-33.77,;75.97,-33.03,;75.93,-31.49,;74.58,-30.76,;73.26,-31.56,;77.25,-30.69,;77.21,-29.15,;75.88,-28.39,;74.55,-29.16,;73.05,-28.75,;72.65,-27.27,;71.96,-29.84,;75.88,-26.85,;77.21,-26.07,;78.54,-26.85,;79.87,-26.08,;81.28,-26.71,;82.31,-25.57,;81.54,-24.23,;80.04,-24.55,;83.83,-25.73,;84.45,-27.14,;85.98,-27.31,;86.89,-26.07,;88.42,-26.23,;86.26,-24.65,;84.74,-24.49,;78.54,-28.39,;79.87,-29.16,;74.54,-26.08,;73.21,-26.86,;74.54,-24.54,;75.87,-23.77,;75.87,-22.24,;74.54,-21.46,;73.2,-22.24,;73.2,-23.78,;71.87,-21.46,;71.86,-19.92,;70.53,-22.23,)| | 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 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567833
(CHEMBL4868649)Show SMILES CCc1ccc(C)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.1,-26.6,;54.42,-25.79,;55.77,-26.53,;55.81,-28.07,;57.16,-28.8,;58.48,-27.99,;59.84,-28.72,;58.43,-26.46,;57.09,-25.73,;57.05,-24.19,;55.72,-23.43,;54.39,-24.2,;52.89,-23.79,;52.49,-22.3,;51.8,-24.88,;55.72,-21.89,;57.05,-21.11,;58.38,-21.89,;59.71,-21.11,;61.12,-21.74,;62.15,-20.6,;61.38,-19.27,;59.88,-19.58,;63.67,-20.77,;64.29,-22.18,;65.82,-22.35,;66.73,-21.1,;68.27,-21.27,;66.1,-19.69,;64.58,-19.53,;58.38,-23.43,;59.71,-24.2,;54.38,-21.12,;53.05,-21.89,;54.38,-19.58,;55.72,-18.81,;55.72,-17.28,;54.39,-16.5,;53.05,-17.28,;53.05,-18.82,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 44 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567808
(CHEMBL4860083)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(34.78,-41.41,;33.43,-40.68,;32.11,-41.49,;32.16,-43.02,;30.84,-43.84,;29.49,-43.1,;29.45,-41.56,;28.1,-40.83,;26.78,-41.63,;30.77,-40.76,;30.73,-39.22,;29.4,-38.46,;28.07,-39.23,;26.57,-38.83,;26.17,-37.34,;25.48,-39.91,;29.4,-36.92,;30.73,-36.14,;32.06,-36.92,;33.39,-36.15,;34.8,-36.78,;35.83,-35.64,;35.06,-34.3,;33.56,-34.62,;37.35,-35.8,;37.97,-37.22,;39.5,-37.38,;40.41,-36.14,;41.94,-36.3,;39.78,-34.72,;38.26,-34.56,;32.06,-38.46,;33.39,-39.23,;28.06,-36.15,;26.73,-36.93,;28.06,-34.61,;29.39,-33.84,;29.39,-32.31,;28.06,-31.54,;26.72,-32.31,;26.72,-33.85,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 44 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567832
(CHEMBL4878489)Show SMILES CCc1cccc(Cl)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(52.93,-11.96,;54.25,-11.16,;55.6,-11.89,;55.64,-13.43,;56.99,-14.17,;58.31,-13.35,;58.26,-11.82,;59.57,-11.01,;56.91,-11.09,;56.88,-9.55,;55.55,-8.79,;54.22,-9.56,;52.72,-9.15,;52.32,-7.67,;51.63,-10.24,;55.55,-7.25,;56.88,-6.47,;58.21,-7.25,;59.54,-6.48,;60.95,-7.11,;61.98,-5.97,;61.21,-4.63,;59.71,-4.95,;63.5,-6.13,;64.12,-7.54,;65.65,-7.71,;66.56,-6.47,;68.09,-6.63,;65.93,-5.05,;64.41,-4.89,;58.21,-8.79,;59.54,-9.56,;54.21,-6.48,;52.88,-7.26,;54.21,-4.94,;55.55,-4.17,;55.55,-2.64,;54.22,-1.87,;52.88,-2.64,;52.88,-4.18,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 44 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567815
(CHEMBL4864243)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C)C1 |(16.73,-13.32,;15.37,-12.59,;14.06,-13.4,;14.11,-14.93,;12.79,-15.74,;11.44,-15.01,;11.4,-13.47,;10.04,-12.73,;8.73,-13.54,;12.71,-12.67,;12.67,-11.13,;11.35,-10.37,;10.02,-11.14,;8.52,-10.73,;8.12,-9.24,;7.42,-11.82,;11.35,-8.83,;12.68,-8.05,;14.01,-8.83,;15.34,-8.06,;16.74,-8.69,;17.78,-7.54,;17.01,-6.21,;15.5,-6.52,;19.3,-7.71,;19.92,-9.12,;21.45,-9.29,;22.36,-8.04,;23.89,-8.21,;21.73,-6.63,;20.2,-6.47,;14.01,-10.37,;15.34,-11.14,;10.01,-8.06,;8.68,-8.84,;10.01,-6.52,;11.34,-5.75,;11.34,-4.22,;10,-3.44,;8.67,-4.21,;7.34,-3.44,;8.67,-5.76,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 44 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567815
(CHEMBL4864243)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C)C1 |(16.73,-13.32,;15.37,-12.59,;14.06,-13.4,;14.11,-14.93,;12.79,-15.74,;11.44,-15.01,;11.4,-13.47,;10.04,-12.73,;8.73,-13.54,;12.71,-12.67,;12.67,-11.13,;11.35,-10.37,;10.02,-11.14,;8.52,-10.73,;8.12,-9.24,;7.42,-11.82,;11.35,-8.83,;12.68,-8.05,;14.01,-8.83,;15.34,-8.06,;16.74,-8.69,;17.78,-7.54,;17.01,-6.21,;15.5,-6.52,;19.3,-7.71,;19.92,-9.12,;21.45,-9.29,;22.36,-8.04,;23.89,-8.21,;21.73,-6.63,;20.2,-6.47,;14.01,-10.37,;15.34,-11.14,;10.01,-8.06,;8.68,-8.84,;10.01,-6.52,;11.34,-5.75,;11.34,-4.22,;10,-3.44,;8.67,-4.21,;7.34,-3.44,;8.67,-5.76,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567828
(CHEMBL4854924)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1C2CCC1CNC2 |THB:33:35:41.42.40:37.38,(15.96,-41.01,;14.6,-40.28,;13.29,-41.09,;13.34,-42.62,;12.02,-43.43,;10.67,-42.7,;10.63,-41.16,;9.27,-40.42,;7.96,-41.23,;11.94,-40.36,;11.9,-38.82,;10.58,-38.06,;9.25,-38.83,;7.75,-38.42,;7.35,-36.93,;6.65,-39.51,;10.58,-36.52,;11.91,-35.74,;13.24,-36.52,;14.57,-35.74,;15.97,-36.37,;17.01,-35.23,;16.24,-33.9,;14.73,-34.21,;18.53,-35.4,;19.15,-36.81,;20.68,-36.98,;21.59,-35.73,;23.12,-35.9,;20.96,-34.32,;19.43,-34.16,;13.24,-38.06,;14.57,-38.83,;9.24,-35.75,;7.91,-36.52,;9.24,-34.21,;8.46,-32.85,;8.93,-31.25,;8.06,-32.33,;7.96,-33.79,;6.32,-34.43,;5.54,-33.07,;6.74,-33.49,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567819
(CHEMBL4845768)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC2(CC2)C1 |(38.63,-28.74,;37.28,-28.01,;35.96,-28.82,;36.01,-30.36,;34.69,-31.17,;33.34,-30.43,;33.3,-28.89,;31.95,-28.16,;30.63,-28.96,;34.62,-28.09,;34.58,-26.55,;33.25,-25.79,;31.92,-26.56,;30.42,-26.16,;30.02,-24.67,;29.33,-27.24,;33.25,-24.25,;34.58,-23.47,;35.91,-24.25,;37.24,-23.48,;38.65,-24.11,;39.68,-22.97,;38.91,-21.63,;37.41,-21.95,;41.2,-23.13,;41.82,-24.55,;43.35,-24.71,;44.26,-23.47,;45.8,-23.63,;43.63,-22.05,;42.11,-21.89,;35.91,-25.79,;37.24,-26.56,;31.91,-23.48,;30.58,-24.26,;31.91,-21.94,;33.24,-21.17,;33.24,-19.64,;31.91,-18.87,;30.57,-19.63,;29.03,-19.62,;29.8,-18.29,;30.57,-21.18,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567809
(CHEMBL4848154)Show SMILES CCc1cccc(CC)c1-n1c(CC2CC2)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(57.79,-12.67,;56.44,-11.94,;55.13,-12.75,;55.18,-14.29,;53.86,-15.1,;52.5,-14.36,;52.46,-12.83,;51.11,-12.09,;49.8,-12.89,;53.78,-12.02,;53.74,-10.48,;52.41,-9.72,;51.08,-10.49,;49.58,-10.09,;48.49,-8.99,;48.08,-10.49,;52.41,-8.18,;53.74,-7.4,;55.07,-8.18,;56.41,-7.41,;57.81,-8.04,;58.84,-6.9,;58.08,-5.56,;56.57,-5.88,;60.37,-7.07,;60.99,-8.48,;62.52,-8.64,;63.43,-7.4,;64.96,-7.56,;62.8,-5.98,;61.27,-5.83,;55.07,-9.72,;56.4,-10.49,;51.08,-7.42,;49.75,-8.19,;51.07,-5.88,;52.4,-5.1,;52.4,-3.57,;51.07,-2.8,;49.73,-3.57,;49.73,-5.11,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567820
(CHEMBL4858156)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(CO)C1 |(39.34,-43.55,;37.98,-42.82,;36.67,-43.63,;36.72,-45.16,;35.4,-45.98,;34.05,-45.24,;34.01,-43.7,;32.65,-42.97,;31.34,-43.77,;35.32,-42.9,;35.28,-41.36,;33.96,-40.6,;32.62,-41.37,;31.13,-40.97,;30.73,-39.48,;30.03,-42.05,;33.96,-39.06,;35.29,-38.28,;36.62,-39.06,;37.95,-38.29,;39.35,-38.92,;40.39,-37.78,;39.62,-36.44,;38.11,-36.76,;41.91,-37.94,;42.53,-39.35,;44.06,-39.52,;44.97,-38.28,;46.5,-38.44,;44.34,-36.86,;42.81,-36.7,;36.62,-40.6,;37.95,-41.37,;32.62,-38.29,;31.29,-39.07,;32.62,-36.75,;33.95,-35.98,;33.95,-34.45,;32.61,-33.68,;31.28,-34.45,;29.95,-33.68,;29.95,-32.14,;31.28,-35.99,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 49 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567816
(CHEMBL4851708)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1C |(16.32,-26.44,;14.96,-25.71,;13.65,-26.52,;13.7,-28.05,;12.38,-28.87,;11.02,-28.13,;10.99,-26.59,;9.63,-25.86,;8.32,-26.66,;12.3,-25.79,;12.26,-24.25,;10.94,-23.49,;9.6,-24.26,;8.1,-23.85,;7.71,-22.37,;7.01,-24.94,;10.94,-21.95,;12.26,-21.17,;13.59,-21.95,;14.93,-21.18,;16.33,-21.81,;17.37,-20.67,;16.6,-19.33,;15.09,-19.65,;18.89,-20.83,;19.51,-22.24,;21.04,-22.41,;21.95,-21.17,;23.48,-21.33,;21.32,-19.75,;19.79,-19.59,;13.59,-23.49,;14.93,-24.26,;9.6,-21.18,;8.27,-21.96,;9.6,-19.64,;10.92,-18.87,;10.92,-17.34,;9.59,-16.56,;8.26,-17.34,;8.25,-18.88,;6.92,-19.65,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 53 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567824
(CHEMBL4879014)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C(O)=O |(81.66,-16.59,;80.31,-15.86,;79,-16.67,;79.04,-18.21,;77.73,-19.02,;76.37,-18.28,;76.33,-16.75,;74.98,-16.01,;73.67,-16.81,;77.65,-15.94,;77.61,-14.4,;76.28,-13.64,;74.95,-14.41,;73.45,-14.01,;73.06,-12.52,;72.36,-15.09,;76.28,-12.1,;77.61,-11.32,;78.94,-12.1,;80.28,-11.33,;81.68,-11.96,;82.71,-10.82,;81.95,-9.48,;80.44,-9.8,;84.24,-10.99,;84.86,-12.4,;86.39,-12.56,;87.3,-11.32,;88.83,-11.48,;86.67,-9.9,;85.14,-9.75,;78.94,-13.64,;80.27,-14.41,;74.95,-11.34,;73.62,-12.11,;74.94,-9.8,;76.27,-9.02,;76.27,-7.49,;74.94,-6.72,;73.6,-7.49,;73.6,-9.03,;72.27,-6.72,;72.26,-5.18,;70.93,-7.49,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 55 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567809
(CHEMBL4848154)Show SMILES CCc1cccc(CC)c1-n1c(CC2CC2)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(57.79,-12.67,;56.44,-11.94,;55.13,-12.75,;55.18,-14.29,;53.86,-15.1,;52.5,-14.36,;52.46,-12.83,;51.11,-12.09,;49.8,-12.89,;53.78,-12.02,;53.74,-10.48,;52.41,-9.72,;51.08,-10.49,;49.58,-10.09,;48.49,-8.99,;48.08,-10.49,;52.41,-8.18,;53.74,-7.4,;55.07,-8.18,;56.41,-7.41,;57.81,-8.04,;58.84,-6.9,;58.08,-5.56,;56.57,-5.88,;60.37,-7.07,;60.99,-8.48,;62.52,-8.64,;63.43,-7.4,;64.96,-7.56,;62.8,-5.98,;61.27,-5.83,;55.07,-9.72,;56.4,-10.49,;51.08,-7.42,;49.75,-8.19,;51.07,-5.88,;52.4,-5.1,;52.4,-3.57,;51.07,-2.8,;49.73,-3.57,;49.73,-5.11,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 55 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567832
(CHEMBL4878489)Show SMILES CCc1cccc(Cl)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(52.93,-11.96,;54.25,-11.16,;55.6,-11.89,;55.64,-13.43,;56.99,-14.17,;58.31,-13.35,;58.26,-11.82,;59.57,-11.01,;56.91,-11.09,;56.88,-9.55,;55.55,-8.79,;54.22,-9.56,;52.72,-9.15,;52.32,-7.67,;51.63,-10.24,;55.55,-7.25,;56.88,-6.47,;58.21,-7.25,;59.54,-6.48,;60.95,-7.11,;61.98,-5.97,;61.21,-4.63,;59.71,-4.95,;63.5,-6.13,;64.12,-7.54,;65.65,-7.71,;66.56,-6.47,;68.09,-6.63,;65.93,-5.05,;64.41,-4.89,;58.21,-8.79,;59.54,-9.56,;54.21,-6.48,;52.88,-7.26,;54.21,-4.94,;55.55,-4.17,;55.55,-2.64,;54.22,-1.87,;52.88,-2.64,;52.88,-4.18,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567823
(CHEMBL4872718)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C#N |(60.34,-42.18,;58.98,-41.45,;57.67,-42.26,;57.72,-43.79,;56.4,-44.61,;55.05,-43.87,;55.01,-42.33,;53.65,-41.6,;52.34,-42.4,;56.32,-41.53,;56.28,-39.99,;54.96,-39.23,;53.62,-40,;52.13,-39.6,;51.73,-38.11,;51.03,-40.68,;54.96,-37.69,;56.29,-36.91,;57.62,-37.69,;58.95,-36.92,;60.35,-37.55,;61.39,-36.41,;60.62,-35.07,;59.11,-35.39,;62.91,-36.57,;63.53,-37.99,;65.06,-38.15,;65.97,-36.91,;67.5,-37.07,;65.34,-35.49,;63.81,-35.33,;57.62,-39.23,;58.95,-40,;53.62,-36.92,;52.29,-37.7,;53.62,-35.38,;54.95,-34.61,;54.95,-33.08,;53.61,-32.31,;52.28,-33.08,;52.28,-34.62,;50.94,-32.31,;49.61,-31.54,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567830
(CHEMBL4878829)Show SMILES CCc1ccccc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(28.88,-27.83,;30.2,-27.02,;31.55,-27.76,;31.59,-29.3,;32.94,-30.03,;34.26,-29.22,;34.21,-27.68,;32.87,-26.95,;32.83,-25.42,;31.5,-24.66,;30.17,-25.43,;28.67,-25.02,;28.27,-23.53,;27.58,-26.11,;31.5,-23.12,;32.83,-22.34,;34.16,-23.12,;35.49,-22.34,;36.9,-22.97,;37.93,-21.83,;37.16,-20.5,;35.66,-20.81,;39.45,-22,;40.07,-23.41,;41.6,-23.58,;42.51,-22.33,;44.05,-22.5,;41.88,-20.92,;40.36,-20.76,;34.16,-24.66,;35.49,-25.43,;30.16,-22.35,;28.83,-23.12,;30.16,-20.81,;31.5,-20.04,;31.5,-18.51,;30.17,-17.73,;28.83,-18.51,;28.83,-20.05,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 56 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567808
(CHEMBL4860083)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(34.78,-41.41,;33.43,-40.68,;32.11,-41.49,;32.16,-43.02,;30.84,-43.84,;29.49,-43.1,;29.45,-41.56,;28.1,-40.83,;26.78,-41.63,;30.77,-40.76,;30.73,-39.22,;29.4,-38.46,;28.07,-39.23,;26.57,-38.83,;26.17,-37.34,;25.48,-39.91,;29.4,-36.92,;30.73,-36.14,;32.06,-36.92,;33.39,-36.15,;34.8,-36.78,;35.83,-35.64,;35.06,-34.3,;33.56,-34.62,;37.35,-35.8,;37.97,-37.22,;39.5,-37.38,;40.41,-36.14,;41.94,-36.3,;39.78,-34.72,;38.26,-34.56,;32.06,-38.46,;33.39,-39.23,;28.06,-36.15,;26.73,-36.93,;28.06,-34.61,;29.39,-33.84,;29.39,-32.31,;28.06,-31.54,;26.72,-32.31,;26.72,-33.85,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567827
(CHEMBL4873139)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CC2CCC(C1)N2 |TLB:33:35:42:38.39,(16.11,-27.82,;14.75,-27.09,;13.44,-27.89,;13.49,-29.43,;12.17,-30.24,;10.82,-29.51,;10.78,-27.97,;9.42,-27.23,;8.11,-28.04,;12.09,-27.16,;12.05,-25.63,;10.73,-24.87,;9.39,-25.64,;7.89,-25.23,;7.5,-23.74,;6.8,-26.32,;10.73,-23.33,;12.05,-22.55,;13.38,-23.33,;14.72,-22.55,;16.12,-23.18,;17.16,-22.04,;16.39,-20.71,;14.88,-21.02,;18.68,-22.21,;19.3,-23.62,;20.83,-23.79,;21.74,-22.54,;23.27,-22.71,;21.11,-21.13,;19.58,-20.97,;13.38,-24.87,;14.72,-25.64,;9.39,-22.56,;8.06,-23.33,;9.39,-21.02,;8.41,-20.21,;6.57,-20.21,;5.58,-21.56,;6.76,-20.84,;7.36,-19.51,;9.12,-19.47,;6.3,-18.67,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567820
(CHEMBL4858156)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(CO)C1 |(39.34,-43.55,;37.98,-42.82,;36.67,-43.63,;36.72,-45.16,;35.4,-45.98,;34.05,-45.24,;34.01,-43.7,;32.65,-42.97,;31.34,-43.77,;35.32,-42.9,;35.28,-41.36,;33.96,-40.6,;32.62,-41.37,;31.13,-40.97,;30.73,-39.48,;30.03,-42.05,;33.96,-39.06,;35.29,-38.28,;36.62,-39.06,;37.95,-38.29,;39.35,-38.92,;40.39,-37.78,;39.62,-36.44,;38.11,-36.76,;41.91,-37.94,;42.53,-39.35,;44.06,-39.52,;44.97,-38.28,;46.5,-38.44,;44.34,-36.86,;42.81,-36.7,;36.62,-40.6,;37.95,-41.37,;32.62,-38.29,;31.29,-39.07,;32.62,-36.75,;33.95,-35.98,;33.95,-34.45,;32.61,-33.68,;31.28,-34.45,;29.95,-33.68,;29.95,-32.14,;31.28,-35.99,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567828
(CHEMBL4854924)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1C2CCC1CNC2 |THB:33:35:41.42.40:37.38,(15.96,-41.01,;14.6,-40.28,;13.29,-41.09,;13.34,-42.62,;12.02,-43.43,;10.67,-42.7,;10.63,-41.16,;9.27,-40.42,;7.96,-41.23,;11.94,-40.36,;11.9,-38.82,;10.58,-38.06,;9.25,-38.83,;7.75,-38.42,;7.35,-36.93,;6.65,-39.51,;10.58,-36.52,;11.91,-35.74,;13.24,-36.52,;14.57,-35.74,;15.97,-36.37,;17.01,-35.23,;16.24,-33.9,;14.73,-34.21,;18.53,-35.4,;19.15,-36.81,;20.68,-36.98,;21.59,-35.73,;23.12,-35.9,;20.96,-34.32,;19.43,-34.16,;13.24,-38.06,;14.57,-38.83,;9.24,-35.75,;7.91,-36.52,;9.24,-34.21,;8.46,-32.85,;8.93,-31.25,;8.06,-32.33,;7.96,-33.79,;6.32,-34.43,;5.54,-33.07,;6.74,-33.49,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 62 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM363689
(US10640534, Compound 176 | US10682352, Compound AG...)Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567782
(CHEMBL4857251)Show SMILES CCOc1ccc(OCC)c(c1)-n1c2CC(C)(C)CC(=O)c2cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O |(57.25,-13.98,;55.92,-13.21,;54.58,-13.98,;53.25,-13.2,;51.91,-13.97,;50.58,-13.2,;50.59,-11.66,;49.26,-10.88,;47.92,-11.64,;46.59,-10.86,;51.93,-10.9,;53.26,-11.67,;51.94,-9.36,;50.62,-8.59,;49.27,-9.34,;47.96,-8.59,;47.19,-9.92,;46.42,-8.58,;47.96,-7.05,;49.29,-6.27,;49.29,-4.73,;50.62,-7.05,;51.95,-6.28,;53.28,-7.06,;54.62,-6.29,;56.02,-6.92,;57.06,-5.78,;56.29,-4.45,;54.78,-4.76,;58.58,-5.95,;59.2,-7.36,;60.73,-7.53,;61.64,-6.29,;63.18,-6.46,;61.02,-4.88,;59.49,-4.71,;53.28,-8.6,;54.61,-9.38,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567826
(CHEMBL4872262)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CC2(CNC2)C1 |(15.52,-13.36,;14.17,-12.63,;12.86,-13.44,;12.9,-14.97,;11.59,-15.78,;10.23,-15.05,;10.19,-13.51,;8.84,-12.77,;7.53,-13.58,;11.51,-12.71,;11.47,-11.17,;10.14,-10.41,;8.81,-11.18,;7.31,-10.77,;6.92,-9.28,;6.22,-11.86,;10.14,-8.87,;11.47,-8.09,;12.8,-8.87,;14.13,-8.09,;15.54,-8.73,;16.57,-7.58,;15.81,-6.25,;14.3,-6.56,;18.1,-7.75,;18.72,-9.16,;20.25,-9.33,;21.16,-8.08,;22.69,-8.25,;20.53,-6.67,;19,-6.51,;12.8,-10.41,;14.13,-11.18,;8.81,-8.1,;7.47,-8.87,;8.8,-6.56,;9.89,-5.48,;8.79,-4.38,;9.88,-3.29,;8.78,-2.2,;7.69,-3.29,;7.71,-5.48,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567824
(CHEMBL4879014)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C(O)=O |(81.66,-16.59,;80.31,-15.86,;79,-16.67,;79.04,-18.21,;77.73,-19.02,;76.37,-18.28,;76.33,-16.75,;74.98,-16.01,;73.67,-16.81,;77.65,-15.94,;77.61,-14.4,;76.28,-13.64,;74.95,-14.41,;73.45,-14.01,;73.06,-12.52,;72.36,-15.09,;76.28,-12.1,;77.61,-11.32,;78.94,-12.1,;80.28,-11.33,;81.68,-11.96,;82.71,-10.82,;81.95,-9.48,;80.44,-9.8,;84.24,-10.99,;84.86,-12.4,;86.39,-12.56,;87.3,-11.32,;88.83,-11.48,;86.67,-9.9,;85.14,-9.75,;78.94,-13.64,;80.27,-14.41,;74.95,-11.34,;73.62,-12.11,;74.94,-9.8,;76.27,-9.02,;76.27,-7.49,;74.94,-6.72,;73.6,-7.49,;73.6,-9.03,;72.27,-6.72,;72.26,-5.18,;70.93,-7.49,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM363689
(US10640534, Compound 176 | US10682352, Compound AG...)Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50503248
(CHEMBL4448475)Show SMILES CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.26,-23.79,;54.6,-23.02,;55.93,-23.79,;55.93,-25.33,;57.26,-26.1,;58.6,-25.32,;59.94,-26.09,;58.6,-23.79,;57.27,-23.02,;57.27,-21.48,;58.6,-20.72,;59.93,-21.49,;60.32,-22.97,;59.55,-24.19,;61.94,-23.44,;58.6,-19.18,;57.27,-18.4,;55.94,-19.18,;54.6,-18.42,;53.19,-19.05,;52.16,-17.91,;52.93,-16.57,;54.43,-16.89,;50.63,-18.07,;49.73,-16.83,;48.2,-16.99,;47.57,-18.4,;46.04,-18.57,;48.49,-19.65,;50.02,-19.48,;55.94,-20.72,;54.61,-21.49,;59.93,-18.41,;59.94,-16.87,;61.26,-19.19,;61.25,-20.73,;62.57,-21.5,;63.91,-20.74,;63.92,-19.2,;62.59,-18.42,)| Show InChI InChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3 | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567817
(CHEMBL4853810)Show SMILES CCC1CN(CCN1)C(=O)c1cc(-c2nc(cs2)-c2ccc(Cl)cc2)c(=O)n(c1C=C(C)C)-c1c(CC)cccc1CC |(7.43,-30.07,;7.43,-31.61,;8.76,-32.38,;8.76,-33.92,;10.1,-34.68,;11.43,-33.91,;11.43,-32.38,;10.1,-31.61,;10.11,-36.22,;8.77,-37,;11.44,-36.99,;12.77,-36.21,;14.1,-36.99,;15.43,-36.22,;16.84,-36.85,;17.87,-35.71,;17.11,-34.37,;15.6,-34.69,;19.39,-35.87,;20.02,-37.29,;21.54,-37.45,;22.46,-36.21,;23.99,-36.37,;21.83,-34.79,;20.3,-34.63,;14.1,-38.53,;15.43,-39.3,;12.77,-39.29,;11.44,-38.53,;10.11,-39.3,;8.61,-38.9,;8.22,-37.41,;7.52,-39.98,;12.81,-40.83,;14.16,-41.56,;15.47,-40.75,;16.82,-41.48,;14.2,-43.09,;12.89,-43.91,;11.53,-43.17,;11.49,-41.63,;10.14,-40.9,;8.82,-41.7,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567812
(CHEMBL4864581)Show SMILES CCc1cccc(CC)c1-n1c(CC2CCOC2)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(79.35,-12.05,;77.99,-11.32,;76.68,-12.13,;76.73,-13.66,;75.41,-14.48,;74.06,-13.74,;74.02,-12.2,;72.66,-11.47,;71.35,-12.27,;75.33,-11.4,;75.29,-9.86,;73.97,-9.1,;72.63,-9.87,;71.13,-9.47,;69.93,-10.44,;68.63,-9.59,;69.03,-8.09,;70.58,-8.01,;73.97,-7.56,;75.29,-6.78,;76.62,-7.56,;77.96,-6.79,;79.36,-7.42,;80.4,-6.28,;79.63,-4.94,;78.12,-5.26,;81.92,-6.44,;82.54,-7.85,;84.07,-8.02,;84.98,-6.78,;86.51,-6.94,;84.35,-5.36,;82.82,-5.2,;76.62,-9.1,;77.96,-9.87,;72.63,-6.79,;71.3,-7.57,;72.63,-5.25,;73.95,-4.48,;73.95,-2.95,;72.62,-2.18,;71.29,-2.95,;71.28,-4.49,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567834
(CHEMBL4851468)Show SMILES CCc1ccc(OC)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(73.5,-12.39,;74.81,-11.58,;76.16,-12.32,;76.2,-13.86,;77.56,-14.59,;78.87,-13.78,;80.23,-14.51,;80.28,-16.05,;78.83,-12.25,;77.48,-11.52,;77.44,-9.98,;76.11,-9.22,;74.78,-9.99,;73.28,-9.58,;72.89,-8.09,;72.19,-10.67,;76.11,-7.68,;77.44,-6.9,;78.77,-7.68,;80.1,-6.9,;81.51,-7.54,;82.54,-6.39,;81.78,-5.06,;80.27,-5.37,;84.07,-6.56,;84.69,-7.97,;86.22,-8.14,;87.13,-6.89,;88.66,-7.06,;86.5,-5.48,;84.97,-5.32,;78.77,-9.22,;80.1,-9.99,;74.78,-6.91,;73.45,-7.68,;74.77,-5.37,;76.11,-4.6,;76.11,-3.07,;74.78,-2.3,;73.45,-3.07,;73.44,-4.61,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567834
(CHEMBL4851468)Show SMILES CCc1ccc(OC)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(73.5,-12.39,;74.81,-11.58,;76.16,-12.32,;76.2,-13.86,;77.56,-14.59,;78.87,-13.78,;80.23,-14.51,;80.28,-16.05,;78.83,-12.25,;77.48,-11.52,;77.44,-9.98,;76.11,-9.22,;74.78,-9.99,;73.28,-9.58,;72.89,-8.09,;72.19,-10.67,;76.11,-7.68,;77.44,-6.9,;78.77,-7.68,;80.1,-6.9,;81.51,-7.54,;82.54,-6.39,;81.78,-5.06,;80.27,-5.37,;84.07,-6.56,;84.69,-7.97,;86.22,-8.14,;87.13,-6.89,;88.66,-7.06,;86.5,-5.48,;84.97,-5.32,;78.77,-9.22,;80.1,-9.99,;74.78,-6.91,;73.45,-7.68,;74.77,-5.37,;76.11,-4.6,;76.11,-3.07,;74.78,-2.3,;73.45,-3.07,;73.44,-4.61,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567805
(CHEMBL4867078)Show SMILES CCCc1c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c(=O)n1-c1c(CC)cccc1CC)C(=O)N1CCNCC1 |(5.12,-38.01,;6.46,-37.24,;7.79,-38,;9.12,-37.23,;9.12,-35.69,;10.45,-34.91,;11.78,-35.69,;13.11,-34.92,;14.52,-35.55,;15.55,-34.41,;14.79,-33.07,;13.28,-33.39,;17.08,-34.57,;17.7,-35.99,;19.23,-36.15,;20.14,-34.91,;21.67,-35.07,;19.51,-33.49,;17.98,-33.34,;11.78,-37.23,;13.11,-38,;10.45,-37.99,;10.45,-39.53,;11.78,-40.3,;13.11,-39.52,;14.45,-40.29,;11.79,-41.83,;10.45,-42.61,;9.11,-41.84,;9.11,-40.3,;7.78,-39.53,;6.45,-40.3,;7.79,-34.93,;6.46,-35.7,;7.78,-33.39,;9.11,-32.61,;9.11,-31.08,;7.78,-30.31,;6.44,-31.08,;6.44,-32.62,)| | PDB
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| PC cid
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| n/a | n/a | 75 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567819
(CHEMBL4845768)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC2(CC2)C1 |(38.63,-28.74,;37.28,-28.01,;35.96,-28.82,;36.01,-30.36,;34.69,-31.17,;33.34,-30.43,;33.3,-28.89,;31.95,-28.16,;30.63,-28.96,;34.62,-28.09,;34.58,-26.55,;33.25,-25.79,;31.92,-26.56,;30.42,-26.16,;30.02,-24.67,;29.33,-27.24,;33.25,-24.25,;34.58,-23.47,;35.91,-24.25,;37.24,-23.48,;38.65,-24.11,;39.68,-22.97,;38.91,-21.63,;37.41,-21.95,;41.2,-23.13,;41.82,-24.55,;43.35,-24.71,;44.26,-23.47,;45.8,-23.63,;43.63,-22.05,;42.11,-21.89,;35.91,-25.79,;37.24,-26.56,;31.91,-23.48,;30.58,-24.26,;31.91,-21.94,;33.24,-21.17,;33.24,-19.64,;31.91,-18.87,;30.57,-19.63,;29.03,-19.62,;29.8,-18.29,;30.57,-21.18,)| | PDB
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| PC cid
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PubMed
| n/a | n/a | 78 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50503248
(CHEMBL4448475)Show SMILES CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.26,-23.79,;54.6,-23.02,;55.93,-23.79,;55.93,-25.33,;57.26,-26.1,;58.6,-25.32,;59.94,-26.09,;58.6,-23.79,;57.27,-23.02,;57.27,-21.48,;58.6,-20.72,;59.93,-21.49,;60.32,-22.97,;59.55,-24.19,;61.94,-23.44,;58.6,-19.18,;57.27,-18.4,;55.94,-19.18,;54.6,-18.42,;53.19,-19.05,;52.16,-17.91,;52.93,-16.57,;54.43,-16.89,;50.63,-18.07,;49.73,-16.83,;48.2,-16.99,;47.57,-18.4,;46.04,-18.57,;48.49,-19.65,;50.02,-19.48,;55.94,-20.72,;54.61,-21.49,;59.93,-18.41,;59.94,-16.87,;61.26,-19.19,;61.25,-20.73,;62.57,-21.5,;63.91,-20.74,;63.92,-19.2,;62.59,-18.42,)| Show InChI InChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3 | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567818
(CHEMBL4863979)Show SMILES CCCC1CN(CCN1)C(=O)c1cc(-c2nc(cs2)-c2ccc(Cl)cc2)c(=O)n(c1C=C(C)C)-c1c(CC)cccc1CC |(28.91,-2.46,;30.24,-3.23,;30.24,-4.77,;31.57,-5.54,;31.57,-7.08,;32.91,-7.84,;34.24,-7.07,;34.24,-5.54,;32.91,-4.77,;32.92,-9.38,;31.59,-10.16,;34.25,-10.15,;35.58,-9.37,;36.91,-10.15,;38.25,-9.38,;39.65,-10.01,;40.68,-8.87,;39.92,-7.53,;38.41,-7.85,;42.21,-9.03,;42.83,-10.44,;44.36,-10.61,;45.27,-9.37,;46.8,-9.53,;44.64,-7.95,;43.11,-7.79,;36.91,-11.69,;38.24,-12.46,;35.58,-12.45,;34.25,-11.69,;32.92,-12.46,;31.42,-12.06,;31.03,-10.57,;30.33,-13.14,;35.62,-13.99,;36.97,-14.72,;38.28,-13.91,;39.63,-14.64,;37.01,-16.25,;35.7,-17.07,;34.34,-16.33,;34.3,-14.79,;32.95,-14.06,;31.64,-14.86,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567825
(CHEMBL4861426)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(C1)C(N)=O |(81.26,-31.34,;79.9,-30.61,;78.59,-31.42,;78.64,-32.95,;77.32,-33.77,;75.97,-33.03,;75.93,-31.49,;74.58,-30.76,;73.26,-31.56,;77.25,-30.69,;77.21,-29.15,;75.88,-28.39,;74.55,-29.16,;73.05,-28.75,;72.65,-27.27,;71.96,-29.84,;75.88,-26.85,;77.21,-26.07,;78.54,-26.85,;79.87,-26.08,;81.28,-26.71,;82.31,-25.57,;81.54,-24.23,;80.04,-24.55,;83.83,-25.73,;84.45,-27.14,;85.98,-27.31,;86.89,-26.07,;88.42,-26.23,;86.26,-24.65,;84.74,-24.49,;78.54,-28.39,;79.87,-29.16,;74.54,-26.08,;73.21,-26.86,;74.54,-24.54,;75.87,-23.77,;75.87,-22.24,;74.54,-21.46,;73.2,-22.24,;73.2,-23.78,;71.87,-21.46,;71.86,-19.92,;70.53,-22.23,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567827
(CHEMBL4873139)Show SMILES CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CC2CCC(C1)N2 |TLB:33:35:42:38.39,(16.11,-27.82,;14.75,-27.09,;13.44,-27.89,;13.49,-29.43,;12.17,-30.24,;10.82,-29.51,;10.78,-27.97,;9.42,-27.23,;8.11,-28.04,;12.09,-27.16,;12.05,-25.63,;10.73,-24.87,;9.39,-25.64,;7.89,-25.23,;7.5,-23.74,;6.8,-26.32,;10.73,-23.33,;12.05,-22.55,;13.38,-23.33,;14.72,-22.55,;16.12,-23.18,;17.16,-22.04,;16.39,-20.71,;14.88,-21.02,;18.68,-22.21,;19.3,-23.62,;20.83,-23.79,;21.74,-22.54,;23.27,-22.71,;21.11,-21.13,;19.58,-20.97,;13.38,-24.87,;14.72,-25.64,;9.39,-22.56,;8.06,-23.33,;9.39,-21.02,;8.41,-20.21,;6.57,-20.21,;5.58,-21.56,;6.76,-20.84,;7.36,-19.51,;9.12,-19.47,;6.3,-18.67,)| | PDB
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| n/a | n/a | 94 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567817
(CHEMBL4853810)Show SMILES CCC1CN(CCN1)C(=O)c1cc(-c2nc(cs2)-c2ccc(Cl)cc2)c(=O)n(c1C=C(C)C)-c1c(CC)cccc1CC |(7.43,-30.07,;7.43,-31.61,;8.76,-32.38,;8.76,-33.92,;10.1,-34.68,;11.43,-33.91,;11.43,-32.38,;10.1,-31.61,;10.11,-36.22,;8.77,-37,;11.44,-36.99,;12.77,-36.21,;14.1,-36.99,;15.43,-36.22,;16.84,-36.85,;17.87,-35.71,;17.11,-34.37,;15.6,-34.69,;19.39,-35.87,;20.02,-37.29,;21.54,-37.45,;22.46,-36.21,;23.99,-36.37,;21.83,-34.79,;20.3,-34.63,;14.1,-38.53,;15.43,-39.3,;12.77,-39.29,;11.44,-38.53,;10.11,-39.3,;8.61,-38.9,;8.22,-37.41,;7.52,-39.98,;12.81,-40.83,;14.16,-41.56,;15.47,-40.75,;16.82,-41.48,;14.2,-43.09,;12.89,-43.91,;11.53,-43.17,;11.49,-41.63,;10.14,-40.9,;8.82,-41.7,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567805
(CHEMBL4867078)Show SMILES CCCc1c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c(=O)n1-c1c(CC)cccc1CC)C(=O)N1CCNCC1 |(5.12,-38.01,;6.46,-37.24,;7.79,-38,;9.12,-37.23,;9.12,-35.69,;10.45,-34.91,;11.78,-35.69,;13.11,-34.92,;14.52,-35.55,;15.55,-34.41,;14.79,-33.07,;13.28,-33.39,;17.08,-34.57,;17.7,-35.99,;19.23,-36.15,;20.14,-34.91,;21.67,-35.07,;19.51,-33.49,;17.98,-33.34,;11.78,-37.23,;13.11,-38,;10.45,-37.99,;10.45,-39.53,;11.78,-40.3,;13.11,-39.52,;14.45,-40.29,;11.79,-41.83,;10.45,-42.61,;9.11,-41.84,;9.11,-40.3,;7.78,-39.53,;6.45,-40.3,;7.79,-34.93,;6.46,-35.7,;7.78,-33.39,;9.11,-32.61,;9.11,-31.08,;7.78,-30.31,;6.44,-31.08,;6.44,-32.62,)| | PDB
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TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50503248
(CHEMBL4448475)Show SMILES CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.26,-23.79,;54.6,-23.02,;55.93,-23.79,;55.93,-25.33,;57.26,-26.1,;58.6,-25.32,;59.94,-26.09,;58.6,-23.79,;57.27,-23.02,;57.27,-21.48,;58.6,-20.72,;59.93,-21.49,;60.32,-22.97,;59.55,-24.19,;61.94,-23.44,;58.6,-19.18,;57.27,-18.4,;55.94,-19.18,;54.6,-18.42,;53.19,-19.05,;52.16,-17.91,;52.93,-16.57,;54.43,-16.89,;50.63,-18.07,;49.73,-16.83,;48.2,-16.99,;47.57,-18.4,;46.04,-18.57,;48.49,-19.65,;50.02,-19.48,;55.94,-20.72,;54.61,-21.49,;59.93,-18.41,;59.94,-16.87,;61.26,-19.19,;61.25,-20.73,;62.57,-21.5,;63.91,-20.74,;63.92,-19.2,;62.59,-18.42,)| Show InChI InChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3 | PDB
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50503248
(CHEMBL4448475)Show SMILES CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.26,-23.79,;54.6,-23.02,;55.93,-23.79,;55.93,-25.33,;57.26,-26.1,;58.6,-25.32,;59.94,-26.09,;58.6,-23.79,;57.27,-23.02,;57.27,-21.48,;58.6,-20.72,;59.93,-21.49,;60.32,-22.97,;59.55,-24.19,;61.94,-23.44,;58.6,-19.18,;57.27,-18.4,;55.94,-19.18,;54.6,-18.42,;53.19,-19.05,;52.16,-17.91,;52.93,-16.57,;54.43,-16.89,;50.63,-18.07,;49.73,-16.83,;48.2,-16.99,;47.57,-18.4,;46.04,-18.57,;48.49,-19.65,;50.02,-19.48,;55.94,-20.72,;54.61,-21.49,;59.93,-18.41,;59.94,-16.87,;61.26,-19.19,;61.25,-20.73,;62.57,-21.5,;63.91,-20.74,;63.92,-19.2,;62.59,-18.42,)| Show InChI InChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3 | PDB
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567807
(CHEMBL4864789)Show SMILES CCc1cccc(CC)c1-n1c(CC(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(35.54,-25.97,;34.19,-25.24,;32.88,-26.05,;32.92,-27.59,;31.61,-28.4,;30.25,-27.66,;30.21,-26.13,;28.86,-25.39,;27.55,-26.19,;31.53,-25.32,;31.49,-23.78,;30.16,-23.02,;28.83,-23.79,;27.33,-23.39,;26.94,-21.9,;26.24,-24.47,;30.16,-21.48,;31.49,-20.7,;32.82,-21.48,;34.15,-20.71,;35.56,-21.34,;36.59,-20.2,;35.83,-18.86,;34.32,-19.18,;38.12,-20.37,;38.74,-21.78,;40.27,-21.94,;41.18,-20.7,;42.71,-20.86,;40.55,-19.28,;39.02,-19.13,;32.82,-23.02,;34.15,-23.79,;28.83,-20.72,;27.49,-21.49,;28.82,-19.18,;30.15,-18.4,;30.15,-16.87,;28.82,-16.1,;27.48,-16.87,;27.48,-18.41,)| | PDB
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| n/a | n/a | 110 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567833
(CHEMBL4868649)Show SMILES CCc1ccc(C)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.1,-26.6,;54.42,-25.79,;55.77,-26.53,;55.81,-28.07,;57.16,-28.8,;58.48,-27.99,;59.84,-28.72,;58.43,-26.46,;57.09,-25.73,;57.05,-24.19,;55.72,-23.43,;54.39,-24.2,;52.89,-23.79,;52.49,-22.3,;51.8,-24.88,;55.72,-21.89,;57.05,-21.11,;58.38,-21.89,;59.71,-21.11,;61.12,-21.74,;62.15,-20.6,;61.38,-19.27,;59.88,-19.58,;63.67,-20.77,;64.29,-22.18,;65.82,-22.35,;66.73,-21.1,;68.27,-21.27,;66.1,-19.69,;64.58,-19.53,;58.38,-23.43,;59.71,-24.2,;54.38,-21.12,;53.05,-21.89,;54.38,-19.58,;55.72,-18.81,;55.72,-17.28,;54.39,-16.5,;53.05,-17.28,;53.05,-18.82,)| | PDB
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50503248
(CHEMBL4448475)Show SMILES CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.26,-23.79,;54.6,-23.02,;55.93,-23.79,;55.93,-25.33,;57.26,-26.1,;58.6,-25.32,;59.94,-26.09,;58.6,-23.79,;57.27,-23.02,;57.27,-21.48,;58.6,-20.72,;59.93,-21.49,;60.32,-22.97,;59.55,-24.19,;61.94,-23.44,;58.6,-19.18,;57.27,-18.4,;55.94,-19.18,;54.6,-18.42,;53.19,-19.05,;52.16,-17.91,;52.93,-16.57,;54.43,-16.89,;50.63,-18.07,;49.73,-16.83,;48.2,-16.99,;47.57,-18.4,;46.04,-18.57,;48.49,-19.65,;50.02,-19.48,;55.94,-20.72,;54.61,-21.49,;59.93,-18.41,;59.94,-16.87,;61.26,-19.19,;61.25,-20.73,;62.57,-21.5,;63.91,-20.74,;63.92,-19.2,;62.59,-18.42,)| Show InChI InChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3 | PDB
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 114 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567834
(CHEMBL4851468)Show SMILES CCc1ccc(OC)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(73.5,-12.39,;74.81,-11.58,;76.16,-12.32,;76.2,-13.86,;77.56,-14.59,;78.87,-13.78,;80.23,-14.51,;80.28,-16.05,;78.83,-12.25,;77.48,-11.52,;77.44,-9.98,;76.11,-9.22,;74.78,-9.99,;73.28,-9.58,;72.89,-8.09,;72.19,-10.67,;76.11,-7.68,;77.44,-6.9,;78.77,-7.68,;80.1,-6.9,;81.51,-7.54,;82.54,-6.39,;81.78,-5.06,;80.27,-5.37,;84.07,-6.56,;84.69,-7.97,;86.22,-8.14,;87.13,-6.89,;88.66,-7.06,;86.5,-5.48,;84.97,-5.32,;78.77,-9.22,;80.1,-9.99,;74.78,-6.91,;73.45,-7.68,;74.77,-5.37,;76.11,-4.6,;76.11,-3.07,;74.78,-2.3,;73.45,-3.07,;73.44,-4.61,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 114 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50503248
(CHEMBL4448475)Show SMILES CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(53.26,-23.79,;54.6,-23.02,;55.93,-23.79,;55.93,-25.33,;57.26,-26.1,;58.6,-25.32,;59.94,-26.09,;58.6,-23.79,;57.27,-23.02,;57.27,-21.48,;58.6,-20.72,;59.93,-21.49,;60.32,-22.97,;59.55,-24.19,;61.94,-23.44,;58.6,-19.18,;57.27,-18.4,;55.94,-19.18,;54.6,-18.42,;53.19,-19.05,;52.16,-17.91,;52.93,-16.57,;54.43,-16.89,;50.63,-18.07,;49.73,-16.83,;48.2,-16.99,;47.57,-18.4,;46.04,-18.57,;48.49,-19.65,;50.02,-19.48,;55.94,-20.72,;54.61,-21.49,;59.93,-18.41,;59.94,-16.87,;61.26,-19.19,;61.25,-20.73,;62.57,-21.5,;63.91,-20.74,;63.92,-19.2,;62.59,-18.42,)| Show InChI InChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 114 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567807
(CHEMBL4864789)Show SMILES CCc1cccc(CC)c1-n1c(CC(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(35.54,-25.97,;34.19,-25.24,;32.88,-26.05,;32.92,-27.59,;31.61,-28.4,;30.25,-27.66,;30.21,-26.13,;28.86,-25.39,;27.55,-26.19,;31.53,-25.32,;31.49,-23.78,;30.16,-23.02,;28.83,-23.79,;27.33,-23.39,;26.94,-21.9,;26.24,-24.47,;30.16,-21.48,;31.49,-20.7,;32.82,-21.48,;34.15,-20.71,;35.56,-21.34,;36.59,-20.2,;35.83,-18.86,;34.32,-19.18,;38.12,-20.37,;38.74,-21.78,;40.27,-21.94,;41.18,-20.7,;42.71,-20.86,;40.55,-19.28,;39.02,-19.13,;32.82,-23.02,;34.15,-23.79,;28.83,-20.72,;27.49,-21.49,;28.82,-19.18,;30.15,-18.4,;30.15,-16.87,;28.82,-16.1,;27.48,-16.87,;27.48,-18.41,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50567834
(CHEMBL4851468)Show SMILES CCc1ccc(OC)cc1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNCC1 |(73.5,-12.39,;74.81,-11.58,;76.16,-12.32,;76.2,-13.86,;77.56,-14.59,;78.87,-13.78,;80.23,-14.51,;80.28,-16.05,;78.83,-12.25,;77.48,-11.52,;77.44,-9.98,;76.11,-9.22,;74.78,-9.99,;73.28,-9.58,;72.89,-8.09,;72.19,-10.67,;76.11,-7.68,;77.44,-6.9,;78.77,-7.68,;80.1,-6.9,;81.51,-7.54,;82.54,-6.39,;81.78,-5.06,;80.27,-5.37,;84.07,-6.56,;84.69,-7.97,;86.22,-8.14,;87.13,-6.89,;88.66,-7.06,;86.5,-5.48,;84.97,-5.32,;78.77,-9.22,;80.1,-9.99,;74.78,-6.91,;73.45,-7.68,;74.77,-5.37,;76.11,-4.6,;76.11,-3.07,;74.78,-2.3,;73.45,-3.07,;73.44,-4.61,)| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 120 | 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 5 mins by diaph... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00019
BindingDB Entry DOI: 10.7270/Q2FF3X3S |
More data for this
Ligand-Target Pair | |
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