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Compile Data Set for Download or QSAR

Found 176 hits with Last Name = 'cianchetta' and Initial = 'g'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465396
PNG
(CHEMBL4289465)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O3/c31-24-4-2-1-3-23(24)28(29(43)38-20-14-30(34,35)15-20)40(22-11-18(32)10-19(33)12-22)27(42)13-21-5-6-26(41)39(21)25-9-17(16-36)7-8-37-25/h1-4,7-12,20-21,28H,5-6,13-15H2,(H,38,43)/t21-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465394
PNG
(CHEMBL4278793)
Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O4/c31-23-4-2-1-3-22(23)27(28(43)38-19-13-30(34,35)14-19)40(20-9-17(32)8-18(33)10-20)26(42)12-21-11-24(41)29(44)39(21)25-7-16(15-36)5-6-37-25/h1-10,19,21,24,27,41H,11-14H2,(H,38,43)/t21-,24-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human Neurospheres assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043510
PNG
(CHEMBL3355507)
Show SMILES CCN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C22H22N2O3S/c1-2-24(17-18-9-5-3-6-10-18)22(25)19-13-15-21(16-14-19)28(26,27)23-20-11-7-4-8-12-20/h3-16,23H,2,17H2,1H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465386
PNG
(CHEMBL4289061)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H25ClF3N5O3/c31-24-7-2-1-6-23(24)28(29(42)37-20-15-30(33,34)16-20)39(21-5-3-4-19(32)13-21)27(41)14-22-8-9-26(40)38(22)25-12-18(17-35)10-11-36-25/h1-7,10-13,20,22,28H,8-9,14-16H2,(H,37,42)/t22-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) after 16 hrs in presence of NADPH by diaphorase/resazurin coupled fluores...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465396
PNG
(CHEMBL4289465)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O3/c31-24-4-2-1-3-23(24)28(29(43)38-20-14-30(34,35)15-20)40(22-11-18(32)10-19(33)12-22)27(42)13-21-5-6-26(41)39(21)25-9-17(16-36)7-8-37-25/h1-4,7-12,20-21,28H,5-6,13-15H2,(H,38,43)/t21-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50300929
PNG
((S)-2-amino-3-(4-(4-amino-6-(biphenyl-2-ylmethylam...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1nc(N)nc(NCc2ccccc2-c2ccccc2)n1)C(O)=O |r|
Show InChI InChI=1S/C25H24N6O2/c26-21(23(32)33)14-16-10-12-18(13-11-16)22-29-24(27)31-25(30-22)28-15-19-8-4-5-9-20(19)17-6-2-1-3-7-17/h1-13,21H,14-15,26H2,(H,32,33)(H3,27,28,29,30,31)/t21-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465388
PNG
(CHEMBL4292864)
Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1nccc(n1)C#N |r|
Show InChI InChI=1S/C29H23ClF4N6O4/c30-22-4-2-1-3-21(22)25(26(43)37-18-12-29(33,34)13-18)39(19-8-15(31)7-16(32)9-19)24(42)11-20-10-23(41)27(44)40(20)28-36-6-5-17(14-35)38-28/h1-9,18,20,23,25,41H,10-13H2,(H,37,43)/t20-,23-,25-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132G mutant (unknown origin)

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465386
PNG
(CHEMBL4289061)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H25ClF3N5O3/c31-24-7-2-1-6-23(24)28(29(42)37-20-15-30(33,34)16-20)39(21-5-3-4-19(32)13-21)27(41)14-22-8-9-26(40)38(22)25-12-18(17-35)10-11-36-25/h1-7,10-13,20,22,28H,8-9,14-16H2,(H,37,42)/t22-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465394
PNG
(CHEMBL4278793)
Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O4/c31-23-4-2-1-3-22(23)27(28(43)38-19-13-30(34,35)14-19)40(20-9-17(32)8-18(33)10-20)26(42)12-21-11-24(41)29(44)39(21)25-7-16(15-36)5-6-37-25/h1-10,19,21,24,27,41H,11-14H2,(H,38,43)/t21-,24-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465389
PNG
(CHEMBL4282267)
Show SMILES NS(=O)(=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H26ClF3N6O5S/c31-24-4-2-1-3-23(24)28(29(43)38-19-14-30(33,34)15-19)40(21-10-18(32)11-22(12-21)46(36,44)45)27(42)13-20-5-6-26(41)39(20)25-9-17(16-35)7-8-37-25/h1-4,7-12,19-20,28H,5-6,13-15H2,(H,38,43)(H2,36,44,45)/t20-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132S mutant (unknown origin)

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132S mutant in human HCCC-9810 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluore...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465389
PNG
(CHEMBL4282267)
Show SMILES NS(=O)(=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H26ClF3N6O5S/c31-24-4-2-1-3-23(24)28(29(43)38-19-14-30(33,34)15-19)40(21-10-18(32)11-22(12-21)46(36,44)45)27(42)13-20-5-6-26(41)39(20)25-9-17(16-35)7-8-37-25/h1-4,7-12,19-20,28H,5-6,13-15H2,(H,38,43)(H2,36,44,45)/t20-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132L mutant (unknown origin)

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50300932
PNG
((S)-2-amino-3-(4-(4-amino-6-((4'-methylbiphenyl-4-...)
Show SMILES Cc1ccc(cc1)-c1ccc(CNc2nc(N)nc(n2)-c2ccc(C[C@H](N)C(O)=O)cc2)cc1 |r|
Show InChI InChI=1S/C26H26N6O2/c1-16-2-8-19(9-3-16)20-10-6-18(7-11-20)15-29-26-31-23(30-25(28)32-26)21-12-4-17(5-13-21)14-22(27)24(33)34/h2-13,22H,14-15,27H2,1H3,(H,33,34)(H3,28,29,30,31,32)/t22-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human COR-L105 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50300935
PNG
((S)-3-{4-[4-(1-Adamantan-1-yl-ethylamino)-6-amino-...)
Show SMILES CC(Nc1nc(N)nc(n1)-c1ccc(C[C@H](N)C(O)=O)cc1)C12CC3CC(CC(C3)C1)C2 |r,TLB:1:22:25:29.27.28,THB:27:26:23:29.28.30,27:28:25.26.31:23,30:28:25:31.22.23,30:22:25:29.27.28|
Show InChI InChI=1S/C24H32N6O2/c1-13(24-10-15-6-16(11-24)8-17(7-15)12-24)27-23-29-20(28-22(26)30-23)18-4-2-14(3-5-18)9-19(25)21(31)32/h2-5,13,15-17,19H,6-12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t13?,15?,16?,17?,19-,24?/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043509
PNG
(CHEMBL3355508)
Show SMILES OCCN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C22H22N2O4S/c25-16-15-24(17-18-7-3-1-4-8-18)22(26)19-11-13-21(14-12-19)29(27,28)23-20-9-5-2-6-10-20/h1-14,23,25H,15-17H2
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS an...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043616
PNG
(CHEMBL3355497)
Show SMILES CN(Cc1ccc(CCC(O)=O)cc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C24H24N2O5S/c1-26(17-19-9-7-18(8-10-19)11-16-23(27)28)24(29)20-12-14-22(15-13-20)32(30,31)25-21-5-3-2-4-6-21/h2-10,12-15,25H,11,16-17H2,1H3,(H,27,28)
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043623
PNG
(CHEMBL3355491)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C22H22N2O3S/c1-17-7-6-10-20(15-17)23-28(26,27)21-13-11-19(12-14-21)22(25)24(2)16-18-8-4-3-5-9-18/h3-15,23H,16H2,1-2H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043419
PNG
(CHEMBL3355515)
Show SMILES O=S(=O)(Nc1ccccc1)c1ccc(cc1)-c1nccn1Cc1ccccc1
Show InChI InChI=1S/C22H19N3O2S/c26-28(27,24-20-9-5-2-6-10-20)21-13-11-19(12-14-21)22-23-15-16-25(22)17-18-7-3-1-4-8-18/h1-16,24H,17H2
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043625
PNG
(CHEMBL3355489)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C21H19FN2O3S/c1-24(15-16-6-3-2-4-7-16)21(25)17-10-12-20(13-11-17)28(26,27)23-19-9-5-8-18(22)14-19/h2-14,23H,15H2,1H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type IDH1 (unknown origin) using DL-isocitrate as substrate after 16 hrs in presence of NADPH by diaphorase/resazurin coupled fluo...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50300934
PNG
((2S)-2-amino-3-(4-(4-amino-6-(1-(biphenyl-4-yl)eth...)
Show SMILES CC(Nc1nc(N)nc(n1)-c1ccc(C[C@H](N)C(O)=O)cc1)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H26N6O2/c1-16(18-11-13-20(14-12-18)19-5-3-2-4-6-19)29-26-31-23(30-25(28)32-26)21-9-7-17(8-10-21)15-22(27)24(33)34/h2-14,16,22H,15,27H2,1H3,(H,33,34)(H3,28,29,30,31,32)/t16?,22-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50243613
PNG
((S)-2-Amino-3-(4-(4-amino-6-((naphthalene-2-ylmeth...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1nc(N)nc(NCc2ccc3ccccc3c2)n1)C(O)=O |r|
Show InChI InChI=1S/C23H22N6O2/c24-19(21(30)31)12-14-5-9-17(10-6-14)20-27-22(25)29-23(28-20)26-13-15-7-8-16-3-1-2-4-18(16)11-15/h1-11,19H,12-13,24H2,(H,30,31)(H3,25,26,27,28,29)/t19-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50243020
PNG
((S)-2-amino-3-(4-(4-amino-6-((R)-1-(naphthalen-2-y...)
Show SMILES C[C@@H](Nc1nc(N)nc(n1)-c1ccc(C[C@H](N)C(O)=O)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20+/m1/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043617
PNG
(CHEMBL3355496)
Show SMILES COCCOc1ccc(CN(C)C(=O)c2ccc(cc2)S(=O)(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C24H26N2O5S/c1-26(18-19-8-12-22(13-9-19)31-17-16-30-2)24(27)20-10-14-23(15-11-20)32(28,29)25-21-6-4-3-5-7-21/h3-15,25H,16-18H2,1-2H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465391
PNG
(CHEMBL4277931)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCCN1c1ncccn1 |r|
Show InChI InChI=1S/C28H27ClF3N5O2/c29-23-10-2-1-9-22(23)25(26(39)35-19-16-28(31,32)17-19)37(21-7-3-6-18(30)14-21)24(38)15-20-8-4-13-36(20)27-33-11-5-12-34-27/h1-3,5-7,9-12,14,19-20,25H,4,8,13,15-17H2,(H,35,39)/t20-,25-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043609
PNG
(CHEMBL3355501)
Show SMILES CN(CC1CCN(CC1)C(=O)OC(C)(C)C)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C25H33N3O5S/c1-25(2,3)33-24(30)28-16-14-19(15-17-28)18-27(4)23(29)20-10-12-22(13-11-20)34(31,32)26-21-8-6-5-7-9-21/h5-13,19,26H,14-18H2,1-4H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50300930
PNG
((S)-2-amino-3-(4-(4-amino-6-(biphenyl-3-ylmethylam...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1nc(N)nc(NCc2cccc(c2)-c2ccccc2)n1)C(O)=O |r|
Show InChI InChI=1S/C25H24N6O2/c26-21(23(32)33)14-16-9-11-19(12-10-16)22-29-24(27)31-25(30-22)28-15-17-5-4-8-20(13-17)18-6-2-1-3-7-18/h1-13,21H,14-15,26H2,(H,32,33)(H3,27,28,29,30,31)/t21-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043416
PNG
(CHEMBL3355482)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C21H20N2O3S/c1-23(16-17-8-4-2-5-9-17)21(24)18-12-14-20(15-13-18)27(25,26)22-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465393
PNG
(CHEMBL4281172)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(F)ccn1 |r|
Show InChI InChI=1S/C29H25ClF4N4O3/c30-23-7-2-1-6-22(23)27(28(41)36-19-15-29(33,34)16-19)38(20-5-3-4-17(31)12-20)26(40)14-21-8-9-25(39)37(21)24-13-18(32)10-11-35-24/h1-7,10-13,19,21,27H,8-9,14-16H2,(H,36,41)/t21-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465395
PNG
(CHEMBL4285854)
Show SMILES COC(=O)N1CCC[C@H]1CC(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r|
Show InChI InChI=1S/C26H27ClF3N3O4/c1-37-25(36)32-11-5-8-18(32)13-22(34)33(19-7-4-6-16(28)12-19)23(20-9-2-3-10-21(20)27)24(35)31-17-14-26(29,30)15-17/h2-4,6-7,9-10,12,17-18,23H,5,8,11,13-15H2,1H3,(H,31,35)/t18-,23-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50300936
PNG
((S)-2-amino-3-(4-(4-amino-6-((S)-1-(naphthalen-2-y...)
Show SMILES C[C@H](Nc1nc(N)nc(n1)-c1ccc(C[C@H](N)C(O)=O)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465392
PNG
(CHEMBL4285677)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1ncccn1 |r|
Show InChI InChI=1S/C28H25ClF3N5O3/c29-22-8-2-1-7-21(22)25(26(40)35-18-15-28(31,32)16-18)36(19-6-3-5-17(30)13-19)24(39)14-20-9-10-23(38)37(20)27-33-11-4-12-34-27/h1-8,11-13,18,20,25H,9-10,14-16H2,(H,35,40)/t20-,25-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465385
PNG
(CHEMBL4282455)
Show SMILES COC(=O)NCC(=O)N([C@H](C(=O)NC1CCCCC1)c1ccccc1C)c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H30FN3O4/c1-17-9-6-7-14-21(17)23(24(31)28-19-11-4-3-5-12-19)29(20-13-8-10-18(26)15-20)22(30)16-27-25(32)33-2/h6-10,13-15,19,23H,3-5,11-12,16H2,1-2H3,(H,27,32)(H,28,31)/t23-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))		BDBM50300940
PNG
((S)-2-amino-3-(4-(4-amino-6-(methyl((R)-1-(naphtha...)
Show SMILES C[C@@H](N(C)c1nc(N)nc(n1)-c1ccc(C[C@H](N)C(O)=O)cc1)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H26N6O2/c1-15(19-12-11-17-5-3-4-6-20(17)14-19)31(2)25-29-22(28-24(27)30-25)18-9-7-16(8-10-18)13-21(26)23(32)33/h3-12,14-15,21H,13,26H2,1-2H3,(H,32,33)(H2,27,28,29,30)/t15-,21+/m1/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TPH1 by continuous fluorescence assay

Bioorg Med Chem Lett 19: 5229-32 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.005
BindingDB Entry DOI: 10.7270/Q2MS3SV0
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043624
PNG
(CHEMBL3355490)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C21H19ClN2O3S/c1-24(15-16-6-3-2-4-7-16)21(25)17-10-12-20(13-11-17)28(26,27)23-19-9-5-8-18(22)14-19/h2-14,23H,15H2,1H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043501
PNG
(CHEMBL3355509)
Show SMILES O=C(N(CCC#N)Cc1ccccc1)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C23H21N3O3S/c24-16-7-17-26(18-19-8-3-1-4-9-19)23(27)20-12-14-22(15-13-20)30(28,29)25-21-10-5-2-6-11-21/h1-6,8-15,25H,7,17-18H2
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043631
PNG
(CHEMBL3355483)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1F
Show InChI InChI=1S/C21H19FN2O3S/c1-24(15-16-7-3-2-4-8-16)21(25)17-11-13-18(14-12-17)28(26,27)23-20-10-6-5-9-19(20)22/h2-14,23H,15H2,1H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465391
PNG
(CHEMBL4277931)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCCN1c1ncccn1 |r|
Show InChI InChI=1S/C28H27ClF3N5O2/c29-23-10-2-1-9-22(23)25(26(39)35-19-16-28(31,32)17-19)37(21-7-3-6-18(30)14-21)24(38)15-20-8-4-13-36(20)27-33-11-5-12-34-27/h1-3,5-7,9-12,14,19-20,25H,4,8,13,15-17H2,(H,35,39)/t20-,25-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))		BDBM50043618
PNG
(CHEMBL3355495)
Show SMILES CCc1ccc(CN(C)C(=O)c2ccc(cc2)S(=O)(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C23H24N2O3S/c1-3-18-9-11-19(12-10-18)17-25(2)23(26)20-13-15-22(16-14-20)29(27,28)24-21-7-5-4-6-8-21/h4-16,24H,3,17H2,1-2H3
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in prese...

ACS Med Chem Lett 6: 53-7 (2015)


Article DOI: 10.1021/ml500242y
BindingDB Entry DOI: 10.7270/Q2SQ9207
More data for this
Ligand-Target Pair
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