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Compile Data Set for Download or QSAR

Found 217 hits with Last Name = 'barros' and Initial = 'd'   
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
Gamma-aminobutyric acid receptor subunit alpha-1


(Rattus norvegicus (Rat))
BDBM50118406
PNG
(2-(3-Bromo-phenyl)-6-methyl-chromen-4-one | 6-Meth...)
Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1cccc(Br)c1
Show InChI InChI=1S/C16H11BrO2/c1-10-5-6-15-13(7-10)14(18)9-16(19-15)11-3-2-4-12(17)8-11/h2-9H,1H3
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13.3n/an/an/an/an/an/an/an/a



Instituto de Biología Celular

Curated by PDSP Ki Database




Biochem Biophys Res Commun 262: 643-6 (1999)


Article DOI: 10.1006/bbrc.1999.1273
BindingDB Entry DOI: 10.7270/Q2VT1QMS
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Rattus norvegicus (Rat))
BDBM50118406
PNG
(2-(3-Bromo-phenyl)-6-methyl-chromen-4-one | 6-Meth...)
Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1cccc(Br)c1
Show InChI InChI=1S/C16H11BrO2/c1-10-5-6-15-13(7-10)14(18)9-16(19-15)11-3-2-4-12(17)8-11/h2-9H,1H3
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14.1n/an/an/an/an/an/an/an/a



Instituto de Biología Celular

Curated by PDSP Ki Database




Biochem Biophys Res Commun 262: 643-6 (1999)


Article DOI: 10.1006/bbrc.1999.1273
BindingDB Entry DOI: 10.7270/Q2VT1QMS
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Rattus norvegicus (Rat))
BDBM50118406
PNG
(2-(3-Bromo-phenyl)-6-methyl-chromen-4-one | 6-Meth...)
Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1cccc(Br)c1
Show InChI InChI=1S/C16H11BrO2/c1-10-5-6-15-13(7-10)14(18)9-16(19-15)11-3-2-4-12(17)8-11/h2-9H,1H3
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18.5n/an/an/an/an/an/an/an/a



Instituto de Biología Celular

Curated by PDSP Ki Database




Biochem Biophys Res Commun 262: 643-6 (1999)


Article DOI: 10.1006/bbrc.1999.1273
BindingDB Entry DOI: 10.7270/Q2VT1QMS
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1


(Rattus norvegicus (Rat))
BDBM50118406
PNG
(2-(3-Bromo-phenyl)-6-methyl-chromen-4-one | 6-Meth...)
Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1cccc(Br)c1
Show InChI InChI=1S/C16H11BrO2/c1-10-5-6-15-13(7-10)14(18)9-16(19-15)11-3-2-4-12(17)8-11/h2-9H,1H3
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51n/an/an/an/an/an/an/an/a



Instituto de Biología Celular

Curated by PDSP Ki Database




Biochem Biophys Res Commun 262: 643-6 (1999)


Article DOI: 10.1006/bbrc.1999.1273
BindingDB Entry DOI: 10.7270/Q2VT1QMS
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)
BDBM23232
PNG
(1,2,5-oxadiazole, OXD1 | 4-hydroxy-1,2,5-oxadiazol...)
Show SMILES OC(=O)c1no[nH]c1=O
Show InChI InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
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210 -38.1 650n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...


J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase


(Plasmodium falciparum)
BDBM23251
PNG
(1,2,5-Thiadiazole, TDA1 | 4-hydroxy-1,2,5-thiadiaz...)
Show SMILES OC(=O)c1ns[nH]c1=O
Show InChI InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
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290 -37.3 140n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...


J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase


(Plasmodium falciparum)
BDBM23242
PNG
(1,2(1,5)-Isoxazole, IOA1 | 3-hydroxy-1,2-oxazole-4...)
Show SMILES OC(=O)c1co[nH]c1=O
Show InChI InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
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470 -36.1 1.10E+3n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...


J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50320887
PNG
(3-(2-Chloro-6-fluoro-benzyl)-5-(2,4-dichlorobenzyl...)
Show SMILES Fc1cccc(Cl)c1CN1C(=O)S\C(=C/c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C17H9Cl3FNO2S/c18-10-5-4-9(13(20)7-10)6-15-16(23)22(17(24)25-15)8-11-12(19)2-1-3-14(11)21/h1-7H,8H2/b15-6-
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4.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50320886
PNG
(3-(2-Bromo-benzyl)-5-(4-methanesulfonyl-benzyliden...)
Show SMILES CS(=O)(=O)c1ccc(\C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1
Show InChI InChI=1S/C18H14BrNO4S2/c1-26(23,24)14-8-6-12(7-9-14)10-16-17(21)20(18(22)25-16)11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b16-10-
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7.30E+3n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50320884
PNG
(3-(3-Chloro-benzyl)-5-(4-methanesulfonyl-benzylide...)
Show SMILES CS(=O)(=O)c1ccc(\C=C2/SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1
Show InChI InChI=1S/C18H14ClNO4S2/c1-26(23,24)15-7-5-12(6-8-15)10-16-17(21)20(18(22)25-16)11-13-3-2-4-14(19)9-13/h2-10H,11H2,1H3/b16-10-
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4.30E+4n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50320885
PNG
(5-Bipheny-4-ylmethylene-3-(3-chloro-benzyl)-thiazo...)
Show SMILES Clc1cccc(CN2C(=O)S\C(=C/c3ccc(cc3)-c3ccccc3)C2=O)c1
Show InChI InChI=1S/C23H16ClNO2S/c24-20-8-4-5-17(13-20)15-25-22(26)21(28-23(25)27)14-16-9-11-19(12-10-16)18-6-2-1-3-7-18/h1-14H,15H2/b21-14-
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4.36E+4n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8136
PNG
(N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{pyrazolo[1...)
Show SMILES C1COc2cc(Nc3nccc(n3)-c3cnn4ncccc34)ccc2O1
Show InChI InChI=1S/C18H14N6O2/c1-2-15-13(11-21-24(15)20-6-1)14-5-7-19-18(23-14)22-12-3-4-16-17(10-12)26-9-8-25-16/h1-7,10-11H,8-9H2,(H,19,22,23)
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n/an/a 1n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8146
PNG
(N-(3,5-dimethylphenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C18H16N6/c1-12-8-13(2)10-14(9-12)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
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n/an/a 1n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8128
PNG
(N-(3-methoxyphenyl)-4-{pyrazolo[1,5-a]pyridazin-3-...)
Show SMILES COc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C17H14N6O/c1-24-13-5-2-4-12(10-13)21-17-18-9-7-15(22-17)14-11-20-23-16(14)6-3-8-19-23/h2-11H,1H3,(H,18,21,22)
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n/an/a 2n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8137
PNG
(N-(3,4-difluorophenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Fc1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1F
Show InChI InChI=1S/C16H10F2N6/c17-12-4-3-10(8-13(12)18)22-16-19-7-5-14(23-16)11-9-21-24-15(11)2-1-6-20-24/h1-9H,(H,19,22,23)
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n/an/a 2n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8146
PNG
(N-(3,5-dimethylphenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C18H16N6/c1-12-8-13(2)10-14(9-12)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
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n/an/a 3.20n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8126
PNG
(N-phenyl-4-{pyrazolo[1,5-a]pyridazin-3-yl}pyrimidi...)
Show SMILES N(c1ccccc1)c1nccc(n1)-c1cnn2ncccc12
Show InChI InChI=1S/C16H12N6/c1-2-5-12(6-3-1)20-16-17-10-8-14(21-16)13-11-19-22-15(13)7-4-9-18-22/h1-11H,(H,17,20,21)
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n/an/a 5n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 5n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR assessed as inhibition of 4EBP1 phosphorylation after 30 mins by TR-FRET analysis


J Med Chem 57: 4834-48 (2014)


Article DOI: 10.1021/jm500361r
BindingDB Entry DOI: 10.7270/Q2CJ8G1T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8136
PNG
(N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{pyrazolo[1...)
Show SMILES C1COc2cc(Nc3nccc(n3)-c3cnn4ncccc34)ccc2O1
Show InChI InChI=1S/C18H14N6O2/c1-2-15-13(11-21-24(15)20-6-1)14-5-7-19-18(23-14)22-12-3-4-16-17(10-12)26-9-8-25-16/h1-7,10-11H,8-9H2,(H,19,22,23)
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n/an/a 6.30n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8128
PNG
(N-(3-methoxyphenyl)-4-{pyrazolo[1,5-a]pyridazin-3-...)
Show SMILES COc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C17H14N6O/c1-24-13-5-2-4-12(10-13)21-17-18-9-7-15(22-17)14-11-20-23-16(14)6-3-8-19-23/h2-11H,1H3,(H,18,21,22)
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n/an/a 10n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8137
PNG
(N-(3,4-difluorophenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Fc1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1F
Show InChI InChI=1S/C16H10F2N6/c17-12-4-3-10(8-13(12)18)22-16-19-7-5-14(23-16)11-9-21-24-15(11)2-1-6-20-24/h1-9H,(H,19,22,23)
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n/an/a 10n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50506295
PNG
(GW801372X)
Show SMILES COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(OC)c1
Show InChI InChI=1S/C18H16N6O2/c1-25-13-8-12(9-14(10-13)26-2)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
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n/an/a 13n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 13n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human PI3K-delta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis


J Med Chem 57: 4834-48 (2014)


Article DOI: 10.1021/jm500361r
BindingDB Entry DOI: 10.7270/Q2CJ8G1T
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50506295
PNG
(GW801372X)
Show SMILES COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(OC)c1
Show InChI InChI=1S/C18H16N6O2/c1-25-13-8-12(9-14(10-13)26-2)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
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n/an/a 16n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50506295
PNG
(GW801372X)
Show SMILES COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(OC)c1
Show InChI InChI=1S/C18H16N6O2/c1-25-13-8-12(9-14(10-13)26-2)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
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n/an/a 20n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8126
PNG
(N-phenyl-4-{pyrazolo[1,5-a]pyridazin-3-yl}pyrimidi...)
Show SMILES N(c1ccccc1)c1nccc(n1)-c1cnn2ncccc12
Show InChI InChI=1S/C16H12N6/c1-2-5-12(6-3-1)20-16-17-10-8-14(21-16)13-11-19-22-15(13)7-4-9-18-22/h1-11H,(H,17,20,21)
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n/an/a 20n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human PI3K-alpha assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis


J Med Chem 57: 4834-48 (2014)


Article DOI: 10.1021/jm500361r
BindingDB Entry DOI: 10.7270/Q2CJ8G1T
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8197
PNG
(4-{6-methyl-2-phenylpyrazolo[1,5-a]pyridazin-3-yl}...)
Show SMILES Cc1ccc2c(c(nn2n1)-c1ccccc1)-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C24H17F3N6/c1-15-10-11-20-21(22(32-33(20)31-15)16-6-3-2-4-7-16)19-12-13-28-23(30-19)29-18-9-5-8-17(14-18)24(25,26)27/h2-14H,1H3,(H,28,29,30)
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n/an/a 40n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241780
PNG
(CHEMBL4105269)
Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Cl)cc1OCCOc21 |r|
Show InChI InChI=1S/C10H11BClNO4.ClH/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;/h3,7,14H,1-2,4,13H2;1H/t7-;/m1./s1
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n/an/a 46n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8189
PNG
(N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{2-[3-(trif...)
Show SMILES FC(F)(F)c1cccc(c1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1
Show InChI InChI=1S/C25H17F3N6O2/c26-25(27,28)16-4-1-3-15(13-16)23-22(19-5-2-9-30-34(19)33-23)18-8-10-29-24(32-18)31-17-6-7-20-21(14-17)36-12-11-35-20/h1-10,13-14H,11-12H2,(H,29,31,32)
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n/an/a 50n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8133
PNG
(N-(4-tert-butylphenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES CC(C)(C)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1
Show InChI InChI=1S/C20H20N6/c1-20(2,3)14-6-8-15(9-7-14)24-19-21-12-10-17(25-19)16-13-23-26-18(16)5-4-11-22-26/h4-13H,1-3H3,(H,21,24,25)
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n/an/a 50n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM8152
PNG
(4-{6-methoxypyrazolo[1,5-a]pyridazin-3-yl}-N-[3-(t...)
Show SMILES COc1ccc2c(cnn2n1)-c1ccnc(Nc2cccc(OC(F)(F)F)c2)n1
Show InChI InChI=1S/C18H13F3N6O2/c1-28-16-6-5-15-13(10-23-27(15)26-16)14-7-8-22-17(25-14)24-11-3-2-4-12(9-11)29-18(19,20)21/h2-10H,1H3,(H,22,24,25)
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n/an/a 50n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate af...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241754
PNG
(CHEMBL4077894)
Show SMILES Cl.CCOc1ccc(Cl)c2[C@@H](CN)OB(O)c12 |r|
Show InChI InChI=1S/C10H13BClNO3.ClH/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9;/h3-4,8,14H,2,5,13H2,1H3;1H/t8-;/m1./s1
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n/an/a 56n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM8128
PNG
(N-(3-methoxyphenyl)-4-{pyrazolo[1,5-a]pyridazin-3-...)
Show SMILES COc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C17H14N6O/c1-24-13-5-2-4-12(10-13)21-17-18-9-7-15(22-17)14-11-20-23-16(14)6-3-8-19-23/h2-11H,1H3,(H,18,21,22)
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n/an/a 63n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241778
PNG
(CHEMBL4086672)
Show SMILES Cl.COc1ccc(Br)c2[C@@H](CN)OB(O)c12 |r|
Show InChI InChI=1S/C9H11BBrNO3.ClH/c1-14-6-3-2-5(11)8-7(4-12)15-10(13)9(6)8;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1
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n/an/a 74n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241756
PNG
(CHEMBL4075879)
Show SMILES CCOc1ccc(Br)c2[C@@H](CN)OB(O)c12 |r|
Show InChI InChI=1S/C10H13BBrNO3/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9/h3-4,8,14H,2,5,13H2,1H3/t8-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241795
PNG
(CHEMBL4104309)
Show SMILES Cl.NCC1OB(O)c2c1c(Cl)ccc2OCCF
Show InChI InChI=1S/C10H12BClFNO3.ClH/c12-6-1-2-7(16-4-3-13)10-9(6)8(5-14)17-11(10)15;/h1-2,8,15H,3-5,14H2;1H
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n/an/a 76n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241792
PNG
(CHEMBL4102148)
Show SMILES CCOc1ccc(F)c2[C@@H](CN)OB(O)c12 |r|
Show InChI InChI=1S/C10H13BFNO3/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9/h3-4,8,14H,2,5,13H2,1H3/t8-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241791
PNG
(CHEMBL4082544)
Show SMILES OC(=O)C(F)(F)F.NCC1OB(O)c2c1c(Br)cc1OCCOc21
Show InChI InChI=1S/C10H11BBrNO4.C2HF3O2/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;3-2(4,5)1(6)7/h3,7,14H,1-2,4,13H2;(H,6,7)
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n/an/a 92n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 100n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human PI3K-gamma assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis


J Med Chem 57: 4834-48 (2014)


Article DOI: 10.1021/jm500361r
BindingDB Entry DOI: 10.7270/Q2CJ8G1T
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241782
PNG
(CHEMBL4081207)
Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Br)ccc2OCCO |r|
Show InChI InChI=1S/C10H13BBrNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1
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n/an/a 120n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241781
PNG
(CHEMBL4066833)
Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Br)cc1OCCOc21 |r|
Show InChI InChI=1S/C10H11BBrNO4.ClH/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;/h3,7,14H,1-2,4,13H2;1H/t7-;/m1./s1
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n/an/a 120n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50018265
PNG
(CHEMBL3290293)
Show SMILES Cn1cc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(cc4)C(C)(C)C#N)c3c2c1
Show InChI InChI=1S/C25H22N6O/c1-25(2,15-26)18-6-8-19(9-7-18)31-23-20-11-16(17-12-28-29(3)14-17)5-10-21(20)27-13-22(23)30(4)24(31)32/h5-14H,1-4H3
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n/an/a 126n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human PI3K-gamma assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis


J Med Chem 57: 4834-48 (2014)


Article DOI: 10.1021/jm500361r
BindingDB Entry DOI: 10.7270/Q2CJ8G1T
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241789
PNG
(CHEMBL4084478)
Show SMILES Cl.NCC1OB(O)c2c1c(Cl)cc1OCCOc21
Show InChI InChI=1S/C10H11BClNO4.ClH/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;/h3,7,14H,1-2,4,13H2;1H
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n/an/a 130n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241755
PNG
(CHEMBL4081755)
Show SMILES CCOc1cccc2[C@@H](CN)OB(O)c12 |r|
Show InChI InChI=1S/C10H14BNO3/c1-2-14-8-5-3-4-7-9(6-12)15-11(13)10(7)8/h3-5,9,13H,2,6,12H2,1H3/t9-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241772
PNG
(CHEMBL4105458)
Show SMILES Cl.NCC1OB(O)c2c1c(Br)ccc2OCCO
Show InChI InChI=1S/C10H13BBrNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H
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n/an/a 150n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241757
PNG
(CHEMBL4066786)
Show SMILES Cl.COc1ccc(Cl)c2[C@@H](CN)OB(O)c12 |r|
Show InChI InChI=1S/C9H11BClNO3.ClH/c1-14-6-3-2-5(11)8-7(4-12)15-10(13)9(6)8;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1
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n/an/a 150n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM8126
PNG
(N-phenyl-4-{pyrazolo[1,5-a]pyridazin-3-yl}pyrimidi...)
Show SMILES N(c1ccccc1)c1nccc(n1)-c1cnn2ncccc12
Show InChI InChI=1S/C16H12N6/c1-2-5-12(6-3-1)20-16-17-10-8-14(21-16)13-11-19-22-15(13)7-4-9-18-22/h1-11H,(H,17,20,21)
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n/an/a 158n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8133
PNG
(N-(4-tert-butylphenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES CC(C)(C)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1
Show InChI InChI=1S/C20H20N6/c1-20(2,3)14-6-8-15(9-7-14)24-19-21-12-10-17(25-19)16-13-23-26-18(16)5-4-11-22-26/h4-13H,1-3H3,(H,21,24,25)
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n/an/a 158n/an/an/an/an/an/a



Northeastern University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after ...


J Med Chem 63: 756-783 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01741
BindingDB Entry DOI: 10.7270/Q2PR809G
More data for this
Ligand-Target Pair
Leucine--tRNA ligase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50241769
PNG
(CHEMBL4090012)
Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Br)ccc2OCCCO |r|
Show InChI InChI=1S/C11H15BBrNO4.ClH/c13-7-2-3-8(17-5-1-4-15)11-10(7)9(6-14)18-12(11)16;/h2-3,9,15-16H,1,4-6,14H2;1H/t9-;/m1./s1
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n/an/a 160n/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...


J Med Chem 60: 8011-8026 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00631
BindingDB Entry DOI: 10.7270/Q2XD13TH
More data for this
Ligand-Target Pair
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