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Compile Data Set for Download or QSAR

Found 1588 hits with Last Name = 'ouvry' 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116650
BindingDB Entry DOI: 10.7270/Q2CZ3C45
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606735
PNG
(CHEMBL5219718 | US11731973, Example 3)
Show SMILES CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc23)CCC1
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0.300n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50589183
PNG
(CHEMBL5180158)
Show SMILES CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)S(=O)(=O)c2ccc(F)cc2C1 |r|
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0.360n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116650
BindingDB Entry DOI: 10.7270/Q2CZ3C45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606737
PNG
(CHEMBL5218727 | US11731973, Example 5)
Show SMILES CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12 |r|
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0.400n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606738
PNG
(CHEMBL5218590 | US11731973, Example 6)
Show SMILES CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc12
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0.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606740
PNG
(CHEMBL5220536 | US11731973, Example 30)
Show SMILES CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc23)CCC1
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0.580n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606739
PNG
(CHEMBL5220152 | US11731973, Example 7)
Show SMILES CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
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0.600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613740
PNG
(3-(2-aminobenzoxazol-5-yl)-1-(2,2- dimethylbutyl)-...)
Show SMILES CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
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0.600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606742
PNG
(CHEMBL5220948 | US11731973, Example 9)
Show SMILES CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc23)CSC1
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0.600n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613743
PNG
(1-(2,2-dimethylpropyl)-3-(2- ethylaminobenzoxazol-...)
Show SMILES CCNc1nc2cc(ccc2o1)-c1nn(CC(C)(C)C)c2nc(N)nc(N)c12
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0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606736
PNG
(CHEMBL5218916 | US11731973, Example 10)
Show SMILES CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc12
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0.800n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50606741
PNG
(CHEMBL5219710 | US11731973, Example 1)
Show SMILES CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 |r|
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0.800n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613734
PNG
(3-(2-amino-6-fluorobenzoxazol-5-yl)- 1-((S)-1,3-di...)
Show SMILES CC(C)C[C@H](C)n1nc(-c2cc3nc(N)oc3cc2F)c2c(N)nc(N)nc12 |r|
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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM315477
PNG
(US10172858, Table 1.1 | US10172858, Table 1.22)
Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
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1n/an/an/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...


ACS Med Chem Lett 10: 1561-1567 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613745
PNG
((+)-3-(2-aminobenzoxazol-5-yl)-1- ((S)-2-methyl-2-...)
Show SMILES CC(C)(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12)[C@@H]1CCCO1 |r|
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1.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613744
PNG
(3-(2-aminobenzoxazol-5-yl)-1-(2,2- dimethylbut-3-e...)
Show SMILES CC(C)(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12)C=C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613746
PNG
(3-(2-aminobenzoxazol-5-yl)-1-(2,2- dimethylbut-3-y...)
Show SMILES CC(C)(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12)C#C
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1.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613736
PNG
(3-(2-amino-6-fluorobenzoxazol-5-yl)- 1-(1-methylcy...)
Show SMILES CC1(Cn2nc(-c3cc4nc(N)oc4cc3F)c3c(N)nc(N)nc23)CCC1
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1.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613748
PNG
(3-[4,6-diamino-3-(2- aminobenzoxazol-5-yl)pyrazolo...)
Show SMILES CC(C)(CO)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
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1.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534816
PNG
(CHEMBL4591500)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2[C@@H](C)CN(C[C@H]2C)C(C)=O)cc1 |r|
Show InChI InChI=1S/C27H37N7O3/c1-19-17-32(21(3)35)18-20(2)33(19)15-16-37-24-7-5-22(6-8-24)23-11-13-31(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+
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1.60n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613749
PNG
(3-(2-aminobenzoxazol-5-yl)-1-(2- methyl-2-methylsu...)
Show SMILES CSC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
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1.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613750
PNG
(3-(2-amino-4-chlorobenzoxazol-5-yl)- 1-(2,2-dimeth...)
Show SMILES CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2Cl)c2c(N)nc(N)nc12
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1.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM582476
PNG
(5-(2-aminobenzoxazol-5-yl)-7-isobutyl-7-methyl-6, ...)
Show SMILES CC(C)C[C@]1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1 |r|
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
The model for screening the inhibitory activity of the molecules on mTOR was developed with the LANTHASCREEN™ technology (Lifetechnologies). The reac...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2XP78RQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613751
PNG
(3-(2-amino-6-methoxybenzoxazol-5- yl)-1-(2,2-dimet...)
Show SMILES COc1cc2oc(N)nc2cc1-c1nn(CC(C)(C)C)c2nc(N)nc(N)c12
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2.10n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613752
PNG
(2-[4,6-diamino-1-(2,2- dimethylpropyl)-1H-pyrazolo...)
Show SMILES CC(C)(C)Cn1nc(-c2cc3cc(O)cnc3[nH]2)c2c(N)nc(N)nc12
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2.30n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM582489
PNG
(5-(2-aminobenzoxazol-5-yl)-7-isobutyl-7-methyl-6,7...)
Show SMILES CC(C)CC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1 |w:4.3|
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Assay Description
The model for screening the inhibitory activity of the molecules on mTOR was developed with the LANTHASCREEN™ technology (Lifetechnologies). The reac...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2XP78RQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613753
PNG
(3-(2-amino-6-methoxybenzoxazol-5- yl)-1-(2,2-dimet...)
Show SMILES CCC(C)(C)Cn1nc(-c2cc3nc(N)oc3cc2OC)c2c(N)nc(N)nc12
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2.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534829
PNG
(CHEMBL4447492)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(CCN2CCN(C)C(=O)[C@H]2C)cc1 |r|
Show InChI InChI=1S/C25H33N7O2/c1-18-24(33)29(2)16-17-30(18)13-10-19-4-6-20(7-5-19)21-11-14-31(15-12-21)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,21H,10-17H2,1-3H3/t18-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM582479
PNG
(5-(2-aminobenzoxazol-5-yl)-7-methyl-7-methylsulfan...)
Show SMILES CSCC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1
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3.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
The model for screening the inhibitory activity of the molecules on mTOR was developed with the LANTHASCREEN™ technology (Lifetechnologies). The reac...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2XP78RQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50529395
PNG
(CHEMBL4529672 | US11731973, Example 21)
Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)
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3.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613755
PNG
(3-(2-aminobenzoxazol-5-yl)-1-(2- ethyl-2-methanesu...)
Show SMILES CCC(CC)(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12)S(C)(=O)=O
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3.90n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534814
PNG
(CHEMBL4466676)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCCN2CCN(C)C(=O)[C@H]2C)cc1 |r|
Show InChI InChI=1S/C26H35N7O3/c1-19-25(34)30(2)16-17-31(19)13-4-18-36-22-7-5-20(6-8-22)21-11-14-32(15-12-21)24-10-9-23-27-28-26(35-3)33(23)29-24/h5-10,19,21H,4,11-18H2,1-3H3/t19-/m1/s1
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4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50529395
PNG
(CHEMBL4529672 | US11731973, Example 21)
Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12
Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)
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4n/an/an/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...


ACS Med Chem Lett 10: 1561-1567 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260093
PNG
(CHEMBL4078100)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1 |r|
Show InChI InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
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5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534827
PNG
(CHEMBL4460682)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2C[C@H](C)N([C@H](C)C2)C(C)=O)cc1 |r|
Show InChI InChI=1S/C27H37N7O3/c1-19-17-31(18-20(2)33(19)21(3)35)15-16-37-24-7-5-22(6-8-24)23-11-13-32(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+
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5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613756
PNG
(3-(2-aminobenzoxazol-5-yl)-4-chloro- 1-isobutyl-1H...)
Show SMILES CC(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12
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5.80n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50529393
PNG
(CHEMBL4564479 | US11731973, Example 24)
Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cnc(N)nc12
Show InChI InChI=1S/C15H15N7O/c1-7(2)22-13-9(6-18-14(16)20-13)12(21-22)8-3-4-11-10(5-8)19-15(17)23-11/h3-7H,1-2H3,(H2,17,19)(H2,16,18,20)
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6n/an/an/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...


ACS Med Chem Lett 10: 1561-1567 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50529393
PNG
(CHEMBL4564479 | US11731973, Example 24)
Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cnc(N)nc12
Show InChI InChI=1S/C15H15N7O/c1-7(2)22-13-9(6-18-14(16)20-13)12(21-22)8-3-4-11-10(5-8)19-15(17)23-11/h3-7H,1-2H3,(H2,17,19)(H2,16,18,20)
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6.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534823
PNG
(CHEMBL4593653)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCCCN2CCN(C)C(=O)[C@H]2C)cc1 |r|
Show InChI InChI=1S/C27H37N7O3/c1-20-26(35)31(2)17-18-32(20)14-4-5-19-37-23-8-6-21(7-9-23)22-12-15-33(16-13-22)25-11-10-24-28-29-27(36-3)34(24)30-25/h6-11,20,22H,4-5,12-19H2,1-3H3/t20-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534828
PNG
(CHEMBL4448398)
Show SMILES C[C@H]1N(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(n3n2)C(F)(F)F)CCN(C)C1=O |r|
Show InChI InChI=1S/C25H30F3N7O2/c1-17-23(36)32(2)13-14-33(17)15-16-37-20-5-3-18(4-6-20)19-9-11-34(12-10-19)22-8-7-21-29-30-24(25(26,27)28)35(21)31-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
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7.90n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534815
PNG
(CHEMBL4457035)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2[C@H](C)CN(C)C(=O)[C@H]2C)cc1 |r|
Show InChI InChI=1S/C26H35N7O3/c1-18-17-30(3)25(34)19(2)32(18)15-16-36-22-7-5-20(6-8-22)21-11-13-31(14-12-21)24-10-9-23-27-28-26(35-4)33(23)29-24/h5-10,18-19,21H,11-17H2,1-4H3/t18-,19-/m1/s1
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7.90n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM582490
PNG
(5-(2-aminobenzoxazol-5-yl)-7-methyl-7-methylsulfan...)
Show SMILES CSC[C@@]1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1 |r|
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8n/an/an/an/an/an/an/an/a


TBA

Assay Description
The model for screening the inhibitory activity of the molecules on mTOR was developed with the LANTHASCREEN™ technology (Lifetechnologies). The reac...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2XP78RQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM613758
PNG
(3-(2-amino-6-chlorobenzoxazol-5-yl)- 1-((S)-1,2-di...)
Show SMILES CC(C)[C@H](C)n1nc(-c2cc3nc(N)oc3cc2Cl)c2c(N)nc(N)nc12 |r|
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8.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM582482
PNG
(5-(2-aminobenzoxazol-5-yl)-7-methyl-7-propyl-6, 7-...)
Show SMILES CCCC1(C)CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1
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8.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
The model for screening the inhibitory activity of the molecules on mTOR was developed with the LANTHASCREEN™ technology (Lifetechnologies). The reac...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2XP78RQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534813
PNG
(CHEMBL4453435)
Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(cc1)N1CC(CN2CCN(C)C(=O)[C@H]2C)C1 |r|
Show InChI InChI=1S/C27H36N8O2/c1-19-26(36)31(2)14-15-33(19)16-20-17-34(18-20)23-6-4-21(5-7-23)22-10-12-32(13-11-22)25-9-8-24-28-29-27(37-3)35(24)30-25/h4-9,19-20,22H,10-18H2,1-3H3/t19-/m1/s1
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10n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50529398
PNG
(CHEMBL4549761 | US11731973, Example 31)
Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12
Show InChI InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)
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10n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G6B
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50529398
PNG
(CHEMBL4549761 | US11731973, Example 31)
Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12
Show InChI InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)
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10n/an/an/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...


ACS Med Chem Lett 10: 1561-1567 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50529407
PNG
(CHEMBL4572049)
Show SMILES CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12
Show InChI InChI=1S/C16H16ClN7O/c1-2-3-6-24-14-11(13(17)21-15(18)22-14)12(23-24)8-4-5-10-9(7-8)20-16(19)25-10/h4-5,7H,2-3,6H2,1H3,(H2,19,20)(H2,18,21,22)
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11n/an/an/an/an/an/an/an/a



Nestl� Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...


ACS Med Chem Lett 10: 1561-1567 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM582478
PNG
(5-(2-aminobenzoxazol-5-yl)-7-isobutyl-6, 7-dihydro...)
Show SMILES CC(C)CC1CN(c2c1ncnc2N)c1ccc2oc(N)nc2c1
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11.7n/an/an/an/an/an/an/an/a


TBA

Assay Description
The model for screening the inhibitory activity of the molecules on mTOR was developed with the LANTHASCREEN™ technology (Lifetechnologies). The reac...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2XP78RQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50534819
PNG
(CHEMBL4470311)
Show SMILES CSc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1 |r|
Show InChI InChI=1S/C25H33N7O2S/c1-18-24(33)29(2)14-15-30(18)16-17-34-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(35-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
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13n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
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