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9 similar compounds to monomer 50098252

Wt: 1095.3
BDBM50002713
Wt: 1101.3
BDBM50002716
Wt: 228.2
BDBM50063485
Wt: 276.2
BDBM50109658
Wt: 484.5
BDBM50063484
Wt: 462.5
BDBM50098251
Wt: 420.5
BDBM50098253
Wt: 370.4
BDBM50098249
Wt: 449.5
BDBM50098254

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 50002713,50002716,50063485,50109658,50063484,50098251,50098253,50098249,50098254   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Urotensin II receptor


(HUMAN)
BDBM50002716
PNG
(CHEMBL383996)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(cc2)C(C)(C)C)C(=O)N1)C(O)=O
Show InChI InChI=1S/C54H72N10O11S2/c1-30(2)45(53(74)75)64-52(73)43-29-77-76-28-42(62-46(67)36(56)26-44(65)66)51(72)60-39(23-31-13-7-6-8-14-31)48(69)61-41(25-33-27-57-37-16-10-9-15-35(33)37)50(71)58-38(17-11-12-22-55)47(68)59-40(49(70)63-43)24-32-18-20-34(21-19-32)54(3,4)5/h6-10,13-16,18-21,27,30,36,38-43,45,57H,11-12,17,22-26,28-29,55-56H2,1-5H3,(H,58,71)(H,59,68)(H,60,72)(H,61,69)(H,62,67)(H,63,70)(H,64,73)(H,65,66)(H,74,75)/t36-,38-,39-,40-,41-,42-,43-,45-/m0/s1
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9.10n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002713
PNG
(CHEMBL425467)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
Show InChI InChI=1S/C52H74N10O12S2/c1-28(2)42(51(73)74)61-49(71)40-27-75-76-52(3,4)43(62-44(66)34(54)25-41(64)65)50(72)59-38(22-29-12-6-5-7-13-29)46(68)58-39(24-31-26-55-35-15-9-8-14-33(31)35)48(70)56-36(16-10-11-21-53)45(67)57-37(47(69)60-40)23-30-17-19-32(63)20-18-30/h8-9,14-15,17-20,26,28-29,34,36-40,42-43,55,63H,5-7,10-13,16,21-25,27,53-54H2,1-4H3,(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,62,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43+/m0/s1
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155n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50109658
PNG
(2-Amino-3-(3-hydroxy-4-phenethyl-isoxazol-5-yl)-pr...)
Show SMILES N[C@@H](Cc1o[nH]c(=O)c1CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H16N2O4/c15-11(14(18)19)8-12-10(13(17)16-20-12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
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7.00E+4n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 5 using established second messenger assay systems.


J Med Chem 45: 988-91 (2002)


Article DOI: 10.1021/jm010443t
BindingDB Entry DOI: 10.7270/Q2M32V27
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50109658
PNG
(2-Amino-3-(3-hydroxy-4-phenethyl-isoxazol-5-yl)-pr...)
Show SMILES N[C@@H](Cc1o[nH]c(=O)c1CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H16N2O4/c15-11(14(18)19)8-12-10(13(17)16-20-12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
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9.20E+4n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 1 using established second messenger assay systems.


J Med Chem 45: 988-91 (2002)


Article DOI: 10.1021/jm010443t
BindingDB Entry DOI: 10.7270/Q2M32V27
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50063485
PNG
((S)-2-Amino-3-(4-butyl-3-hydroxy-isoxazol-5-yl)-pr...)
Show SMILES CCCCc1c(C[C@H](N)C(O)=O)o[nH]c1=O
Show InChI InChI=1S/C10H16N2O4/c1-2-3-4-6-8(16-12-9(6)13)5-7(11)10(14)15/h7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
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9.70E+4n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Agonist potency against cloned metabotropic glutamate receptor 5


J Med Chem 43: 2609-45 (2000)


Article DOI: 10.1021/jm000007r
BindingDB Entry DOI: 10.7270/Q2DZ090Q
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50063485
PNG
((S)-2-Amino-3-(4-butyl-3-hydroxy-isoxazol-5-yl)-pr...)
Show SMILES CCCCc1c(C[C@H](N)C(O)=O)o[nH]c1=O
Show InChI InChI=1S/C10H16N2O4/c1-2-3-4-6-8(16-12-9(6)13)5-7(11)10(14)15/h7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Agonist potency against cloned human metabotropic glutamate receptor 1


J Med Chem 43: 2609-45 (2000)


Article DOI: 10.1021/jm000007r
BindingDB Entry DOI: 10.7270/Q2DZ090Q
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4 (mGlu4)


(Rattus norvegicus (Rat))
BDBM50109658
PNG
(2-Amino-3-(3-hydroxy-4-phenethyl-isoxazol-5-yl)-pr...)
Show SMILES N[C@@H](Cc1o[nH]c(=O)c1CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H16N2O4/c15-11(14(18)19)8-12-10(13(17)16-20-12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 4 using established second messenger assay systems.


J Med Chem 45: 988-91 (2002)


Article DOI: 10.1021/jm010443t
BindingDB Entry DOI: 10.7270/Q2M32V27
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50109658
PNG
(2-Amino-3-(3-hydroxy-4-phenethyl-isoxazol-5-yl)-pr...)
Show SMILES N[C@@H](Cc1o[nH]c(=O)c1CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H16N2O4/c15-11(14(18)19)8-12-10(13(17)16-20-12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 2 using established second messenger assay systems.


J Med Chem 45: 988-91 (2002)


Article DOI: 10.1021/jm010443t
BindingDB Entry DOI: 10.7270/Q2M32V27
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4 (mGluR4)


(Homo sapiens (Human))
BDBM50063485
PNG
((S)-2-Amino-3-(4-butyl-3-hydroxy-isoxazol-5-yl)-pr...)
Show SMILES CCCCc1c(C[C@H](N)C(O)=O)o[nH]c1=O
Show InChI InChI=1S/C10H16N2O4/c1-2-3-4-6-8(16-12-9(6)13)5-7(11)10(14)15/h7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)


J Med Chem 43: 2609-45 (2000)


Article DOI: 10.1021/jm000007r
BindingDB Entry DOI: 10.7270/Q2DZ090Q
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50063485
PNG
((S)-2-Amino-3-(4-butyl-3-hydroxy-isoxazol-5-yl)-pr...)
Show SMILES CCCCc1c(C[C@H](N)C(O)=O)o[nH]c1=O
Show InChI InChI=1S/C10H16N2O4/c1-2-3-4-6-8(16-12-9(6)13)5-7(11)10(14)15/h7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Antagonist potency against cloned Metabotropic glutamate receptor 2


J Med Chem 43: 2609-45 (2000)


Article DOI: 10.1021/jm000007r
BindingDB Entry DOI: 10.7270/Q2DZ090Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50063484
PNG
(CHEMBL3398448)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H]2CN(C[C@@H]2C(O)=O)c2ncccn2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H28N4O4/c1-19-25(31-26(36-19)21-6-3-2-4-7-21)12-15-35-23-10-8-20(9-11-23)16-22-17-32(18-24(22)27(33)34)28-29-13-5-14-30-28/h2-11,13-14,22,24H,12,15-18H2,1H3,(H,33,34)/t22-,24+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development (R&D)

Curated by ChEMBL


Assay Description
Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization bindi...


Bioorg Med Chem Lett 25: 1196-205 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.066
BindingDB Entry DOI: 10.7270/Q20866ZP
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50063484
PNG
(CHEMBL3398448)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H]2CN(C[C@@H]2C(O)=O)c2ncccn2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H28N4O4/c1-19-25(31-26(36-19)21-6-3-2-4-7-21)12-15-35-23-10-8-20(9-11-23)16-22-17-32(18-24(22)27(33)34)28-29-13-5-14-30-28/h2-11,13-14,22,24H,12,15-18H2,1H3,(H,33,34)/t22-,24+/m1/s1
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n/an/a 2.04E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development (R&D)

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization bindi...


Bioorg Med Chem Lett 25: 1196-205 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.066
BindingDB Entry DOI: 10.7270/Q20866ZP
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098251
PNG
(CHEMBL3590391)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O)-c1cncc(N)c1
Show InChI InChI=1S/C26H34N6O2/c1-16-9-20-21(18-10-19(27)12-29-11-18)13-30-25(24(20)32-26(16)33)31-22-7-8-28-14-23(22)34-15-17-5-3-2-4-6-17/h9-13,17,22-23,28H,2-8,14-15,27H2,1H3,(H,30,31)(H,32,33)/t22-,23-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098254
PNG
(CHEMBL3590380)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O)-c1cccnc1
Show InChI InChI=1S/C25H31N5O3/c1-16-11-19-20(18-3-2-7-26-12-18)13-28-24(23(19)30-25(16)31)29-21-4-8-27-14-22(21)33-15-17-5-9-32-10-6-17/h2-3,7,11-13,17,21-22,27H,4-6,8-10,14-15H2,1H3,(H,28,29)(H,30,31)/t21-,22-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098254
PNG
(CHEMBL3590380)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O)-c1cccnc1
Show InChI InChI=1S/C25H31N5O3/c1-16-11-19-20(18-3-2-7-26-12-18)13-28-24(23(19)30-25(16)31)29-21-4-8-27-14-22(21)33-15-17-5-9-32-10-6-17/h2-3,7,11-13,17,21-22,27H,4-6,8-10,14-15H2,1H3,(H,28,29)(H,30,31)/t21-,22-/m1/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098251
PNG
(CHEMBL3590391)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O)-c1cncc(N)c1
Show InChI InChI=1S/C26H34N6O2/c1-16-9-20-21(18-10-19(27)12-29-11-18)13-30-25(24(20)32-26(16)33)31-22-7-8-28-14-23(22)34-15-17-5-3-2-4-6-17/h9-13,17,22-23,28H,2-8,14-15,27H2,1H3,(H,30,31)(H,32,33)/t22-,23-/m1/s1
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098254
PNG
(CHEMBL3590380)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O)-c1cccnc1
Show InChI InChI=1S/C25H31N5O3/c1-16-11-19-20(18-3-2-7-26-12-18)13-28-24(23(19)30-25(16)31)29-21-4-8-27-14-22(21)33-15-17-5-9-32-10-6-17/h2-3,7,11-13,17,21-22,27H,4-6,8-10,14-15H2,1H3,(H,28,29)(H,30,31)/t21-,22-/m1/s1
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/an/a 2.90E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/an/a 3.16E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/an/a 2.30E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/an/a 2.51E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098251
PNG
(CHEMBL3590391)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O)-c1cncc(N)c1
Show InChI InChI=1S/C26H34N6O2/c1-16-9-20-21(18-10-19(27)12-29-11-18)13-30-25(24(20)32-26(16)33)31-22-7-8-28-14-23(22)34-15-17-5-3-2-4-6-17/h9-13,17,22-23,28H,2-8,14-15,27H2,1H3,(H,30,31)(H,32,33)/t22-,23-/m1/s1
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n/an/an/a 50n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098251
PNG
(CHEMBL3590391)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O)-c1cncc(N)c1
Show InChI InChI=1S/C26H34N6O2/c1-16-9-20-21(18-10-19(27)12-29-11-18)13-30-25(24(20)32-26(16)33)31-22-7-8-28-14-23(22)34-15-17-5-3-2-4-6-17/h9-13,17,22-23,28H,2-8,14-15,27H2,1H3,(H,30,31)(H,32,33)/t22-,23-/m1/s1
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n/an/an/a 50n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/an/a 1.10E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/a 3.16E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098251
PNG
(CHEMBL3590391)
Show SMILES Cc1cc2c(cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O)-c1cncc(N)c1
Show InChI InChI=1S/C26H34N6O2/c1-16-9-20-21(18-10-19(27)12-29-11-18)13-30-25(24(20)32-26(16)33)31-22-7-8-28-14-23(22)34-15-17-5-3-2-4-6-17/h9-13,17,22-23,28H,2-8,14-15,27H2,1H3,(H,30,31)(H,32,33)/t22-,23-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50063484
PNG
(CHEMBL3398448)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H]2CN(C[C@@H]2C(O)=O)c2ncccn2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H28N4O4/c1-19-25(31-26(36-19)21-6-3-2-4-7-21)12-15-35-23-10-8-20(9-11-23)16-22-17-32(18-24(22)27(33)34)28-29-13-5-14-30-28/h2-11,13-14,22,24H,12,15-18H2,1H3,(H,33,34)/t22-,24+/m1/s1
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n/an/an/an/a 2.91E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development (R&D)

Curated by ChEMBL


Assay Description
Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 25: 1196-205 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.066
BindingDB Entry DOI: 10.7270/Q20866ZP
More data for this
Ligand-Target Pair
Glutamate kainate


(RAT)
BDBM50109658
PNG
(2-Amino-3-(3-hydroxy-4-phenethyl-isoxazol-5-yl)-pr...)
Show SMILES N[C@@H](Cc1o[nH]c(=O)c1CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H16N2O4/c15-11(14(18)19)8-12-10(13(17)16-20-12)7-6-9-4-2-1-3-5-9/h1-5,11H,6-8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Concentration of the compound which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using ...


J Med Chem 45: 988-91 (2002)


Article DOI: 10.1021/jm010443t
BindingDB Entry DOI: 10.7270/Q2M32V27
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50063484
PNG
(CHEMBL3398448)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@@H]2CN(C[C@@H]2C(O)=O)c2ncccn2)cc1)-c1ccccc1
Show InChI InChI=1S/C28H28N4O4/c1-19-25(31-26(36-19)21-6-3-2-4-7-21)12-15-35-23-10-8-20(9-11-23)16-22-17-32(18-24(22)27(33)34)28-29-13-5-14-30-28/h2-11,13-14,22,24H,12,15-18H2,1H3,(H,33,34)/t22-,24+/m1/s1
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n/an/an/an/a 1.06E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development (R&D)

Curated by ChEMBL


Assay Description
Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 25: 1196-205 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.066
BindingDB Entry DOI: 10.7270/Q20866ZP
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
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n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)