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PubMed code 22230199

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50379279
PNG
(CHEMBL2011502)
Show SMILES CC[C@@H](NCc1cccc(c1)C(=O)NCCOc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N2O2/c1-2-24(21-11-5-3-6-12-21)27-19-20-10-9-13-22(18-20)25(28)26-16-17-29-23-14-7-4-8-15-23/h3-15,18,24,27H,2,16-17,19H2,1H3,(H,26,28)/t24-/m1/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Negative allosteric modulation at M2 receptor by AS-MS analysis


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM36470
PNG
(2-(4-(3,4-Dimethoxyphenylamino)-6-(quinolin-6-ylam...)
Show SMILES COc1ccc(Nc2nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)nc(Nc3ccc4ncccc4c3)n2)cc1OC
Show InChI InChI=1S/C30H28N10O3/c1-42-24-10-8-20(15-25(24)43-2)36-29-38-28(35-19-7-9-22-17(13-19)5-3-11-32-22)39-30(40-29)37-23(26(31)41)14-18-16-34-27-21(18)6-4-12-33-27/h3-13,15-16,23H,14H2,1-2H3,(H2,31,41)(H,33,34)(H3,35,36,37,38,39,40)
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n/an/a 270n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora A by DEL method


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50379280
PNG
(CHEMBL2011503)
Show SMILES NC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc(cc2)[N+]([O-])=O)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)\C=C\C(=O)N1 |r,t:45|
Show InChI InChI=1S/C31H37N7O9/c32-28(41)22-4-1-13-33-29(42)23(15-19-7-9-20(10-8-19)38(45)46)36-31(44)25(17-21-3-2-14-47-21)37-30(43)24(16-18-5-6-18)35-27(40)12-11-26(39)34-22/h2-3,7-12,14,18,22-25H,1,4-6,13,15-17H2,(H2,32,41)(H,33,42)(H,34,39)(H,35,40)(H,36,44)(H,37,43)/b12-11+/t22-,23-,24-,25-/m0/s1
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n/an/a 680n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of SRC by DEL method


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50379277
PNG
(CHEMBL90825)
Show SMILES CCCCN(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)c1nc(C)cc(C)n1
Show InChI InChI=1S/C24H27N7/c1-4-5-14-31(24-25-17(2)15-18(3)26-24)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)23-27-29-30-28-23/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,28,29,30)
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n/an/an/a 1.60E+4n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Binding affinity to JNK1 allosteric site by AS-MS analysis


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
Transcriptional regulator ERG


(Homo sapiens (Human))
BDBM50379275
PNG
(CHEMBL2011500)
Show SMILES COc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl
Show InChI InChI=1S/C17H13Cl2NO4/c1-24-10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)
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n/an/an/a 1.17E+4n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Binding affinity to ERG by surface plasmon resonance


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50379276
PNG
(CHEMBL1230119)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NS(=C)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15,22H,2,16H2,1H3
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n/an/an/a 600n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Antagonist activity at pirin by ITC assay


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50379278
PNG
(CHEMBL2011501)
Show SMILES O=C(N[C@H]1CCCC[C@@H]1OCc1ccccc1)c1coc(n1)-c1ccc(cc1)C(=O)N1CCC(CC1)N1CCCC1 |r|
Show InChI InChI=1S/C33H40N4O4/c38-31(34-28-10-4-5-11-30(28)40-22-24-8-2-1-3-9-24)29-23-41-32(35-29)25-12-14-26(15-13-25)33(39)37-20-16-27(17-21-37)36-18-6-7-19-36/h1-3,8-9,12-15,23,27-28,30H,4-7,10-11,16-22H2,(H,34,38)/t28-,30-/m0/s1
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n/an/an/a 700n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Orthosteric antagonist activity at M2 receptor by AS-MS analysis


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50379281
PNG
(CHEMBL2011504)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC(CC(O)=O)Cc3cccc4ccccc34)c2c1
Show InChI InChI=1S/C33H29ClN2O5/c1-20-28(29-18-26(41-2)14-15-30(29)36(20)33(40)22-10-12-24(34)13-11-22)19-31(37)35-25(17-32(38)39)16-23-8-5-7-21-6-3-4-9-27(21)23/h3-15,18,25H,16-17,19H2,1-2H3,(H,35,37)(H,38,39)
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n/an/an/a 930n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of BakBH3 from Bcl-xL by DEL method


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
EWS-Fli1 protein


(Homo sapiens (Human))
BDBM50379275
PNG
(CHEMBL2011500)
Show SMILES COc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl
Show InChI InChI=1S/C17H13Cl2NO4/c1-24-10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)
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n/an/an/a 9.48E+3n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of interaction of EWS-Fli1 to GST-tagged RNA Helicase A (647-1075) by surface plasmon resonance


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31285
PNG
(BMCL163310 Compound 1 | CHEMBL361103 | benzodiazep...)
Show SMILES OC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1
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n/an/an/a 80n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled p53 peptide from HDM2 by fluorescence polarization assay


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ETS translocation variant 1


(Homo sapiens (Human))
BDBM50379275
PNG
(CHEMBL2011500)
Show SMILES COc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl
Show InChI InChI=1S/C17H13Cl2NO4/c1-24-10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)
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n/an/an/a 1.74E+4n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Binding affinity to ETV1 by surface plasmon resonance


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31286
PNG
(benzodiazepinedione, 2)
Show SMILES OC(=O)[C@H](N1[C@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m1/s1
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n/an/an/a 4.80E+3n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled p53 peptide from HDM2 by fluorescence polarization assay


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%