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PubMed code 18841882

Compile data set for download or QSAR
Found 3 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
Bcl2-antagonist of cell death (BAD)


(Homo sapiens)
BDBM50274325
PNG
((R)-4-(4-((2-(4-Chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H53ClN6O5S2/c1-44(2)22-20-40(32-10-14-35(45)15-11-32)34(29-44)30-49-24-26-50(27-25-49)37-16-12-33(13-17-37)43(52)47-58(55,56)39-18-19-41(42(28-39)51(53)54)46-36(21-23-48(3)4)31-57-38-8-6-5-7-9-38/h5-19,28,36,46H,20-27,29-31H2,1-4H3,(H,47,52)/t36-/m1/s1
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Article
PubMed
1.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled BAD peptide from Bcl-XL (unknown origin) by fluorescence polarization assay


J Med Chem 51: 6902-15 (2008)


Article DOI: 10.1021/jm800669s
BindingDB Entry DOI: 10.7270/Q2057FR7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50274326
PNG
((R)-4-(4-((4-(4-Chlorophenyl)-5,6-dihydro-2H-pyran...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC2=C(CCOC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H47ClN6O6S2/c1-45(2)20-18-34(29-55-36-6-4-3-5-7-36)43-39-17-16-37(26-40(39)48(50)51)56(52,53)44-41(49)31-10-14-35(15-11-31)47-23-21-46(22-24-47)27-32-28-54-25-19-38(32)30-8-12-33(42)13-9-30/h3-17,26,34,43H,18-25,27-29H2,1-2H3,(H,44,49)/t34-/m1/s1
PDB
MMDB

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B.MOAD
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PubMed
2.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled Bax peptide from Bcl2 (unknown origin) by fluorescence polarization assay


J Med Chem 51: 6902-15 (2008)


Article DOI: 10.1021/jm800669s
BindingDB Entry DOI: 10.7270/Q2057FR7
More data for this
Ligand-Target Pair
Bcl2-antagonist of cell death (BAD)


(Homo sapiens)
BDBM50274315
PNG
((R)-4-(4-((4'-Chlorobiphenyl-2-yl)methyl)piperazin...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H46ClN5O3S2/c1-46(2)25-24-37(31-52-39-9-4-3-5-10-39)44-36-18-22-40(23-19-36)53(50,51)45-42(49)33-14-20-38(21-15-33)48-28-26-47(27-29-48)30-34-8-6-7-11-41(34)32-12-16-35(43)17-13-32/h3-23,37,44H,24-31H2,1-2H3,(H,45,49)/t37-/m1/s1
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14n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled BAD peptide from Bcl-XL (unknown origin) by fluorescence polarization assay


J Med Chem 51: 6902-15 (2008)


Article DOI: 10.1021/jm800669s
BindingDB Entry DOI: 10.7270/Q2057FR7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%