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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Bcl-2-like protein 1' and Ligand = 'BDBM50181894'   
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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181894
PNG
(CHEMBL378820 | N-[4-(4,4-dimethylpiperidin-1-yl)be...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H43N5O6S2/c1-34(2)15-18-38(19-16-34)28-10-8-26(9-11-28)33(40)36-47(43,44)30-12-13-31(32(24-30)39(41)42)35-27(14-17-37-20-22-45-23-21-37)25-46-29-6-4-3-5-7-29/h3-13,24,27,35H,14-23,25H2,1-2H3,(H,36,40)/t27-/m0/s1
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75n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by fluorescence polarization assay


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181894
PNG
(CHEMBL378820 | N-[4-(4,4-dimethylpiperidin-1-yl)be...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H43N5O6S2/c1-34(2)15-18-38(19-16-34)28-10-8-26(9-11-28)33(40)36-47(43,44)30-12-13-31(32(24-30)39(41)42)35-27(14-17-37-20-22-45-23-21-37)25-46-29-6-4-3-5-7-29/h3-13,24,27,35H,14-23,25H2,1-2H3,(H,36,40)/t27-/m0/s1
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6.05E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181894
PNG
(CHEMBL378820 | N-[4-(4,4-dimethylpiperidin-1-yl)be...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H43N5O6S2/c1-34(2)15-18-38(19-16-34)28-10-8-26(9-11-28)33(40)36-47(43,44)30-12-13-31(32(24-30)39(41)42)35-27(14-17-37-20-22-45-23-21-37)25-46-29-6-4-3-5-7-29/h3-13,24,27,35H,14-23,25H2,1-2H3,(H,36,40)/t27-/m0/s1
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n/an/an/an/a 9.31E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3% fetal bovine serum


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50181894
PNG
(CHEMBL378820 | N-[4-(4,4-dimethylpiperidin-1-yl)be...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H43N5O6S2/c1-34(2)15-18-38(19-16-34)28-10-8-26(9-11-28)33(40)36-47(43,44)30-12-13-31(32(24-30)39(41)42)35-27(14-17-37-20-22-45-23-21-37)25-46-29-6-4-3-5-7-29/h3-13,24,27,35H,14-23,25H2,1-2H3,(H,36,40)/t27-/m0/s1
PDB
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NCI pathway
Reactome pathway
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4.20E+3n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin


J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair