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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Apoptosis regulator Bcl-2' and Ligand = 'BDBM50397459'   
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
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50397459
PNG
(CHEMBL2170851)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CC(O)C3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C49H50ClF3N6O7S3/c1-32-45(48(61)62)46(47(56(32)2)33-11-13-35(50)14-12-33)34-7-6-8-39(27-34)59-25-23-58(24-26-59)38-17-15-36(16-18-38)55-69(65,66)42-19-20-43(44(28-42)68(63,64)49(51,52)53)54-37(21-22-57-29-40(60)30-57)31-67-41-9-4-3-5-10-41/h3-20,27-28,37,40,54-55,60H,21-26,29-31H2,1-2H3,(H,61,62)/t37-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50397459
PNG
(CHEMBL2170851)
Show SMILES Cc1c(C(O)=O)c(c(-c2ccc(Cl)cc2)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CC(O)C3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C49H50ClF3N6O7S3/c1-32-45(48(61)62)46(47(56(32)2)33-11-13-35(50)14-12-33)34-7-6-8-39(27-34)59-25-23-58(24-26-59)38-17-15-36(16-18-38)55-69(65,66)42-19-20-43(44(28-42)68(63,64)49(51,52)53)54-37(21-22-57-29-40(60)30-57)31-67-41-9-4-3-5-10-41/h3-20,27-28,37,40,54-55,60H,21-26,29-31H2,1-2H3,(H,61,62)/t37-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.70n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay


J Med Chem 55: 8502-14 (2012)


Article DOI: 10.1021/jm3010306
BindingDB Entry DOI: 10.7270/Q2V69KQ9
More data for this
Ligand-Target Pair