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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 = 'BDBM50397455'   
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))
BDBM50397455
PNG
(CHEMBL2170838)
Show SMILES CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C53H58ClF3N6O7S3/c1-35(2)63-36(3)49(52(65)66)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-73(69,70)46-20-21-47(48(33-46)72(67,68)53(55,56)57)58-41(34-71-45-10-5-4-6-11-45)22-25-60-26-23-44(64)24-27-60/h4-21,32-33,35,41,44,58-59,64H,22-31,34H2,1-3H3,(H,65,66)/t41-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.800n/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))
BDBM50397455
PNG
(CHEMBL2170838)
Show SMILES CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C53H58ClF3N6O7S3/c1-35(2)63-36(3)49(52(65)66)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-73(69,70)46-20-21-47(48(33-46)72(67,68)53(55,56)57)58-41(34-71-45-10-5-4-6-11-45)22-25-60-26-23-44(64)24-27-60/h4-21,32-33,35,41,44,58-59,64H,22-31,34H2,1-3H3,(H,65,66)/t41-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/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