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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 = 'BDBM145196'   
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))
BDBM145196
PNG
(US8952157, 387 | US9303025, 387)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)CO1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1S/C42H47Cl2N7O8S/c1-42(2)22-35(28-3-5-30(43)6-4-28)29(26-58-42)25-49-13-15-50(16-14-49)31-7-9-34(39(19-31)59-32-20-36(44)40(45)47-24-32)41(52)48-60(55,56)33-8-10-37(38(21-33)51(53)54)46-23-27-11-17-57-18-12-27/h3-10,19-21,24,27,46H,11-18,22-23,25-26H2,1-2H3,(H2,45,47)(H,48,52)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<0.0100<-62.8n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2 starting concentration; 10% DMSO) and 10 μ...


US Patent US9303025 (2016)


BindingDB Entry DOI: 10.7270/Q2XD10JP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM145196
PNG
(US8952157, 387 | US9303025, 387)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)CO1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1S/C42H47Cl2N7O8S/c1-42(2)22-35(28-3-5-30(43)6-4-28)29(26-58-42)25-49-13-15-50(16-14-49)31-7-9-34(39(19-31)59-32-20-36(44)40(45)47-24-32)41(52)48-60(55,56)33-8-10-37(38(21-33)51(53)54)46-23-27-11-17-57-18-12-27/h3-10,19-21,24,27,46H,11-18,22-23,25-26H2,1-2H3,(H2,45,47)(H,48,52)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<0.0100<-62.8n/an/an/an/an/an/a25



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair