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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 = 'BDBM145187'   
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))
BDBM145187
PNG
(US8952157, 378 | US9303025, 378)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60|
Show InChI InChI=1/C45H52Cl2F2N8O7S/c1-45(2)12-11-30(38(22-45)29-3-5-31(46)6-4-29)27-54-13-15-55(16-14-54)32-7-9-37(42(19-32)64-34-20-39(47)43(50)52-25-34)44(58)53-65(61,62)36-8-10-40(41(21-36)57(59)60)51-26-35-28-56(17-18-63-35)33(23-48)24-49/h3-10,19-21,25,33,35,51H,11-18,22-24,26-28H2,1-2H3,(H2,50,52)(H,53,58)
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))
BDBM145187
PNG
(US8952157, 378 | US9303025, 378)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60|
Show InChI InChI=1/C45H52Cl2F2N8O7S/c1-45(2)12-11-30(38(22-45)29-3-5-31(46)6-4-29)27-54-13-15-55(16-14-54)32-7-9-37(42(19-32)64-34-20-39(47)43(50)52-25-34)44(58)53-65(61,62)36-8-10-40(41(21-36)57(59)60)51-26-35-28-56(17-18-63-35)33(23-48)24-49/h3-10,19-21,25,33,35,51H,11-18,22-24,26-28H2,1-2H3,(H2,50,52)(H,53,58)
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