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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 = 'BDBM145205'   
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))
BDBM145205
PNG
(US8952157, 396 | US9303025, 396)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(F)(F)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C44H49Cl2F2N7O6S/c1-43(2)14-13-30(36(24-43)29-3-5-31(45)6-4-29)27-53-17-19-54(20-18-53)32-7-9-35(40(21-32)61-33-22-37(46)41(49)51-26-33)42(56)52-62(59,60)34-8-10-38(39(23-34)55(57)58)50-25-28-11-15-44(47,48)16-12-28/h3-10,21-23,26,28,50H,11-20,24-25,27H2,1-2H3,(H2,49,51)(H,52,56)
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))
BDBM145205
PNG
(US8952157, 396 | US9303025, 396)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(F)(F)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C44H49Cl2F2N7O6S/c1-43(2)14-13-30(36(24-43)29-3-5-31(45)6-4-29)27-53-17-19-54(20-18-53)32-7-9-35(40(21-32)61-33-22-37(46)41(49)51-26-33)42(56)52-62(59,60)34-8-10-38(39(23-34)55(57)58)50-25-28-11-15-44(47,48)16-12-28/h3-10,21-23,26,28,50H,11-20,24-25,27H2,1-2H3,(H2,49,51)(H,52,56)
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