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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 = 'BDBM145172'   
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))
BDBM145172
PNG
(US8952157, 363 | US9303025, 363)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H48Cl2FN7O7S/c1-42(2)12-11-29(35(24-42)28-3-5-30(44)6-4-28)26-51-15-17-52(18-16-51)31-7-9-34(39(21-31)60-32-22-36(45)40(47)48-25-32)41(54)50-61(57,58)33-8-10-37(38(23-33)53(55)56)49-27-43(46)13-19-59-20-14-43/h3-10,21-23,25,49H,11-20,24,26-27H2,1-2H3,(H2,47,48)(H,50,54)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

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))
BDBM145172
PNG
(US8952157, 363 | US9303025, 363)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H48Cl2FN7O7S/c1-42(2)12-11-29(35(24-42)28-3-5-30(44)6-4-28)26-51-15-17-52(18-16-51)31-7-9-34(39(21-31)60-32-22-36(45)40(47)48-25-32)41(54)50-61(57,58)33-8-10-37(38(23-33)53(55)56)49-27-43(46)13-19-59-20-14-43/h3-10,21-23,25,49H,11-20,24,26-27H2,1-2H3,(H2,47,48)(H,50,54)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

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