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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Induced myeloid leukemia cell differentiation protein Mcl-1' and Ligand = 'BDBM50086706'   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086706
PNG
(CHEMBL3426335)
Show SMILES COCCCc1c(C(O)=O)n(CCN2CCOCC2)c2c(cccc12)-c1c(C)nn(C)c1COc1ccc(cc1)N1CCN(CC1)S(=O)(=O)N(C)C |(6.12,5.96,;5.74,4.79,;4.23,4.48,;3.75,3.01,;2.24,2.7,;1.76,1.24,;2.66,.02,;4.2,.04,;4.83,-1.02,;4.8,1.11,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.25,;5.2,-7.4,;3.69,-7.08,;3.21,-5.62,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-1.02,-3.09,;.23,-3.96,;1.4,-3.56,;-.23,-5.43,;-1.77,-5.45,;-2.48,-6.45,;-2.26,-3.99,;-3.73,-3.52,;-4.87,-4.56,;-6.33,-4.09,;-7.48,-5.12,;-8.94,-4.65,;-9.27,-3.14,;-8.12,-2.11,;-6.66,-2.58,;-10.73,-2.67,;-11.88,-3.7,;-13.34,-3.23,;-13.66,-1.72,;-12.52,-.69,;-11.05,-1.16,;-15.13,-1.25,;-15.39,-.04,;-16.3,-.87,;-16.27,-2.28,;-17.45,-1.9,;-16.02,-3.48,)|
Show InChI InChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.454n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Mcl-1 (unknown origin) incubated for 60 mins by TR-FRET-binding affinity assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair