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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Apoptosis regulator Bcl-2' and Ligand = 'BDBM50244142'   
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))		BDBM50244142
PNG
(CHEMBL4086356 | US10533010, Example I-240 | US1120...)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c3C(=O)N(CCCn3c12)c1cc(cc2n(C)ccc12)C(O)=O |(28.45,-6,;26.98,-5.52,;26.5,-4.06,;24.96,-4.06,;24.05,-2.82,;24.49,-5.53,;23.03,-6.01,;25.74,-6.43,;25.75,-7.98,;24.42,-8.75,;23.09,-7.98,;24.42,-10.29,;25.75,-11.06,;27.08,-10.29,;28.56,-10.77,;29.04,-12.24,;30.54,-12.56,;31.02,-14.02,;32.52,-14.34,;33,-15.81,;34.5,-16.12,;34.98,-17.58,;36.49,-17.89,;33.95,-18.73,;34.43,-20.2,;32.44,-18.41,;31.41,-19.55,;31.97,-16.95,;29.47,-9.51,;31.03,-9.58,;31.64,-10.99,;32.05,-8.4,;31.76,-6.87,;30.39,-6.14,;28.97,-6.76,;28.56,-8.26,;27.08,-8.74,;33.53,-8.8,;34.61,-7.71,;36.09,-8.11,;36.5,-9.6,;35.4,-10.69,;35.48,-12.22,;36.77,-13.06,;34.05,-12.77,;33.08,-11.57,;33.92,-10.29,;37.18,-7.02,;36.78,-5.53,;38.67,-7.41,)|
Show InChI InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
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Article
PubMed
 950n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FITC-Bak-BH3 binding to Bcl2 (unknown origin) after 1.5 hrs by fluorescence polarization assay

J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
BindingDB Entry DOI: 10.7270/Q2125W3M
More data for this
Ligand-Target Pair