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BDBM145195 US8952157, 386

SMILES: CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1

InChI Key: InChIKey=AFNYLXPRPUIHLX-UHFFFAOYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 145195   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM145195
PNG
(US8952157, 386)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:56,(3.48,-5.93,;2.67,-4.62,;4.21,-4.67,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-1.33,3.85,;,4.62,;,6.16,;-1.33,6.93,;-1.33,8.47,;,9.24,;-2.67,9.24,;-2.67,10.78,;-2.67,12.32,;-1.13,10.78,;-4.21,10.78,;-4.98,9.45,;-6.52,9.45,;-7.29,10.78,;-8.83,10.78,;-9.6,9.45,;-11.14,9.45,;-11.91,8.11,;-13.45,8.11,;-14.22,9.45,;-15.76,9.45,;-13.45,10.78,;-11.91,10.78,;-6.52,12.11,;-4.98,12.11,;-7.29,13.45,;-6.52,14.78,;-8.83,13.45,;-2.67,6.16,;-4,6.93,;-5.33,6.16,;-6.67,6.93,;-8,6.16,;-8,4.62,;-9.34,3.85,;-6.67,3.85,;-6.67,2.31,;-5.33,4.62,;-2.67,4.62,;,-4.62,;1.33,-5.39,;-1.33,-5.39,;-1.33,-6.93,;-2.67,-7.7,;-4,-6.93,;-5.33,-7.7,;-4,-5.39,;-2.67,-4.62,)|
Show InChI InChI=1S/C44H51Cl2N7O7S/c1-44(2)16-15-30(37(24-44)29-5-7-31(45)8-6-29)27-51-17-19-52(20-18-51)32-9-13-36(41(21-32)60-34-22-38(46)42(47)49-26-34)43(55)50-61(58,59)35-12-14-39(40(23-35)53(56)57)48-25-28-3-10-33(54)11-4-28/h5-9,12-14,21-23,26,28,33,48,54H,3-4,10-11,15-20,24-25,27H2,1-2H3,(H2,47,49)(H,50,55)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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PC cid
PC sid
UniChem

Similars
US Patent
<0.0100<-15.0n/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