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BDBM50295171 AILANTHINONE::CHEMBL487194

SMILES: CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@@]22[C@H]3[C@]3(C)[C@@H](C[C@H]2OC1=O)C(C)CC(=O)C3=O

InChI Key: InChIKey=XDUAWRGACWSYDV-KDOFKGHWSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50295171   
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
Transcription factor AP-1


(Homo sapiens (Human))		BDBM50295171
PNG
(AILANTHINONE | CHEMBL487194)
Show SMILES CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@@]22[C@H]3[C@]3(C)[C@@H](C[C@H]2OC1=O)C(C)CC(=O)C3=O |r,TLB:12:11:18:16.15,10:9:18:16.15,7:8:18:16.15|
Show InChI InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h10-13,15-18,22,27,31H,6-9H2,1-5H3/t10?,11?,12-,13+,15-,16-,17-,18-,22-,23-,24+,25-/m1/s1
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PubMed
n/an/a 32n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition of beta-lactamase reporter activity treated 1 hr before TPA stimulat...

J Nat Prod 72: 503-6 (2010)


Article DOI: 10.1021/np800732n
BindingDB Entry DOI: 10.7270/Q2BZ66ZP
More data for this
Ligand-Target Pair