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BDBM50395674 CHEMBL1235969

SMILES: C[C@H]1O[C@H](C[C@@H](OC(=O)C=CC=CC=CC=CC(=O)Nc2c(O)c3ccc(O)c(Cl)c3oc2=O)[C@@H]1OC(C)=O)c1ccc2C(=O)[C@@]34O[C@@]3([C@@H](O)C[C@]3(O)CC(C)=CC(=O)[C@]43O)[C@H](O)c2c1O

InChI Key: InChIKey=PLEGMCYXNQPJNV-IYOPQLRCNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50395674   
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
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50395674
PNG
(CHEMBL1235969)
Show SMILES C[C@H]1O[C@H](C[C@@H](OC(=O)C=CC=CC=CC=CC(=O)Nc2c(O)c3ccc(O)c(Cl)c3oc2=O)[C@@H]1OC(C)=O)c1ccc2C(=O)[C@@]34O[C@@]3([C@@H](O)C[C@]3(O)CC(C)=CC(=O)[C@]43O)[C@H](O)c2c1O
Show InChI InChI=1/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30+,38-,41-,43-,44+,45-,46-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



University of Minnesota Medical School

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA after 15 to 30 mins by agarose gel electrophoresis


J Nat Prod 75: 1485-9 (2012)


Article DOI: 10.1021/np300299y
BindingDB Entry DOI: 10.7270/Q2WM1FHC
More data for this
Ligand-Target Pair