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BDBM50509326 CHEMBL4454696

SMILES: [H][C@]12[C@H](\C=C(/CO)C(=O)OC[C@]3(O)CC[C@H](C(C)C)[C@@H](\C=C(/CO)C(=O)O[C@]45COC(=O)[C@@]4([H])[C@H](\C=C(/CO)C(O)=O)[C@H](CC5)C(C)C)[C@@H]3C(O)=O)[C@H](CC[C@@]1(O)COC2=O)C(C)C

InChI Key: InChIKey=VUDGRKLUMAAASW-OGFCOVEESA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50509326   
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
Cytochrome P450 11A1


(Rattus norvegicus)		BDBM50509326
PNG
(CHEMBL4454696)
Show SMILES [H][C@]12[C@H](\C=C(/CO)C(=O)OC[C@]3(O)CC[C@H](C(C)C)[C@@H](\C=C(/CO)C(=O)O[C@]45COC(=O)[C@@]4([H])[C@H](\C=C(/CO)C(O)=O)[C@H](CC5)C(C)C)[C@@H]3C(O)=O)[C@H](CC[C@@]1(O)COC2=O)C(C)C |r|
Show InChI InChI=1S/C45H64O17/c1-22(2)28-7-10-43(57,19-59-39(53)26(17-47)14-32-29(23(3)4)8-11-44(58)20-60-41(55)35(32)44)34(38(51)52)31(28)15-27(18-48)40(54)62-45-12-9-30(24(5)6)33(13-25(16-46)37(49)50)36(45)42(56)61-21-45/h13-15,22-24,28-36,46-48,57-58H,7-12,16-21H2,1-6H3,(H,49,50)(H,51,52)/b25-13+,26-14+,27-15+/t28-,29-,30-,31-,32-,33-,34-,35-,36-,43-,44-,45-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Antibacterial activity against vancomycin-resistant Enterococcus faecalis AUS-RBWH-VRE-01 assessed as reduction in fungal growth incubated for 24 hrs...

J Nat Prod 82: 3165-3175 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00760
More data for this
Ligand-Target Pair