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BDBM50509323 CHEMBL4436622

SMILES: [H][C@]12C=C(COC(=O)[C@]1([H])[C@](O)(COC(=O)C(\CO)=C\[C@@H]1[C@H](CC[C@@](O)(COC(=O)C(\CO)=C\[C@@H]3[C@H](CCC4=C3C(=O)OC4)C(C)C)[C@H]1C(O)=O)C(C)C)CC[C@@H]2C(C)C)C(O)=O

InChI Key: InChIKey=BSUKTQJHXQIJRW-UEMMTAFQSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50509323   
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)		BDBM50509323
PNG
(CHEMBL4436622)
Show SMILES [H][C@]12C=C(COC(=O)[C@]1([H])[C@](O)(COC(=O)C(\CO)=C\[C@@H]1[C@H](CC[C@@](O)(COC(=O)C(\CO)=C\[C@@H]3[C@H](CCC4=C3C(=O)OC4)C(C)C)[C@H]1C(O)=O)C(C)C)CC[C@@H]2C(C)C)C(O)=O |r,c:2,39|
Show InChI InChI=1S/C45H62O16/c1-22(2)29-8-7-25-18-58-42(54)35(25)32(29)13-26(16-46)40(52)60-20-44(56)11-9-30(23(3)4)33(36(44)39(50)51)14-27(17-47)41(53)61-21-45(57)12-10-31(24(5)6)34-15-28(38(48)49)19-59-43(55)37(34)45/h13-15,22-24,29-34,36-37,46-47,56-57H,7-12,16-21H2,1-6H3,(H,48,49)(H,50,51)/b26-13+,27-14+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+3n/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