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Baicalin

E3L049523
Internal ID: BDB049523
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB049523/BDB049523.sdf
Basic Properties
Compound ID
E3L049523
Internal ID
BDB049523
Molecular formula
C21H18O11
Molecular weight
446.364000
Exact mass
446.084911
XLogP
0.1422
TPSA
187.1200
HBA / HBD
10 / 6
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 120360.00000000 nM
1 activity record(s) imported
InChIKey
IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Aliases
BDBM50242173 (preferred) Baicalin (source_name) BDBM50242173 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50242173 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242173 Open - 10.7270/Q2G73KCG PMID: 37437351
PubChem CID64982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049523/BDB049523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049523/BDB049523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049523/BDB049523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049523/BDB049523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049523/BDB049523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50242173 IC50 120360 nM Low DOI: 10.7270/Q2G73KCG
PMID: 37437351 		1