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Chalcone derivative, A

E3L001405
Internal ID: BDB001405
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001405/BDB001405.sdf
Basic Properties
Compound ID
E3L001405
Internal ID
BDB001405
Molecular formula
C17H13ClO4
Molecular weight
316.740000
Exact mass
316.050237
XLogP
3.6995
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 206000.00000000 nM
2 activity record(s) imported
InChIKey
UFSLJQCZRHNOAH-XCVCLJGOSA-N
SMILES
O=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
Aliases
BDBM31273 (preferred) Chalcone derivative, A (source_name) BDBM31273 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31273 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31273 Open - 10.1021/bi000930v PMID: 11148027
PubChem CID5988917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001405/BDB001405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001405/BDB001405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001405/BDB001405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001405/BDB001405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001405/BDB001405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31273 IC50 206000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31273 Kd 220000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1