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Chalcone derivative, E

E3L001410
Internal ID: BDB001410
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001410/BDB001410.sdf
Basic Properties
Compound ID
E3L001410
Internal ID
BDB001410
Molecular formula
C24H26ClNO5
Molecular weight
443.927000
Exact mass
443.149951
XLogP
4.1583
TPSA
81.7000
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 2
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
PSLJGGRDWMUPLT-BUHFOSPRSA-N
SMILES
CCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)/C=C/C(=O)c2ccc(Cl)cc2)cc1
Aliases
BDBM31278 (preferred) Chalcone derivative, E (source_name) BDBM31278 (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:BDBM31278 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31278 Open - 10.1021/bi000930v PMID: 11148027
PubChem CID17783233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)/C=C/C(=O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001410/BDB001410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001410/BDB001410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001410/BDB001410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001410/BDB001410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001410/BDB001410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31278 IC50 >250000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1