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BDBM43459

E3L002252
Internal ID: BDB002252
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002252/BDB002252.sdf
Basic Properties
Compound ID
E3L002252
Internal ID
BDB002252
Molecular formula
C15H15ClN2O3
Molecular weight
306.749000
Exact mass
306.077120
XLogP
3.3139
TPSA
55.5700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 740097000.00000000 nM
1 activity record(s) imported
InChIKey
SRHXBSJTLUSGKP-CMDGGOBGSA-N
SMILES
COC(=O)c1c(-c2ccccc2Cl)noc1/C=C/N(C)C
Aliases
BDBM43459 (preferred) methyl 3-(2-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate (source_name) BDBM43459 (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:BDBM43459 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43459 Open - 10.7270/Q21J984Z
PubChem CID1476895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1c(-c2ccccc2Cl)noc1/C=C/N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002252/BDB002252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002252/BDB002252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002252/BDB002252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002252/BDB002252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002252/BDB002252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43459 EC50 740097000 nM Low DOI: 10.7270/Q21J984Z 1