< Back to small molecule database

BDBM43462

E3L002255
Internal ID: BDB002255
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002255/BDB002255.sdf
Basic Properties
Compound ID
E3L002255
Internal ID
BDB002255
Molecular formula
C14H10N4
Molecular weight
234.262000
Exact mass
234.090546
XLogP
2.0101
TPSA
64.8700
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 2
Activity summary
EC50 unknown 3980.00000000 nM
1 activity record(s) imported
InChIKey
ORVZFBOINIDDAY-GHRIWEEISA-N
SMILES
Cn1cc/c(=N\C=C(C#N)C#N)c2ccccc21
Aliases
BDBM43462 (preferred) BDBM43462 (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:BDBM43462 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43462 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc/c(=N\C=C(C#N)C#N)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002255/BDB002255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002255/BDB002255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002255/BDB002255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002255/BDB002255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002255/BDB002255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43462 EC50 3980 nM Low DOI: 10.7270/Q21J984Z 1