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BDBM43400

E3L002193
Internal ID: BDB002193
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002193/BDB002193.sdf
Basic Properties
Compound ID
E3L002193
Internal ID
BDB002193
Molecular formula
C15H12ClN3
Molecular weight
269.735000
Exact mass
269.071975
XLogP
3.8834
TPSA
41.0900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
EC50 unknown 9980.00000000 nM
1 activity record(s) imported
InChIKey
LPNVNULUGUFZGW-UHFFFAOYSA-N
SMILES
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl
Aliases
BDBM43400 (preferred) 1-Chloro-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (source_name) BDBM43400 (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:BDBM43400 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43400 Open - 10.7270/Q21J984Z
PubChem CID801114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002193/BDB002193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002193/BDB002193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002193/BDB002193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002193/BDB002193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002193/BDB002193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43400 EC50 9980 nM Low DOI: 10.7270/Q21J984Z 1