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BDBM43425

E3L002218
Internal ID: BDB002218
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002218/BDB002218.sdf
Basic Properties
Compound ID
E3L002218
Internal ID
BDB002218
Molecular formula
C18H12ClN3
Molecular weight
305.768000
Exact mass
305.071975
XLogP
4.5086
TPSA
36.7500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
EC50 unknown 10590.00000000 nM
1 activity record(s) imported
InChIKey
GWWLAHNKGIJBJK-UHFFFAOYSA-N
SMILES
Clc1ccccc1C=NNC1=Nc2cccc3cccc1c23
Aliases
BDBM43425 (preferred) BDBM43425 (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:BDBM43425 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43425 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccccc1C=NNC1=Nc2cccc3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002218/BDB002218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002218/BDB002218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002218/BDB002218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002218/BDB002218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002218/BDB002218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43425 EC50 10590 nM Low DOI: 10.7270/Q21J984Z 1