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BDBM50041024

E3L044785
Internal ID: BDB044785
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044785/BDB044785.sdf
Basic Properties
Compound ID
E3L044785
Internal ID
BDB044785
Molecular formula
C23H24Cl2FN3O3
Molecular weight
480.367000
Exact mass
479.117875
XLogP
3.6990
TPSA
104.4500
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WGTLDRKPWZCQOK-IMKIIZAHSA-N
SMILES
N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)C1C(=O)Nc2cc(Cl)ccc21
Aliases
BDBM50041024 (preferred) BDBM50041024 (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:BDBM50041024 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041024 Open - 10.1021/jm501541j PMID: 25496041
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](C(=O)N[C@H]1CC[C@H](O)CC1)[C@H](c1cccc(Cl)c1F)C1C(=O)Nc2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044785/BDB044785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044785/BDB044785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044785/BDB044785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044785/BDB044785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044785/BDB044785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041024 IC50 >10000 nM Low DOI: 10.1021/jm501541j
PMID: 25496041 		1