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BDBM628622

E3L031424
Internal ID: BDB031424
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031424/BDB031424.sdf
Basic Properties
Compound ID
E3L031424
Internal ID
BDB031424
Molecular formula
C27H27ClFN3O3
Molecular weight
495.982000
Exact mass
495.172498
XLogP
4.4754
TPSA
86.5500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
ZGIYKZPMTNBOBA-KDCDNYMMSA-N
SMILES
Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)cc(F)c3[C@]2(c2ccc(Cl)cc2)C2(O)CC2C)nn1
Aliases
BDBM628622 (preferred) BDBM628622 (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:BDBM628622 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628622 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)cc(F)c3[C@]2(c2ccc(Cl)cc2)C2(O)CC2C)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031424/BDB031424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031424/BDB031424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031424/BDB031424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031424/BDB031424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031424/BDB031424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628622 IC50 46 nM High DOI: 10.7270/Q2FJ2MZX 1