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BDBM628759

E3L031493
Internal ID: BDB031493
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031493/BDB031493.sdf
Basic Properties
Compound ID
E3L031493
Internal ID
BDB031493
Molecular formula
C29H28Cl2FN3O5
Molecular weight
588.463000
Exact mass
587.139005
XLogP
4.5206
TPSA
114.9800
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
AIEAOHAGKSEEQE-ZBAATNBSSA-N
SMILES
COCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1
Aliases
BDBM628759 (preferred) BDBM628759 (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:BDBM628759 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628759 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031493/BDB031493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031493/BDB031493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031493/BDB031493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031493/BDB031493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031493/BDB031493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628759 IC50 92 nM High DOI: 10.7270/Q2FJ2MZX 1