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BDBM535305

E3L023469
Internal ID: BDB023469
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023469/BDB023469.sdf
Basic Properties
Compound ID
E3L023469
Internal ID
BDB023469
Molecular formula
C29H27ClFN3O4
Molecular weight
536.003000
Exact mass
535.167412
XLogP
4.6178
TPSA
106.6800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
BMTZOKAZWFZZTA-WPGLZZBSSA-N
SMILES
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OC[C@H]1C[C@H](O)C1)c1ccc(Cl)cc1
Aliases
BDBM535305 (preferred) BDBM535305 (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:BDBM535305 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535305 Open - 10.7270/Q2XD14WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OC[C@H]1C[C@H](O)C1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023469/BDB023469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023469/BDB023469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023469/BDB023469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023469/BDB023469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023469/BDB023469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535305 IC50 18 nM High DOI: 10.7270/Q2XD14WT 1