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BDBM170343

E3L007414
Internal ID: BDB007414
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007414/BDB007414.sdf
Basic Properties
Compound ID
E3L007414
Internal ID
BDB007414
Molecular formula
C29H35ClF3N3O4
Molecular weight
582.063000
Exact mass
581.226819
XLogP
4.0994
TPSA
101.9000
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
BMICMZACTKVOBC-SUGRGTCJSA-N
SMILES
CCC(C)(C)C[C@H]1N(C)[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12
Aliases
BDBM170343 (preferred) BDBM170343 (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:BDBM170343 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170343 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)C[C@H]1N(C)[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007414/BDB007414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007414/BDB007414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007414/BDB007414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007414/BDB007414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007414/BDB007414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170343 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1