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BDBM170303

E3L007383
Internal ID: BDB007383
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007383/BDB007383.sdf
Basic Properties
Compound ID
E3L007383
Internal ID
BDB007383
Molecular formula
C33H40Cl2FN5O3
Molecular weight
644.619000
Exact mass
643.249224
XLogP
5.7255
TPSA
102.5700
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
44 / 6
Activity summary
IC50 < 3000.00000000 nM
1 activity record(s) imported
InChIKey
DTWGQRJFPSEIOM-KZDQUIMASA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CN(C(=O)NC3CCCCC3)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM170303 (preferred) BDBM170303 (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:BDBM170303 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170303 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CN(C(=O)NC3CCCCC3)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007383/BDB007383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007383/BDB007383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007383/BDB007383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007383/BDB007383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007383/BDB007383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170303 IC50 <3000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1