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BDBM170357

E3L007428
Internal ID: BDB007428
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007428/BDB007428.sdf
Basic Properties
Compound ID
E3L007428
Internal ID
BDB007428
Molecular formula
C31H40ClF2N3O4
Molecular weight
592.127000
Exact mass
591.267541
XLogP
4.5964
TPSA
101.9000
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
MQWCQUCGCWNIAO-RFHZMROGSA-N
SMILES
CC(C)CC(C)(C)C[C@H]1N(C)[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12
Aliases
BDBM170357 (preferred) BDBM170357 (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:BDBM170357 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170357 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(C)(C)C[C@H]1N(C)[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(F)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007428/BDB007428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007428/BDB007428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007428/BDB007428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007428/BDB007428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007428/BDB007428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170357 IC50 >1000 nM Moderate DOI: 10.7270/Q2DF6Q0S 1