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BDBM50041031

E3L044787
Internal ID: BDB044787
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044787/BDB044787.sdf
Basic Properties
Compound ID
E3L044787
Internal ID
BDB044787
Molecular formula
C28H32Cl2FN3O3
Molecular weight
548.486000
Exact mass
547.180475
XLogP
5.0565
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 3.40000000 nM
2 activity record(s) imported
InChIKey
IRTYMVBGDAJRNN-XLKFOPSHSA-N
SMILES
CCC1(CC)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50041031 (preferred) BDBM50041031 (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:BDBM50041031 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041031 Open - 10.1021/jm501541j PMID: 25496041
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(CC)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[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/BDB044787/BDB044787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044787/BDB044787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044787/BDB044787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044787/BDB044787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044787/BDB044787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041031 IC50 33 nM High DOI: 10.1021/jm501541j
PMID: 25496041 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041031 Ki 3.4 nM Very high DOI: 10.1021/jm501541j
PMID: 25496041 		1