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BDBM50436687

E3L056096
Internal ID: BDB056096
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056096/BDB056096.sdf
Basic Properties
Compound ID
E3L056096
Internal ID
BDB056096
Molecular formula
C27H30Cl2FN3O3
Molecular weight
534.459000
Exact mass
533.164825
XLogP
4.5223
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
NLQIFYWAHULSET-KYVJPXILSA-N
SMILES
CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM50436687 (preferred) BDBM50436687 (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:BDBM50436687 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436687 Open - 10.1021/jm4005708 PMID: 23786219
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)N[C@H]2C[C@@H](O)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/BDB056096/BDB056096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056096/BDB056096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056096/BDB056096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056096/BDB056096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056096/BDB056096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436687 IC50 8.2 nM Very high DOI: 10.1021/jm4005708
PMID: 23786219 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436687 Ki 1.1 nM Very high DOI: 10.1021/jm4005708
PMID: 23786219 		1