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BDBM50300120

E3L051476
Internal ID: BDB051476
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB051476/BDB051476.sdf
Basic Properties
Compound ID
E3L051476
Internal ID
BDB051476
Molecular formula
C26H30Cl2FN3O4
Molecular weight
538.447000
Exact mass
537.159740
XLogP
3.3522
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
BROUFXKDLPNALC-GTJCPKOCSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
Aliases
BDBM50300120 (preferred) BDBM50300120 (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:BDBM50300120 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300120 Open - 10.1021/jm901400z PMID: 19928922
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)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051476/BDB051476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051476/BDB051476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051476/BDB051476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051476/BDB051476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051476/BDB051476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50300120 IC50 189 nM Moderate DOI: 10.1021/jm901400z
PMID: 19928922 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50300120 Ki 15 nM High DOI: 10.1021/jm901400z
PMID: 19928922 		1