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BDBM628661

E3L031456
Internal ID: BDB031456
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031456/BDB031456.sdf
Basic Properties
Compound ID
E3L031456
Internal ID
BDB031456
Molecular formula
C28H29Cl2FN2O5
Molecular weight
563.453000
Exact mass
562.143756
XLogP
4.6195
TPSA
103.1200
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
LUNMBGSAQSJZDI-MUUNZHRXSA-N
SMILES
CC(CO)(CO)CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628661 (preferred) BDBM628661 (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:BDBM628661 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628661 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CO)(CO)CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031456/BDB031456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031456/BDB031456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031456/BDB031456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031456/BDB031456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031456/BDB031456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628661 IC50 27 nM High DOI: 10.7270/Q2FJ2MZX 1