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BDBM112755

E3L004519
Internal ID: BDB004519
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004519/BDB004519.sdf
Basic Properties
Compound ID
E3L004519
Internal ID
BDB004519
Molecular formula
C31H37Cl2FN4O4S
Molecular weight
651.632000
Exact mass
650.189660
XLogP
4.4061
TPSA
107.6100
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
DJKVIZGHBJETHE-ZRLKGHKBSA-N
SMILES
CS(=O)(=O)CCN1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
Aliases
BDBM112755 (preferred) BDBM112755 (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:BDBM112755 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112755 Open - 10.7270/Q2W094KC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)CCN1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004519/BDB004519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004519/BDB004519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004519/BDB004519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004519/BDB004519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004519/BDB004519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112755 IC50 <100 nM High DOI: 10.7270/Q2W094KC 1