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BDBM170391

E3L007459
Internal ID: BDB007459
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007459/BDB007459.sdf
Basic Properties
Compound ID
E3L007459
Internal ID
BDB007459
Molecular formula
C32H42Cl2FN5O2
Molecular weight
618.625000
Exact mass
617.269959
XLogP
5.0266
TPSA
76.7100
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 < 3000.00000000 nM
1 activity record(s) imported
InChIKey
DMWNVBHSSYSUHN-IDSQFFPFSA-N
SMILES
CCCN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1
Aliases
BDBM170391 (preferred) BDBM170391 (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:BDBM170391 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170391 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007459/BDB007459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007459/BDB007459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007459/BDB007459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007459/BDB007459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007459/BDB007459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170391 IC50 <3000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1