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BDBM170281

E3L007362
Internal ID: BDB007362
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007362/BDB007362.sdf
Basic Properties
Compound ID
E3L007362
Internal ID
BDB007362
Molecular formula
C32H40Cl2FN5O3
Molecular weight
632.608000
Exact mass
631.249224
XLogP
4.5053
TPSA
84.9900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
ILVROSWTCMNMOT-AJFCMVSNSA-N
SMILES
CN(C)CCC(=O)N1CCN(C(=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
BDBM170281 (preferred) BDBM170281 (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:BDBM170281 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170281 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCC(=O)N1CCN(C(=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/BDB007362/BDB007362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007362/BDB007362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007362/BDB007362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007362/BDB007362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007362/BDB007362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170281 IC50 <10000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1