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BDBM170306

E3L007386
Internal ID: BDB007386
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007386/BDB007386.sdf
Basic Properties
Compound ID
E3L007386
Internal ID
BDB007386
Molecular formula
C31H38Cl2FN5O3
Molecular weight
618.581000
Exact mass
617.233574
XLogP
5.1929
TPSA
102.5700
HBA / HBD
4 / 4
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
UNMXSYQWFIMBED-IUXWYWOJSA-N
SMILES
CCCCNC(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
Aliases
BDBM170306 (preferred) BDBM170306 (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:BDBM170306 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170306 Open - 10.7270/Q2DF6Q0S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007386/BDB007386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007386/BDB007386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007386/BDB007386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007386/BDB007386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007386/BDB007386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170306 IC50 <100 nM High DOI: 10.7270/Q2DF6Q0S 1