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BDBM771518

E3L041056
Internal ID: BDB041056
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB041056/BDB041056.sdf
Basic Properties
Compound ID
E3L041056
Internal ID
BDB041056
Molecular formula
C30H26Cl2FN5O3
Molecular weight
594.474000
Exact mass
593.139673
XLogP
6.3723
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
QFMOAQDUPNHDQU-PMERELPUSA-N
SMILES
COc1cc(N(C)C)ncc1-n1cc2c(c1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1F)C2=O
Aliases
BDBM771518 (preferred) BDBM771518 (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:BDBM771518 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771518 Open - 10.7270/Q2H136SJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N(C)C)ncc1-n1cc2c(c1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041056/BDB041056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041056/BDB041056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041056/BDB041056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041056/BDB041056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041056/BDB041056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM771518 Ki 1.7 nM Very high DOI: 10.7270/Q2H136SJ 1