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BDBM771455

E3L041052
Internal ID: BDB041052
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB041052/BDB041052.sdf
Basic Properties
Compound ID
E3L041052
Internal ID
BDB041052
Molecular formula
C28H22Cl2FN5O4
Molecular weight
582.419000
Exact mass
581.103288
XLogP
5.7099
TPSA
98.5800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
Ki unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
GOASEPABROQYQN-NDEPHWFRSA-N
SMILES
COc1ncc(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)c(OC)n1
Aliases
BDBM771455 (preferred) BDBM771455 (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:BDBM771455 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771455 Open - 10.7270/Q2H136SJ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041052/BDB041052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041052/BDB041052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041052/BDB041052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041052/BDB041052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041052/BDB041052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM771455 Ki 1.7 nM Very high DOI: 10.7270/Q2H136SJ 1