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BDBM130014

E3L005507
Internal ID: BDB005507
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005507/BDB005507.sdf
Basic Properties
Compound ID
E3L005507
Internal ID
BDB005507
Molecular formula
C27H26Cl2N6O4
Molecular weight
569.449000
Exact mass
568.139259
XLogP
5.1764
TPSA
104.3700
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
PEPZVXADZBSXJG-UHFFFAOYSA-N
SMILES
CCn1cc(Cl)cc(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)c1=O
Aliases
BDBM130014 (preferred) 5-(5-chloro-1-ethyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130014 (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:BDBM130014 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130014 Open - 10.7270/Q29P309G
PubChem CID86767052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(Cl)cc(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005507/BDB005507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005507/BDB005507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005507/BDB005507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005507/BDB005507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005507/BDB005507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130014 IC50 0.32 nM Very high DOI: 10.7270/Q29P309G 1