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BDBM129763

E3L005271
Internal ID: BDB005271
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005271/BDB005271.sdf
Basic Properties
Compound ID
E3L005271
Internal ID
BDB005271
Molecular formula
C29H28ClN7O2
Molecular weight
542.043000
Exact mass
541.199301
XLogP
6.2580
TPSA
80.7400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.11000000 nM
1 activity record(s) imported
InChIKey
SLDHXOHIMFEVPD-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(N(C)C)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)ccc2C)cc1
Aliases
BDBM129763 (preferred) 5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-(4-isocyanophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129763 (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:BDBM129763 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129763 Open - 10.7270/Q29P309G
PubChem CID86766878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(N(C)C)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)ccc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005271/BDB005271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005271/BDB005271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005271/BDB005271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005271/BDB005271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005271/BDB005271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129763 IC50 0.11 nM Very high DOI: 10.7270/Q29P309G 1