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BDBM129815

E3L005323
Internal ID: BDB005323
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005323/BDB005323.sdf
Basic Properties
Compound ID
E3L005323
Internal ID
BDB005323
Molecular formula
C29H30ClN7O3
Molecular weight
560.058000
Exact mass
559.209866
XLogP
4.8061
TPSA
119.4700
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
KDUYBJFMZZLHIB-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(N)=O)cc1C)C2=O
Aliases
BDBM129815 (preferred) 4-[4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]-3-methylbenzamide (source_name) BDBM129815 (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:BDBM129815 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129815 Open - 10.7270/Q29P309G
PubChem CID86766916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(N)=O)cc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005323/BDB005323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005323/BDB005323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005323/BDB005323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005323/BDB005323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005323/BDB005323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129815 IC50 0.32 nM Very high DOI: 10.7270/Q29P309G 1