< Back to small molecule database

BDBM129751

E3L005259
Internal ID: BDB005259
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005259/BDB005259.sdf
Basic Properties
Compound ID
E3L005259
Internal ID
BDB005259
Molecular formula
C27H25Cl2N5O2
Molecular weight
522.436000
Exact mass
521.138530
XLogP
6.6030
TPSA
73.1400
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.26000000 nM
2 activity record(s) imported
InChIKey
ZINGSQHFPIBXGS-UHFFFAOYSA-N
SMILES
COc1ncncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129751 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129751 (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:BDBM129751 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129751 Open - 10.7270/Q29P309G; 10.1016/j.bmcl.2018.08.027 PMID: 30217415
PubChem CID86766868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005259/BDB005259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005259/BDB005259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005259/BDB005259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005259/BDB005259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005259/BDB005259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129751 IC50 0.26 nM Very high DOI: 10.1016/j.bmcl.2018.08.027
PMID: 30217415 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129751 IC50 0.37 nM Very high DOI: 10.7270/Q29P309G 1