< Back to small molecule database

BDBM129797

E3L005305
Internal ID: BDB005305
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005305/BDB005305.sdf
Basic Properties
Compound ID
E3L005305
Internal ID
BDB005305
Molecular formula
C28H27Cl2N5O3
Molecular weight
552.462000
Exact mass
551.149095
XLogP
6.6116
TPSA
82.3700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
XBJHBEQDHSREQB-HSZRJFAPSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM129797 (preferred) (R)-5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-2-methyl-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-1-isopropyl-5,6,-dihydro-1H-pyrrolo[3,4-d]imidazol-4-one (source_name) BDBM129797 (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:BDBM129797 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129797 Open - 10.7270/Q29P309G; 10.1016/j.bmcl.2018.08.027 PMID: 30217415
PubChem CID86766904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005305/BDB005305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005305/BDB005305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005305/BDB005305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005305/BDB005305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005305/BDB005305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129797 IC50 15 nM High DOI: 10.7270/Q29P309G 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129797 IC50 13 nM High DOI: 10.1016/j.bmcl.2018.08.027
PMID: 30217415 		1