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BDBM236271

E3L011222
Internal ID: BDB011222
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011222/BDB011222.sdf
Basic Properties
Compound ID
E3L011222
Internal ID
BDB011222
Molecular formula
C28H26Cl2N4O3
Molecular weight
537.447000
Exact mass
536.138196
XLogP
6.9082
TPSA
69.4800
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
YZFOGCNKBSEULT-XMMPIXPASA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM236271 (preferred) (R)-5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-1-isopropyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236271 (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:BDBM236271 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236271 Open - 10.7270/Q2DN43XR
PubChem CID72206456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011222/BDB011222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011222/BDB011222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011222/BDB011222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011222/BDB011222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011222/BDB011222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236271 IC50 30 nM High DOI: 10.7270/Q2DN43XR 1