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BDBM236263

E3L011214
Internal ID: BDB011214
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011214/BDB011214.sdf
Basic Properties
Compound ID
E3L011214
Internal ID
BDB011214
Molecular formula
C27H24Cl2N4O2
Molecular weight
507.421000
Exact mass
506.127631
XLogP
6.8996
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 0.30800000 nM
1 activity record(s) imported
InChIKey
BGPLNPYJPVUTME-UHFFFAOYSA-N
SMILES
COc1ncncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM236263 (preferred) 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(4-methoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236263 (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:BDBM236263 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236263 Open - 10.7270/Q2DN43XR
PubChem CID72206278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011214/BDB011214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011214/BDB011214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011214/BDB011214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011214/BDB011214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011214/BDB011214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236263 IC50 0.308 nM Very high DOI: 10.7270/Q2DN43XR 1