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BDBM236468

E3L011418
Internal ID: BDB011418
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011418/BDB011418.sdf
Basic Properties
Compound ID
E3L011418
Internal ID
BDB011418
Molecular formula
C27H24Cl2FN5O3
Molecular weight
556.425000
Exact mass
555.124023
XLogP
5.9390
TPSA
95.5000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.36200000 nM
1 activity record(s) imported
InChIKey
FGPTWTSRUGMJDE-PDNQZYNLSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(N)nc2OC)cc2c1C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM236468 (preferred) 2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-1-[(2R)-1-methoxypropan-2-yl]-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236468 (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:BDBM236468 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236468 Open - 10.7270/Q2DN43XR
PubChem CID90058496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(N)nc2OC)cc2c1C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011418/BDB011418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011418/BDB011418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011418/BDB011418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011418/BDB011418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011418/BDB011418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236468 IC50 0.362 nM Very high DOI: 10.7270/Q2DN43XR 1