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BDBM130031

E3L005523
Internal ID: BDB005523
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005523/BDB005523.sdf
Basic Properties
Compound ID
E3L005523
Internal ID
BDB005523
Molecular formula
C26H23Cl2FN6O3
Molecular weight
557.413000
Exact mass
556.119272
XLogP
5.3340
TPSA
108.3900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.37100000 nM
1 activity record(s) imported
InChIKey
XBFIBOYFIFCARJ-ILRUXTBWSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(N)nc2OC)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM130031 (preferred) 2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130031 (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:BDBM130031 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130031 Open - 10.7270/Q29P309G
PubChem CID86767064 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)nc2c1C(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/BDB005523/BDB005523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005523/BDB005523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005523/BDB005523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005523/BDB005523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005523/BDB005523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130031 IC50 0.371 nM Very high DOI: 10.7270/Q29P309G 1