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BDBM129890

E3L005396
Internal ID: BDB005396
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005396/BDB005396.sdf
Basic Properties
Compound ID
E3L005396
Internal ID
BDB005396
Molecular formula
C27H25Cl2FN6O2
Molecular weight
555.441000
Exact mass
554.140008
XLogP
6.1913
TPSA
76.3800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.11000000 nM
2 activity record(s) imported
InChIKey
LXBXYZLFDBLELV-UHFFFAOYSA-N
SMILES
COc1cnc(N(C)C)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129890 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129890 (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:BDBM129890 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129890 Open - 10.7270/Q29P309G
PubChem CID71679762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(N(C)C)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005396/BDB005396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005396/BDB005396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005396/BDB005396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005396/BDB005396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005396/BDB005396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129890 IC50 0.52 nM Very high DOI: 10.7270/Q29P309G 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129890 IC50 0.11 nM Very high DOI: 10.7270/Q29P309G 1