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BDBM129864

E3L005370
Internal ID: BDB005370
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005370/BDB005370.sdf
Basic Properties
Compound ID
E3L005370
Internal ID
BDB005370
Molecular formula
C31H27Cl2N5O
Molecular weight
556.497000
Exact mass
555.159266
XLogP
8.1945
TPSA
66.8100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
DPBKTMYFTUQWIW-UHFFFAOYSA-N
SMILES
Cc1nc(-c2cccc(-c3nc4c(n3C(C)C)C(c3ccc(Cl)cc3)N(c3cc(Cl)ccc3C)C4=O)c2)c[nH]1
Aliases
BDBM129864 (preferred) 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[3-(2-methyl-1H-imidazol-5-yl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129864 (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:BDBM129864 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129864 Open - 10.7270/Q29P309G
PubChem CID89720203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2cccc(-c3nc4c(n3C(C)C)C(c3ccc(Cl)cc3)N(c3cc(Cl)ccc3C)C4=O)c2)c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005370/BDB005370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005370/BDB005370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005370/BDB005370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005370/BDB005370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005370/BDB005370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129864 IC50 1.7 nM Very high DOI: 10.7270/Q29P309G 1