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BDBM129752

E3L005260
Internal ID: BDB005260
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005260/BDB005260.sdf
Basic Properties
Compound ID
E3L005260
Internal ID
BDB005260
Molecular formula
C27H26Cl2N6O2
Molecular weight
537.451000
Exact mass
536.149429
XLogP
6.3363
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
BNIPFQDYJLTHKR-UHFFFAOYSA-N
SMILES
CNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Aliases
BDBM129752 (preferred) 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129752 (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:BDBM129752 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129752 Open - 10.7270/Q29P309G
PubChem CID86766869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005260/BDB005260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005260/BDB005260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005260/BDB005260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005260/BDB005260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005260/BDB005260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129752 IC50 0.19 nM Very high DOI: 10.7270/Q29P309G 1