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BDBM129727

E3L005235
Internal ID: BDB005235
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB005235/BDB005235.sdf
Basic Properties
Compound ID
E3L005235
Internal ID
BDB005235
Molecular formula
C28H26Cl2N4O2
Molecular weight
521.448000
Exact mass
520.143281
XLogP
7.2080
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 7090.00000000 nM
1 activity record(s) imported
InChIKey
DDVYETORLOKDSF-UHFFFAOYSA-N
SMILES
COc1ccncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129727 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129727 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM129727 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129727 Open - 10.7270/Q29P309G
PubChem CID71678261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005235/BDB005235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005235/BDB005235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005235/BDB005235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005235/BDB005235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005235/BDB005235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM129727 IC50 7090 nM Low DOI: 10.7270/Q29P309G 1