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BDBM129764

E3L005272
Internal ID: BDB005272
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005272/BDB005272.sdf
Basic Properties
Compound ID
E3L005272
Internal ID
BDB005272
Molecular formula
C28H27ClN8O3
Molecular weight
559.030000
Exact mass
558.189464
XLogP
4.6483
TPSA
102.7400
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.27000000 nM
2 activity record(s) imported
InChIKey
BVXRQVJVSOCXMR-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(N(C)C)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)cc1
Aliases
BDBM129764 (preferred) 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-(4-isocyanophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129764 (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:BDBM129764 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM129764 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129764 Open - 10.7270/Q29P309G
PubChem CID86766879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(N(C)C)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005272/BDB005272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005272/BDB005272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005272/BDB005272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005272/BDB005272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005272/BDB005272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129764 IC50 0.27 nM Very high DOI: 10.7270/Q29P309G 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM129764 IC50 3380 nM Low DOI: 10.7270/Q29P309G 1