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BDBM129765

E3L005273
Internal ID: BDB005273
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005273/BDB005273.sdf
Basic Properties
Compound ID
E3L005273
Internal ID
BDB005273
Molecular formula
C27H25ClN8O3
Molecular weight
545.003000
Exact mass
544.173814
XLogP
4.6240
TPSA
111.5300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
AOTTVOYUTCWOFO-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(NC)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)c(=O)n(C)c2)cc1
Aliases
BDBM129765 (preferred) 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129765 (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:BDBM129765 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM129765 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129765 Open - 10.7270/Q29P309G
PubChem CID86766880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(NC)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/BDB005273/BDB005273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005273/BDB005273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005273/BDB005273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005273/BDB005273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005273/BDB005273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129765 IC50 0.6 nM Very high DOI: 10.7270/Q29P309G 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM129765 IC50 7800 nM Low DOI: 10.7270/Q29P309G 1