< Back to small molecule database

BDBM129777

E3L005285
Internal ID: BDB005285
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005285/BDB005285.sdf
Basic Properties
Compound ID
E3L005285
Internal ID
BDB005285
Molecular formula
C26H21ClFN7O2
Molecular weight
517.952000
Exact mass
517.142929
XLogP
5.6049
TPSA
103.5200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.21000000 nM
1 activity record(s) imported
InChIKey
HKZYTKQFISYGFA-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(N)nc4OC)n3C(C)C)C(=O)N2c2ccc(F)c(Cl)c2)cc1
Aliases
BDBM129777 (preferred) 2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-4-fluorophenyl)-4-(4-isocyanophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129777 (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:BDBM129777 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129777 Open - 10.7270/Q29P309G
PubChem CID86766890 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)nc4OC)n3C(C)C)C(=O)N2c2ccc(F)c(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005285/BDB005285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005285/BDB005285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005285/BDB005285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005285/BDB005285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005285/BDB005285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129777 IC50 1.21 nM Very high DOI: 10.7270/Q29P309G 1