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BDBM130028

E3L005520
Internal ID: BDB005520
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005520/BDB005520.sdf
Basic Properties
Compound ID
E3L005520
Internal ID
BDB005520
Molecular formula
C28H28ClFN6O3
Molecular weight
551.022000
Exact mass
550.189545
XLogP
4.9915
TPSA
87.1800
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 3.22400000 nM
1 activity record(s) imported
InChIKey
UMUKEMGFKUMRBP-UHFFFAOYSA-N
SMILES
COc1cn(C)c(=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C3CC3)nn1C)C2=O
Aliases
BDBM130028 (preferred) 4-(4-chlorophenyl)-5-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-(5-methoxy-1-methyl-2-oxo-4-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130028 (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:BDBM130028 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130028 Open - 10.7270/Q29P309G
PubChem CID86767062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cn(C)c(=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C3CC3)nn1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005520/BDB005520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005520/BDB005520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005520/BDB005520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005520/BDB005520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005520/BDB005520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130028 IC50 3.224 nM Very high DOI: 10.7270/Q29P309G 1