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BDBM130027

E3L005519
Internal ID: BDB005519
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005519/BDB005519.sdf
Basic Properties
Compound ID
E3L005519
Internal ID
BDB005519
Molecular formula
C27H27ClFN7O3
Molecular weight
552.010000
Exact mass
551.184794
XLogP
5.0914
TPSA
100.1900
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.77000000 nM
1 activity record(s) imported
InChIKey
XAAASJWUJVIXBI-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2c(F)c(C4CC4)nn2C)C3=O)c(OC)n1
Aliases
BDBM130027 (preferred) 4-(4-chlorophenyl)-5-(3-cyclopropyl-4-fluoro-1-methylpyrazol-5-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130027 (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:BDBM130027 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130027 Open - 10.7270/Q29P309G
PubChem CID86767061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2c(F)c(C4CC4)nn2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005519/BDB005519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005519/BDB005519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005519/BDB005519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005519/BDB005519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005519/BDB005519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130027 IC50 1.77 nM Very high DOI: 10.7270/Q29P309G 1