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BDBM218662

E3L010024
Internal ID: BDB010024
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010024/BDB010024.sdf
Basic Properties
Compound ID
E3L010024
Internal ID
BDB010024
Molecular formula
C26H25F4N5O2
Molecular weight
515.511000
Exact mass
515.194438
XLogP
5.1692
TPSA
91.5400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 119.00000000 nM
1 activity record(s) imported
InChIKey
PYCUGXUUUDZMCT-CKAQCJTGSA-N
SMILES
Cc1cccc(-c2nc3c(n2Cc2ccc(C(F)(F)F)c(F)c2)C(N[C@H](C)C2CC2)NC(C(=O)O)=N3)c1
Aliases
BDBM218662 (preferred) 6-{[(1r)-1-Cyclopropylethyl]amino}-7-[3-fluoro-4-(trifluoromethyl)benzyl]-8-(3-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM218662 (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:BDBM218662 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218662 Open - 10.7270/Q2RF5X1F
PubChem CID118566467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3c(n2Cc2ccc(C(F)(F)F)c(F)c2)C(N[C@H](C)C2CC2)NC(C(=O)O)=N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010024/BDB010024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010024/BDB010024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010024/BDB010024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010024/BDB010024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010024/BDB010024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218662 IC50 119 nM Moderate DOI: 10.7270/Q2RF5X1F 1