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BDBM223766

E3L010457
Internal ID: BDB010457
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010457/BDB010457.sdf
Basic Properties
Compound ID
E3L010457
Internal ID
BDB010457
Molecular formula
C28H27F3N8
Molecular weight
532.574000
Exact mass
532.231078
XLogP
6.2544
TPSA
97.2000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 314.00000000 nM
1 activity record(s) imported
InChIKey
SMHYTDXAEJMOCR-QGZVFWFLSA-N
SMILES
Cc1cccc(-c2nc3nc(-c4nc[nH]n4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM223766 (preferred) n-[(1r)-1-Cyclopropylethyl]-8-(3-methylphenyl)-2-(1h-1,2,4-triazol-3-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purin-6-amine (source_name) BDBM223766 (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:BDBM223766 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223766 Open - 10.7270/Q2RF5X1F
PubChem CID118566489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(-c4nc[nH]n4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010457/BDB010457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010457/BDB010457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010457/BDB010457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010457/BDB010457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010457/BDB010457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223766 IC50 314 nM Moderate DOI: 10.7270/Q2RF5X1F 1