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BDBM218605

E3L010019
Internal ID: BDB010019
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010019/BDB010019.sdf
Basic Properties
Compound ID
E3L010019
Internal ID
BDB010019
Molecular formula
C26H23F4N5O2
Molecular weight
513.495000
Exact mass
513.178788
XLogP
5.9165
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4140.00000000 nM
1 activity record(s) imported
InChIKey
ZIDZYYAWURFFNQ-CQSZACIVSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(F)c(C(F)(F)F)c2)c1
Aliases
BDBM218605 (preferred) 6-{[(1R)-1-cyclopropylethyl]amino}-7-[4-fluoro-3-(trifluoromethyl)benzyl]-8-(3-methylphenyl)-7H-purine-2-carboxylic acid (source_name) BDBM218605 (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:BDBM218605 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218605 Open - 10.7270/Q2RF5X1F
PubChem CID90325051 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(F)c(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010019/BDB010019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010019/BDB010019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010019/BDB010019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010019/BDB010019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010019/BDB010019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218605 IC50 4140 nM Low DOI: 10.7270/Q2RF5X1F 1