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BDBM218173

E3L009951
Internal ID: BDB009951
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009951/BDB009951.sdf
Basic Properties
Compound ID
E3L009951
Internal ID
BDB009951
Molecular formula
C25H22F4N6O3
Molecular weight
530.482000
Exact mass
530.168951
XLogP
5.0117
TPSA
115.0500
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
QNNJYCJRYBCPKZ-GFCCVEGCSA-N
SMILES
COc1ncc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)cc1F
Aliases
BDBM218173 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-(5-fluoro-6-methoxy-pyridin-3-yl)-7-[4-(trifluoro-methyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218173 (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:BDBM218173 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218173 Open - 10.7270/Q2RF5X1F
PubChem CID90324934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009951/BDB009951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009951/BDB009951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009951/BDB009951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009951/BDB009951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009951/BDB009951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218173 IC50 310 nM Moderate DOI: 10.7270/Q2RF5X1F 1