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BDBM210183

E3L008534
Internal ID: BDB008534
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008534/BDB008534.sdf
Basic Properties
Compound ID
E3L008534
Internal ID
BDB008534
Molecular formula
C30H28F7N5O3
Molecular weight
639.572000
Exact mass
639.208037
XLogP
8.0202
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
VDXPCMABCGDGDB-OAHLLOKOSA-N
SMILES
CC(C)c1ccc(OC(F)(F)F)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1
Aliases
BDBM210183 (preferred) (r)-6-((1-Cyclobutylethyl)amino)-7-(3-fluoro-4-(trifluoromethyl)benzyl)-8-(5-isopropyl-2-(trifluoromethoxy)phenyl)-7h-purine-2-carboxylic acid (source_name) BDBM210183 (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:BDBM210183 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM210183 Open - 10.7270/Q2RF5X1F
PubChem CID77847203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(OC(F)(F)F)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008534/BDB008534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008534/BDB008534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008534/BDB008534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008534/BDB008534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008534/BDB008534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM210183 IC50 15 nM High DOI: 10.7270/Q2RF5X1F 1