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BDBM221458

E3L010112
Internal ID: BDB010112
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010112/BDB010112.sdf
Basic Properties
Compound ID
E3L010112
Internal ID
BDB010112
Molecular formula
C28H28F3N5
Molecular weight
491.561000
Exact mass
491.229681
XLogP
6.6377
TPSA
46.8400
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 4475.00000000 nM
1 activity record(s) imported
InChIKey
PNUZBLIBTXBUPP-HSZRJFAPSA-N
SMILES
Cc1cccc(-c2nc3ncnc(N4CCC[C@@H]4C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM221458 (preferred) 6-[(2R)-2-cyclobutylpyrrolidin-1-yl]-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7H-purine (source_name) BDBM221458 (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:BDBM221458 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221458 Open - 10.7270/Q2RF5X1F
PubChem CID90317702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3ncnc(N4CCC[C@@H]4C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010112/BDB010112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010112/BDB010112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010112/BDB010112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010112/BDB010112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010112/BDB010112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221458 IC50 4475 nM Low DOI: 10.7270/Q2RF5X1F 1