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BDBM224277

E3L010702
Internal ID: BDB010702
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010702/BDB010702.sdf
Basic Properties
Compound ID
E3L010702
Internal ID
BDB010702
Molecular formula
C27H34F2N6O2
Molecular weight
512.605000
Exact mass
512.271131
XLogP
6.1359
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
AZTWWGMBWAPTPW-MRXNPFEDSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(F)(F)CC2)c1
Aliases
BDBM224277 (preferred) (r)-6-((1-Cyclobutylethyl)amino)-7-((4,4-difluorocyclohexyl)methyl)-8-(4-isopropylpyridin-2-yl)-7h-purine-2-carboxylic acid (source_name) BDBM224277 (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:BDBM224277 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224277 Open - 10.7270/Q2RF5X1F
PubChem CID118558950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(F)(F)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010702/BDB010702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010702/BDB010702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010702/BDB010702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010702/BDB010702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010702/BDB010702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224277 IC50 57 nM High DOI: 10.7270/Q2RF5X1F 1