< Back to small molecule database

BDBM213846

E3L008789
Internal ID: BDB008789
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008789/BDB008789.sdf
Basic Properties
Compound ID
E3L008789
Internal ID
BDB008789
Molecular formula
C31H35F3N6O2
Molecular weight
580.655000
Exact mass
580.277359
XLogP
7.2328
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
XJYUSWHPIOERNH-GOSISDBHSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(CCC(C)(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM213846 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(3,3-dimethylbutyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213846 (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:BDBM213846 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213846 Open - 10.7270/Q2RF5X1F
PubChem CID77847291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(CCC(C)(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008789/BDB008789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008789/BDB008789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008789/BDB008789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008789/BDB008789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008789/BDB008789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213846 IC50 20 nM High DOI: 10.7270/Q2RF5X1F 1