< Back to small molecule database

BDBM213866

E3L008809
Internal ID: BDB008809
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008809/BDB008809.sdf
Basic Properties
Compound ID
E3L008809
Internal ID
BDB008809
Molecular formula
C29H27F3N6O2
Molecular weight
548.569000
Exact mass
548.214759
XLogP
6.3508
TPSA
97.8600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
UJCHABYNNNWUFS-MRXNPFEDSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc4c(ccn4C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM213866 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1-methyl-1h-indol-5-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213866 (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:BDBM213866 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213866 Open - 10.7270/Q2RF5X1F
PubChem CID90317865 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(-c3ccc4c(ccn4C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008809/BDB008809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008809/BDB008809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008809/BDB008809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008809/BDB008809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008809/BDB008809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213866 IC50 61 nM High DOI: 10.7270/Q2RF5X1F 1