< Back to small molecule database

BDBM212786

E3L008681
Internal ID: BDB008681
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008681/BDB008681.sdf
Basic Properties
Compound ID
E3L008681
Internal ID
BDB008681
Molecular formula
C27H27F3N6O3
Molecular weight
540.546000
Exact mass
540.209673
XLogP
5.5711
TPSA
115.0500
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
VYCQIWRSJCZLRW-OAHLLOKOSA-N
SMILES
COc1ccc(C)nc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM212786 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(3-methoxy-6-methylpyridin-2-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM212786 (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:BDBM212786 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212786 Open - 10.7270/Q2RF5X1F
PubChem CID77847459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)nc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008681/BDB008681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008681/BDB008681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008681/BDB008681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008681/BDB008681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008681/BDB008681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM212786 IC50 13 nM High DOI: 10.7270/Q2RF5X1F 1