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BDBM213870

E3L008813
Internal ID: BDB008813
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008813/BDB008813.sdf
Basic Properties
Compound ID
E3L008813
Internal ID
BDB008813
Molecular formula
C32H27F4N5O2
Molecular weight
589.593000
Exact mass
589.210088
XLogP
7.6652
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 344.00000000 nM
1 activity record(s) imported
InChIKey
JODXQQQVZJOIAX-GOSISDBHSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc(-c4ccccc4)c(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM213870 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-fluorobiphenyl-4-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213870 (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:BDBM213870 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213870 Open - 10.7270/Q2RF5X1F
PubChem CID118558648 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(-c3ccc(-c4ccccc4)c(F)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/BDB008813/BDB008813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008813/BDB008813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008813/BDB008813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008813/BDB008813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008813/BDB008813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213870 IC50 344 nM Moderate DOI: 10.7270/Q2RF5X1F 1