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BDBM221456

E3L010110
Internal ID: BDB010110
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010110/BDB010110.sdf
Basic Properties
Compound ID
E3L010110
Internal ID
BDB010110
Molecular formula
C31H33F3N6O4
Molecular weight
610.637000
Exact mass
610.251538
XLogP
5.0363
TPSA
142.2600
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 832.00000000 nM
1 activity record(s) imported
InChIKey
MSFUMPYFROHSHS-HSZRJFAPSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCC(=O)NCCO)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM221456 (preferred) 6-({(1r)-1-Cyclobutyl-4-[(2-hydroxyethyl)amino]-4-oxobutyl}amino)-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221456 (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:BDBM221456 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221456 Open - 10.7270/Q2RF5X1F
PubChem CID118558814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCC(=O)NCCO)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010110/BDB010110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010110/BDB010110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010110/BDB010110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010110/BDB010110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010110/BDB010110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221456 IC50 832 nM Moderate DOI: 10.7270/Q2RF5X1F 1