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BDBM223763

E3L010454
Internal ID: BDB010454
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010454/BDB010454.sdf
Basic Properties
Compound ID
E3L010454
Internal ID
BDB010454
Molecular formula
C27H27F3N6O3S
Molecular weight
572.613000
Exact mass
572.181744
XLogP
4.7686
TPSA
118.8700
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1067.00000000 nM
1 activity record(s) imported
InChIKey
VYKKSZIIZBZKCR-MRXNPFEDSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)NS(C)(=O)=O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM223763 (preferred) 6-{[(1r)-1-Cyclopropylethyl]amino}-8-(3-methylphenyl)-n-(methylsulfonyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxamide (source_name) BDBM223763 (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:BDBM223763 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223763 Open - 10.7270/Q2RF5X1F
PubChem CID118558532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)NS(C)(=O)=O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010454/BDB010454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010454/BDB010454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010454/BDB010454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010454/BDB010454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010454/BDB010454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223763 IC50 1067 nM Low DOI: 10.7270/Q2RF5X1F 1