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BDBM218328

E3L009993
Internal ID: BDB009993
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009993/BDB009993.sdf
Basic Properties
Compound ID
E3L009993
Internal ID
BDB009993
Molecular formula
C24H23F3N6O2S
Molecular weight
516.549000
Exact mass
516.155530
XLogP
5.6240
TPSA
105.8200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
RPXFXBIQHPYQTR-CYBMUJFWSA-N
SMILES
Cc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)s1
Aliases
BDBM218328 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(5-methyl-1,3-thiazol-2-yl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218328 (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:BDBM218328 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218328 Open - 10.7270/Q2RF5X1F
PubChem CID90318767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009993/BDB009993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009993/BDB009993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009993/BDB009993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009993/BDB009993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009993/BDB009993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218328 IC50 42 nM High DOI: 10.7270/Q2RF5X1F 1