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BDBM213853

E3L008796
Internal ID: BDB008796
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008796/BDB008796.sdf
Basic Properties
Compound ID
E3L008796
Internal ID
BDB008796
Molecular formula
C25H26F3N7O2
Molecular weight
513.524000
Exact mass
513.210008
XLogP
4.9010
TPSA
110.7500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 138.00000000 nM
1 activity record(s) imported
InChIKey
KYPQNKAGEBEZAW-CYBMUJFWSA-N
SMILES
Cc1c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)cnn1C
Aliases
BDBM213853 (preferred) 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1,5-dimethylpyrazol-4-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (source_name) BDBM213853 (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:BDBM213853 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213853 Open - 10.7270/Q2RF5X1F
PubChem CID90317885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)cnn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008796/BDB008796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008796/BDB008796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008796/BDB008796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008796/BDB008796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008796/BDB008796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213853 IC50 138 nM Moderate DOI: 10.7270/Q2RF5X1F 1