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BDBM213261

E3L008714
Internal ID: BDB008714
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008714/BDB008714.sdf
Basic Properties
Compound ID
E3L008714
Internal ID
BDB008714
Molecular formula
C29H25F3N6O2S
Molecular weight
578.620000
Exact mass
578.171180
XLogP
6.9826
TPSA
105.8200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 5.95400000 nM
1 activity record(s) imported
InChIKey
JPGSWTKULNKKFB-MRXNPFEDSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(-c4cccs4)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM213261 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4-thiophen-2-ylpyridin-2-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213261 (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:BDBM213261 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213261 Open - 10.7270/Q2RF5X1F
PubChem CID77846785 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(-c3cc(-c4cccs4)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008714/BDB008714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008714/BDB008714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008714/BDB008714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008714/BDB008714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008714/BDB008714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213261 IC50 5.954 nM Very high DOI: 10.7270/Q2RF5X1F 1