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BDBM213850

E3L008793
Internal ID: BDB008793
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008793/BDB008793.sdf
Basic Properties
Compound ID
E3L008793
Internal ID
BDB008793
Molecular formula
C29H30F4N6O2
Molecular weight
570.591000
Exact mass
570.236637
XLogP
6.8250
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
DXTTWABJZFINNX-MRXNPFEDSA-N
SMILES
Cc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)cc1C(C)C
Aliases
BDBM213850 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-[3-fluoro-4-(trifluoromethyl)benzyl]-8-[5-methyl-4-(1-methylethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid (source_name) BDBM213850 (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:BDBM213850 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213850 Open - 10.7270/Q2RF5X1F
PubChem CID118558877 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)c(F)c2)cc1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008793/BDB008793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008793/BDB008793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008793/BDB008793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008793/BDB008793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008793/BDB008793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213850 IC50 16 nM High DOI: 10.7270/Q2RF5X1F 1