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BDBM213845

E3L008788
Internal ID: BDB008788
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008788/BDB008788.sdf
Basic Properties
Compound ID
E3L008788
Internal ID
BDB008788
Molecular formula
C29H31F3N6O2
Molecular weight
552.601000
Exact mass
552.246059
XLogP
6.6859
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 59.00000000 nM
1 activity record(s) imported
InChIKey
NFPWPVBREXKEHT-QGZVFWFLSA-N
SMILES
Cc1c(C(C)C)ccnc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM213845 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[3-methyl-4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213845 (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:BDBM213845 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213845 Open - 10.7270/Q2RF5X1F
PubChem CID77847210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(C)C)ccnc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008788/BDB008788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008788/BDB008788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008788/BDB008788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008788/BDB008788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008788/BDB008788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213845 IC50 59 nM High DOI: 10.7270/Q2RF5X1F 1