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BDBM223740

E3L010432
Internal ID: BDB010432
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010432/BDB010432.sdf
Basic Properties
Compound ID
E3L010432
Internal ID
BDB010432
Molecular formula
C28H31F3N6O
Molecular weight
524.591000
Exact mass
524.251144
XLogP
6.1716
TPSA
88.7500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 597.00000000 nM
1 activity record(s) imported
InChIKey
UTJKAWNHWMWUAV-QGZVFWFLSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(CO)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM223740 (preferred) (6-{[(1R)-1-cyclobutylethyl]amino}-8-[4-(propan-2-yl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7H-purin-2-yl)methanol (source_name) BDBM223740 (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:BDBM223740 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223740 Open - 10.7270/Q2RF5X1F
PubChem CID90325302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(CO)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010432/BDB010432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010432/BDB010432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010432/BDB010432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010432/BDB010432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010432/BDB010432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223740 IC50 597 nM Moderate DOI: 10.7270/Q2RF5X1F 1