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BDBM50502499

E3L058075
Internal ID: BDB058075
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058075/BDB058075.sdf
Basic Properties
Compound ID
E3L058075
Internal ID
BDB058075
Molecular formula
C20H20F2N4O5
Molecular weight
434.399000
Exact mass
434.140176
XLogP
1.0632
TPSA
129.7300
HBA / HBD
8 / 4
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
WPJVJIWFDRRKJW-QRXRQMIZSA-N
SMILES
CC(=O)CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
Aliases
BDBM50502499 (preferred) 1-[[7-[(2R,3R,4S,5R)-5-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-one (source_name) BDBM50502499 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50502499 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502499 Open - 10.1021/acsmedchemlett.9b00074 PMID: 31312404
PubChem CID135316976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058075/BDB058075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058075/BDB058075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058075/BDB058075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058075/BDB058075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058075/BDB058075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50502499 IC50 79 nM High DOI: 10.1021/acsmedchemlett.9b00074
PMID: 31312404 		1