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BDBM50523659

E3L059136
Internal ID: BDB059136
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059136/BDB059136.sdf
Basic Properties
Compound ID
E3L059136
Internal ID
BDB059136
Molecular formula
C18H18F2N4O3
Molecular weight
376.363000
Exact mass
376.134697
XLogP
1.3371
TPSA
106.4200
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
CATWWGFETIUKQV-ORDFZIBCSA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](N)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
Aliases
BDBM50523659 (preferred) (2R,3S,4R,5R)-2-[(R)-amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (source_name) BDBM50523659 (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:BDBM50523659 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523659 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID122482791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](N)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/BDB059136/BDB059136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059136/BDB059136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059136/BDB059136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059136/BDB059136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059136/BDB059136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523659 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1