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BDBM533485

E3L023091
Internal ID: BDB023091
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023091/BDB023091.sdf
Basic Properties
Compound ID
E3L023091
Internal ID
BDB023091
Molecular formula
C19H20F2N4O4
Molecular weight
406.389000
Exact mass
406.145262
XLogP
1.1211
TPSA
115.8900
HBA / HBD
6 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
CFIHKSZSFICELW-YFTGLANFSA-N
SMILES
CO/N=c1\nc[nH]c2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
Aliases
BDBM533485 (preferred) (1S,2R,3R,5R)-3-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (source_name) BDBM533485 (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:BDBM533485 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533485 Open - 10.7270/Q25142D7
PubChem CID155169678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO/N=c1\nc[nH]c2c1ccn2[C@@H]1C[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/BDB023091/BDB023091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023091/BDB023091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023091/BDB023091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023091/BDB023091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023091/BDB023091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533485 IC50 95 nM High DOI: 10.7270/Q25142D7 1