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BDBM533461

E3L023074
Internal ID: BDB023074
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023074/BDB023074.sdf
Basic Properties
Compound ID
E3L023074
Internal ID
BDB023074
Molecular formula
C19H17Cl2F3N4O5
Molecular weight
509.268000
Exact mass
508.052810
XLogP
2.4186
TPSA
125.1200
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
MGSHKRIIABUSCJ-KQVLKZGSSA-N
SMILES
O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1ccc2/c(=N/OCC(F)(F)F)nc[nH]c21
Aliases
BDBM533461 (preferred) (2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (source_name) BDBM533461 (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:BDBM533461 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533461 Open - 10.7270/Q25142D7
PubChem CID135307589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1ccc2/c(=N/OCC(F)(F)F)nc[nH]c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023074/BDB023074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023074/BDB023074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023074/BDB023074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023074/BDB023074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023074/BDB023074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533461 IC50 30 nM High DOI: 10.7270/Q25142D7 1