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US11111237, Example 139

E3L021547
Internal ID: BDB021547
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021547/BDB021547.sdf
Basic Properties
Compound ID
E3L021547
Internal ID
BDB021547
Molecular formula
C28H31FN4O3
Molecular weight
490.579000
Exact mass
490.238019
XLogP
3.1109
TPSA
69.1400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XWURGYZXQSHEKV-XMMPIXPASA-N
SMILES
CN1CCN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)c2ccc(OCc3ccc(F)cn3)cc21
Aliases
BDBM517998 (preferred) US11111237, Example 139 (source_name) BDBM517998 (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:BDBM517998 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517998 Open - 10.7270/Q20K2DP5
PubChem CID156207782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)c2ccc(OCc3ccc(F)cn3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021547/BDB021547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021547/BDB021547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021547/BDB021547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021547/BDB021547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021547/BDB021547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517998 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1