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US11485731, Example 3C

E3L028552
Internal ID: BDB028552
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028552/BDB028552.sdf
Basic Properties
Compound ID
E3L028552
Internal ID
BDB028552
Molecular formula
C17H24N2O3
Molecular weight
304.390000
Exact mass
304.178693
XLogP
1.6380
TPSA
53.0100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 9561.00000000 nM
1 activity record(s) imported
InChIKey
RLVRVWXCOBSNSE-UHFFFAOYSA-N
SMILES
O=C(OCC(O)CN1CCc2ccccc2C1)N1CCCC1
Aliases
BDBM579945 (preferred) US11485731, Example 3C (source_name) BDBM579945 (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:BDBM579945 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579945 Open - 10.7270/Q2S75M66
PubChem CID142428270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCC(O)CN1CCc2ccccc2C1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028552/BDB028552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028552/BDB028552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028552/BDB028552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028552/BDB028552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028552/BDB028552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579945 IC50 9561 nM Low DOI: 10.7270/Q2S75M66 1