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US10711007, Example 22

E3L019157
Internal ID: BDB019157
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB019157/BDB019157.sdf
Basic Properties
Compound ID
E3L019157
Internal ID
BDB019157
Molecular formula
C20H20ClN3O4
Molecular weight
401.850000
Exact mass
401.114234
XLogP
2.3263
TPSA
89.6300
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 4.80000000 nM
1 activity record(s) imported
InChIKey
MLESHNTYCKAIOZ-ILRSOXBSSA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
Aliases
BDBM453000 (preferred) US10711007, Example 22 (source_name) BDBM453000 (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:BDBM453000 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM453000 Open - 10.7270/Q2FJ2M0C
PubChem CID139488372 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]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019157/BDB019157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019157/BDB019157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019157/BDB019157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019157/BDB019157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019157/BDB019157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM453000 IC50 4.8 nM Very high DOI: 10.7270/Q2FJ2M0C 1