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US10711007, Example 42

E3L019158
Internal ID: BDB019158
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB019158/BDB019158.sdf
Basic Properties
Compound ID
E3L019158
Internal ID
BDB019158
Molecular formula
C20H21ClN4O5
Molecular weight
432.864000
Exact mass
432.120047
XLogP
1.5726
TPSA
124.8800
HBA / HBD
8 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 428.00000000 nM
1 activity record(s) imported
InChIKey
LZOCADXQVPMWPC-CHGXTBDYSA-N
SMILES
COC1Cc2cc(Cl)ccc2[C@H]([C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)O1
Aliases
BDBM453001 (preferred) US10711007, Example 42 (source_name) BDBM453001 (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:BDBM453001 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM453001 Open - 10.7270/Q2FJ2M0C
PubChem CID139488551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1Cc2cc(Cl)ccc2[C@H]([C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019158/BDB019158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019158/BDB019158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019158/BDB019158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019158/BDB019158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019158/BDB019158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM453001 IC50 428 nM Moderate DOI: 10.7270/Q2FJ2M0C 1