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US10711007, Example 44

E3L019160
Internal ID: BDB019160
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB019160/BDB019160.sdf
Basic Properties
Compound ID
E3L019160
Internal ID
BDB019160
Molecular formula
C21H22ClN3O5
Molecular weight
431.876000
Exact mass
431.124798
XLogP
2.2988
TPSA
98.8600
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 606.00000000 nM
1 activity record(s) imported
InChIKey
JJOGURNSAMIAPO-SJPCJUEYSA-N
SMILES
COC1Cc2cc(Cl)ccc2[C@H]([C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)O1
Aliases
BDBM453003 (preferred) US10711007, Example 44 (source_name) BDBM453003 (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:BDBM453003 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM453003 Open - 10.7270/Q2FJ2M0C
PubChem CID139488488 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(C)ncnc43)[C@H](O)[C@@H]2O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019160/BDB019160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019160/BDB019160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019160/BDB019160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019160/BDB019160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019160/BDB019160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM453003 IC50 606 nM Moderate DOI: 10.7270/Q2FJ2M0C 1