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US10570140, Example 59

E3L018161
Internal ID: BDB018161
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018161/BDB018161.sdf
Basic Properties
Compound ID
E3L018161
Internal ID
BDB018161
Molecular formula
C22H27N3O4
Molecular weight
397.475000
Exact mass
397.200156
XLogP
2.6060
TPSA
100.6300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 399.00000000 nM
2 activity record(s) imported
InChIKey
VQVYWOQHSIFPMT-NJKFVAIMSA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(C(C)C)cc2)[C@@](C)(O)[C@H]1O
Aliases
BDBM435701 (preferred) US10570140, Example 59 (source_name) BDBM435701 (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:BDBM435701 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435701 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479755 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](O)c2ccc(C(C)C)cc2)[C@@](C)(O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018161/BDB018161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018161/BDB018161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018161/BDB018161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018161/BDB018161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018161/BDB018161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435701 IC50 399 nM Moderate DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435701 IC50 399 nM Moderate DOI: 10.7270/Q2N58QJ4 1