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US10570140, Example 55

E3L018157
Internal ID: BDB018157
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018157/BDB018157.sdf
Basic Properties
Compound ID
E3L018157
Internal ID
BDB018157
Molecular formula
C22H22BrN5O4
Molecular weight
500.353000
Exact mass
499.085516
XLogP
2.7209
TPSA
128.5400
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.80000000 nM
2 activity record(s) imported
InChIKey
WNAZWXPYATUMBE-GMQQQROESA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(Br)c(N)nc3c2)[C@@](C)(O)[C@H]1O
Aliases
BDBM435657 (preferred) US10570140, Example 55 (source_name) BDBM435657 (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:BDBM435657 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435657 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cc(Br)c(N)nc3c2)[C@@](C)(O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018157/BDB018157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018157/BDB018157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018157/BDB018157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018157/BDB018157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018157/BDB018157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435657 IC50 0.8 nM Very high DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435657 IC50 0.8 nM Very high DOI: 10.7270/Q2N58QJ4 1