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US10570140, Example 12

E3L018135
Internal ID: BDB018135
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018135/BDB018135.sdf
Basic Properties
Compound ID
E3L018135
Internal ID
BDB018135
Molecular formula
C21H21BrN6O4
Molecular weight
501.341000
Exact mass
500.080765
XLogP
1.9947
TPSA
154.5600
HBA / HBD
9 / 4
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
JZXUWFPUMKZMTA-VAKZPMALSA-N
SMILES
C[C@@]1(O)[C@@H](COc2ccc3cc(Br)c(N)nc3c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
Aliases
BDBM435525 (preferred) US10570140, Example 12 (source_name) BDBM435525 (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:BDBM435525 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435525 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(O)[C@@H](COc2ccc3cc(Br)c(N)nc3c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018135/BDB018135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018135/BDB018135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018135/BDB018135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018135/BDB018135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018135/BDB018135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435525 IC50 0.5 nM Very high DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435525 IC50 0.5 nM Very high DOI: 10.7270/Q2N58QJ4 1