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US10570140, Example 1

E3L018129
Internal ID: BDB018129
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018129/BDB018129.sdf
Basic Properties
Compound ID
E3L018129
Internal ID
BDB018129
Molecular formula
C21H22N6O4
Molecular weight
422.445000
Exact mass
422.170253
XLogP
1.2322
TPSA
154.5600
HBA / HBD
9 / 4
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.75000000 nM
2 activity record(s) imported
InChIKey
LITUSLGKCXVKPY-ZHFAOOELSA-N
SMILES
C[C@@]1(O)[C@@H](COc2ccc3ccc(N)nc3c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
Aliases
BDBM435509 (preferred) US10570140, Example 1 (source_name) BDBM435509 (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:BDBM435509 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435509 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(O)[C@@H](COc2ccc3ccc(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/BDB018129/BDB018129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018129/BDB018129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018129/BDB018129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018129/BDB018129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018129/BDB018129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435509 IC50 0.75 nM Very high DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435509 IC50 0.75 nM Very high DOI: 10.7270/Q2N58QJ4 1