< Back to small molecule database

US10570140, Example 42

E3L018146
Internal ID: BDB018146
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018146/BDB018146.sdf
Basic Properties
Compound ID
E3L018146
Internal ID
BDB018146
Molecular formula
C19H20ClN5O4
Molecular weight
417.853000
Exact mass
417.120382
XLogP
1.1914
TPSA
135.5200
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 825.00000000 nM
3 activity record(s) imported
InChIKey
FWCLXDKNWVVBOW-RAKLQZGLSA-N
SMILES
C[C@@]1(O)[C@@H](C(=O)Nc2cccc(CN)c2)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]1O
Aliases
BDBM435608 (preferred) US10570140, Example 42 (source_name) BDBM435608 (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:BDBM435608 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435608 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(O)[C@@H](C(=O)Nc2cccc(CN)c2)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018146/BDB018146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018146/BDB018146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018146/BDB018146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018146/BDB018146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018146/BDB018146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435608 IC50 825 nM Moderate DOI: 10.7270/Q2N58QJ4 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435608 IC50 9100 nM Low DOI: 10.7270/Q2N58QJ4 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435608 IC50 9100 nM Low DOI: 10.7270/Q2WM1GTT 1