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US20240368153, Example 15-5

E3L035031
Internal ID: BDB035031
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035031/BDB035031.sdf
Basic Properties
Compound ID
E3L035031
Internal ID
BDB035031
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
2.5861
TPSA
100.8700
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100000.00000000 nM
3 activity record(s) imported
InChIKey
CJPBVLSJNVWBJW-UHFFFAOYSA-N
SMILES
CC(=O)c1c(CNC(=O)c2ccccc2)[nH]c2cc(C)c(N)nc12
Aliases
BDBM703958 (preferred) US20240368153, Example 15-5 (source_name) BDBM703958 (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:BDBM703958 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703958 Open - 10.7270/Q2S75MVQ
PubChem CID166460479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(CNC(=O)c2ccccc2)[nH]c2cc(C)c(N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035031/BDB035031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035031/BDB035031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035031/BDB035031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035031/BDB035031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035031/BDB035031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703958 IC50 100000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703958 Kd 774000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703958 Kd 631000 nM Low DOI: 10.7270/Q2S75MVQ 1