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US20240368153, Example 11-3

E3L035007
Internal ID: BDB035007
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035007/BDB035007.sdf
Basic Properties
Compound ID
E3L035007
Internal ID
BDB035007
Molecular formula
C12H14FN5
Molecular weight
247.277000
Exact mass
247.123324
XLogP
1.0991
TPSA
59.9700
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
FYGXXGYMZFMPFD-UHFFFAOYSA-N
SMILES
Cn1cc(N2CCc3cc(F)c(N)nc3C2)cn1
Aliases
BDBM703934 (preferred) US20240368153, Example 11-3 (source_name) BDBM703934 (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:BDBM703934 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703934 Open - 10.7270/Q2S75MVQ
PubChem CID166460478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(N2CCc3cc(F)c(N)nc3C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035007/BDB035007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035007/BDB035007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035007/BDB035007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035007/BDB035007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035007/BDB035007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703934 IC50 100000 nM Low DOI: 10.7270/Q2S75MVQ 1