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US20240368153, Example 10-6

E3L035042
Internal ID: BDB035042
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035042/BDB035042.sdf
Basic Properties
Compound ID
E3L035042
Internal ID
BDB035042
Molecular formula
C25H22F3N7O
Molecular weight
493.493000
Exact mass
493.183793
XLogP
4.4442
TPSA
110.7800
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 925.00000000 nM
1 activity record(s) imported
InChIKey
VSRTXQHVPZHROV-UHFFFAOYSA-N
SMILES
Cc1cc2ncc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C3CCCc4nccnc43)cc2nc1N
Aliases
BDBM703969 (preferred) US20240368153, Example 10-6 (source_name) BDBM703969 (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:BDBM703969 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703969 Open - 10.7270/Q2S75MVQ
PubChem CID172487118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C3CCCc4nccnc43)cc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035042/BDB035042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035042/BDB035042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035042/BDB035042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035042/BDB035042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035042/BDB035042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703969 IC50 925 nM Moderate DOI: 10.7270/Q2S75MVQ 1