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BDBM690346

E3L034483
Internal ID: BDB034483
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034483/BDB034483.sdf
Basic Properties
Compound ID
E3L034483
Internal ID
BDB034483
Molecular formula
C24H19F3N8O
Molecular weight
492.465000
Exact mass
492.163392
XLogP
4.0721
TPSA
115.1900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
XYNMIPUYNBFIDH-CQSZACIVSA-N
SMILES
C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3cncn3c2c1
Aliases
BDBM690346 (preferred) 4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]imidazo[1,5-a]quinoxaline-8-carboxamide (source_name) BDBM690346 (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:BDBM690346 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690346 Open - 10.7270/Q2HH6QDS
PubChem CID171783426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3cncn3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034483/BDB034483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034483/BDB034483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034483/BDB034483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034483/BDB034483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034483/BDB034483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690346 IC50 24 nM High DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690346 IC50 64 nM High DOI: 10.7270/Q2HH6QDS 1