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BDBM690354

E3L034491
Internal ID: BDB034491
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034491/BDB034491.sdf
Basic Properties
Compound ID
E3L034491
Internal ID
BDB034491
Molecular formula
C21H16F3N5O2
Molecular weight
427.386000
Exact mass
427.125609
XLogP
3.6892
TPSA
85.7500
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 12.00000000 nM
5 activity record(s) imported
InChIKey
RJCJMTTXIGGZEL-UHFFFAOYSA-N
SMILES
CN(C(=O)c1ccc2nc(N)c3cncn3c2c1)C1COc2cc(C(F)(F)F)ccc21
Aliases
BDBM690354 (preferred) 4-amino-N-methyl-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide (source_name) BDBM690354 (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:BDBM690354 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690354 Open - 10.7270/Q2HH6QDS
PubChem CID172101281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1ccc2nc(N)c3cncn3c2c1)C1COc2cc(C(F)(F)F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034491/BDB034491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034491/BDB034491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034491/BDB034491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034491/BDB034491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034491/BDB034491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690354 IC50 12 nM High DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690354 IC50 16 nM High DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690354 IC50 51 nM High DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690354 IC50 420 nM Moderate DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690354 IC50 231 nM Moderate DOI: 10.7270/Q2HH6QDS 1