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BDBM690352

E3L034489
Internal ID: BDB034489
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034489/BDB034489.sdf
Basic Properties
Compound ID
E3L034489
Internal ID
BDB034489
Molecular formula
C26H23F3N8O
Molecular weight
520.519000
Exact mass
520.194692
XLogP
4.6889
TPSA
115.1900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 101.00000000 nM
2 activity record(s) imported
InChIKey
ZJWLYTRMCVBLAJ-OAHLLOKOSA-N
SMILES
Cc1nc(C)n2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)cc12
Aliases
BDBM690352 (preferred) 4-amino-1,3-dimethyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]imidazo[1,5-a]quinoxaline-8-carboxamide (source_name) BDBM690352 (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:BDBM690352 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690352 Open - 10.7270/Q2HH6QDS
PubChem CID172101334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)n2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034489/BDB034489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034489/BDB034489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034489/BDB034489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034489/BDB034489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034489/BDB034489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690352 IC50 101 nM Moderate DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690352 IC50 321 nM Moderate DOI: 10.7270/Q2HH6QDS 1