< Back to small molecule database

BDBM690351

E3L034488
Internal ID: BDB034488
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034488/BDB034488.sdf
Basic Properties
Compound ID
E3L034488
Internal ID
BDB034488
Molecular formula
C25H21F3N8O
Molecular weight
506.492000
Exact mass
506.179042
XLogP
4.3805
TPSA
115.1900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 104.00000000 nM
2 activity record(s) imported
InChIKey
AIWOITMRVUGVHK-OAHLLOKOSA-N
SMILES
Cc1ncn2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)cc12
Aliases
BDBM690351 (preferred) 4-amino-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]imidazo[1,5-a]quinoxaline-8-carboxamide (source_name) BDBM690351 (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:BDBM690351 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690351 Open - 10.7270/Q2HH6QDS
PubChem CID171783416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncn2c1c(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/BDB034488/BDB034488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034488/BDB034488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034488/BDB034488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034488/BDB034488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034488/BDB034488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690351 IC50 104 nM Moderate DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690351 IC50 198 nM Moderate DOI: 10.7270/Q2HH6QDS 1