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BDBM690345

E3L034482
Internal ID: BDB034482
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034482/BDB034482.sdf
Basic Properties
Compound ID
E3L034482
Internal ID
BDB034482
Molecular formula
C24H17ClFN7O
Molecular weight
473.899000
Exact mass
473.116714
XLogP
4.7376
TPSA
107.0500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
BUGNVQMHLVQZGS-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(c2)nc(N)c2cncn23)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
Aliases
BDBM690345 (preferred) 2-[4-(4-Aminoimidazo[1,5-a]quinoxalin-7-yl)-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (source_name) BDBM690345 (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:BDBM690345 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690345 Open - 10.7270/Q2HH6QDS
PubChem CID172429530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(c2)nc(N)c2cncn23)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034482/BDB034482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034482/BDB034482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034482/BDB034482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034482/BDB034482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034482/BDB034482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690345 IC50 45 nM High DOI: 10.7270/Q2HH6QDS 1