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Mrtx-1719

E3L028456
Internal ID: BDB028456
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028456/BDB028456.sdf
Basic Properties
Compound ID
E3L028456
Internal ID
BDB028456
Molecular formula
C23H18ClFN6O2
Molecular weight
464.888000
Exact mass
464.116380
XLogP
3.6547
TPSA
122.6100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 77.00000000 nM
5 activity record(s) imported
InChIKey
BZKIOORWZAXIBA-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
Aliases
BDBM579105 (preferred) Mrtx-1719 (source_name) BDBM579105 (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:BDBM579105 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579105 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9; 10.1021/acs.jmedchem.1c01900 PMID: 35041419
PubChem CID156151242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028456/BDB028456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028456/BDB028456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028456/BDB028456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028456/BDB028456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028456/BDB028456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579105 IC50 7070 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579105 IC50 410 nM Moderate DOI: 10.1021/acs.jmedchem.1c01900
PMID: 35041419 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579105 IC50 7070 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579105 IC50 77 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579105 IC50 77 nM High DOI: 10.7270/Q23F4SWQ 1