< Back to small molecule database

US20240368153, Example 2-9

E3L034973
Internal ID: BDB034973
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034973/BDB034973.sdf
Basic Properties
Compound ID
E3L034973
Internal ID
BDB034973
Molecular formula
C14H15N5
Molecular weight
253.309000
Exact mass
253.132745
XLogP
1.8447
TPSA
69.6200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 137.00000000 nM
5 activity record(s) imported
InChIKey
HXTWDDOCZAZLCT-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(Cc3cnn(C)c3)cnc12
Aliases
BDBM703900 (preferred) US20240368153, Example 2-9 (source_name) BDBM703900 (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:BDBM703900 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703900 Open - 10.7270/Q2S75MVQ
PubChem CID168279762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(Cc3cnn(C)c3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034973/BDB034973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034973/BDB034973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034973/BDB034973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034973/BDB034973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034973/BDB034973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703900 IC50 17100 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703900 IC50 243000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703900 IC50 204 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703900 Kd 137 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703900 Kd 748 nM Moderate DOI: 10.7270/Q2S75MVQ 1