< Back to small molecule database

US20240368153, Example 7-3

E3L034995
Internal ID: BDB034995
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034995/BDB034995.sdf
Basic Properties
Compound ID
E3L034995
Internal ID
BDB034995
Molecular formula
C15H14N6O2
Molecular weight
310.317000
Exact mass
310.117824
XLogP
0.9460
TPSA
126.9100
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 682.00000000 nM
5 activity record(s) imported
InChIKey
VILAVLZSCXAUJY-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(CNC(=O)c3cc(O)ncn3)cnc12
Aliases
BDBM703922 (preferred) US20240368153, Example 7-3 (source_name) BDBM703922 (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:BDBM703922 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703922 Open - 10.7270/Q2S75MVQ
PubChem CID172487081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(CNC(=O)c3cc(O)ncn3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034995/BDB034995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034995/BDB034995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034995/BDB034995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034995/BDB034995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034995/BDB034995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703922 IC50 60000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703922 IC50 1056 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703922 IC50 >100000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703922 Kd 12500 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703922 Kd 682 nM Moderate DOI: 10.7270/Q2S75MVQ 1