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US20240368153, Example 15-2

E3L035028
Internal ID: BDB035028
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035028/BDB035028.sdf
Basic Properties
Compound ID
E3L035028
Internal ID
BDB035028
Molecular formula
C14H16N4O2
Molecular weight
272.308000
Exact mass
272.127326
XLogP
1.3193
TPSA
81.2200
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2465.00000000 nM
3 activity record(s) imported
InChIKey
ZTGBRNOPPKWPHC-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(=O)n2c(cc3nc(N)c(C)cc32)C1
Aliases
BDBM703955 (preferred) US20240368153, Example 15-2 (source_name) BDBM703955 (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:BDBM703955 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703955 Open - 10.7270/Q2S75MVQ
PubChem CID172487101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(=O)n2c(cc3nc(N)c(C)cc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035028/BDB035028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035028/BDB035028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035028/BDB035028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035028/BDB035028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035028/BDB035028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703955 IC50 57900 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703955 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703955 IC50 2465 nM Low DOI: 10.7270/Q2S75MVQ 1