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US20240368153, Example 14-4

E3L035023
Internal ID: BDB035023
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035023/BDB035023.sdf
Basic Properties
Compound ID
E3L035023
Internal ID
BDB035023
Molecular formula
C12H16N4O
Molecular weight
232.287000
Exact mass
232.132411
XLogP
1.4318
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 17.00000000 nM
5 activity record(s) imported
InChIKey
DRNMZEZHPOWYGC-UHFFFAOYSA-N
SMILES
CC(=O)N(C)Cc1cc2nc(N)c(C)cc2[nH]1
Aliases
BDBM703950 (preferred) US20240368153, Example 14-4 (source_name) BDBM703950 (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:BDBM703950 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703950 Open - 10.7270/Q2S75MVQ
PubChem CID166460421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C)Cc1cc2nc(N)c(C)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035023/BDB035023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035023/BDB035023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035023/BDB035023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035023/BDB035023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035023/BDB035023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703950 IC50 170000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703950 IC50 124 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703950 IC50 1240 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703950 Kd 80 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703950 Kd 17 nM High DOI: 10.7270/Q2S75MVQ 1