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US20240368153, Example 8-2

E3L035001
Internal ID: BDB035001
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035001/BDB035001.sdf
Basic Properties
Compound ID
E3L035001
Internal ID
BDB035001
Molecular formula
C13H11BrN6O
Molecular weight
347.176000
Exact mass
346.017771
XLogP
1.6276
TPSA
109.5800
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 9.00000000 nM
5 activity record(s) imported
InChIKey
YKTLILLSZWVEMX-UHFFFAOYSA-N
SMILES
Nc1nc2cc(CNC(=O)c3ccncn3)[nH]c2cc1Br
Aliases
BDBM703928 (preferred) US20240368153, Example 8-2 (source_name) BDBM703928 (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:BDBM703928 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703928 Open - 10.7270/Q2S75MVQ
PubChem CID165416399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(CNC(=O)c3ccncn3)[nH]c2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035001/BDB035001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035001/BDB035001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035001/BDB035001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035001/BDB035001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035001/BDB035001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703928 IC50 5790 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703928 IC50 362 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703928 IC50 13 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703928 Kd 137 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703928 Kd 9 nM Very high DOI: 10.7270/Q2S75MVQ 1