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US20240368153, Example 14-5

E3L035024
Internal ID: BDB035024
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035024/BDB035024.sdf
Basic Properties
Compound ID
E3L035024
Internal ID
BDB035024
Molecular formula
C18H13N5O2
Molecular weight
331.335000
Exact mass
331.106925
XLogP
2.3144
TPSA
115.8700
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 37.00000000 nM
5 activity record(s) imported
InChIKey
VVGLLHBPUULIFD-UHFFFAOYSA-N
SMILES
Cc1cc2[nH]c(C(C#N)N3C(=O)c4ccccc4C3=O)cc2nc1N
Aliases
BDBM703951 (preferred) US20240368153, Example 14-5 (source_name) BDBM703951 (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:BDBM703951 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703951 Open - 10.7270/Q2S75MVQ
PubChem CID166460424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]c(C(C#N)N3C(=O)c4ccccc4C3=O)cc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035024/BDB035024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035024/BDB035024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035024/BDB035024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035024/BDB035024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035024/BDB035024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703951 IC50 4260 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703951 IC50 245000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703951 IC50 37 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703951 Kd 727 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703951 Kd 203 nM Moderate DOI: 10.7270/Q2S75MVQ 1