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US20240368153, Example 7-6

E3L034998
Internal ID: BDB034998
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034998/BDB034998.sdf
Basic Properties
Compound ID
E3L034998
Internal ID
BDB034998
Molecular formula
C18H14N4O2
Molecular weight
318.336000
Exact mass
318.111676
XLogP
2.3166
TPSA
89.1800
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 12.00000000 nM
5 activity record(s) imported
InChIKey
HTMCWONMYHXZSF-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(CN3C(=O)c4ccccc4C3=O)cnc12
Aliases
BDBM703925 (preferred) US20240368153, Example 7-6 (source_name) BDBM703925 (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:BDBM703925 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703925 Open - 10.7270/Q2S75MVQ
PubChem CID166460510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(CN3C(=O)c4ccccc4C3=O)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034998/BDB034998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034998/BDB034998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034998/BDB034998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034998/BDB034998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034998/BDB034998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703925 IC50 21 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703925 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703925 IC50 745 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703925 Kd 12 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703925 Kd 105 nM Moderate DOI: 10.7270/Q2S75MVQ 1