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US20240368153, Example 7-1

E3L034993
Internal ID: BDB034993
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034993/BDB034993.sdf
Basic Properties
Compound ID
E3L034993
Internal ID
BDB034993
Molecular formula
C17H16N4O
Molecular weight
292.342000
Exact mass
292.132411
XLogP
2.4504
TPSA
80.9000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 94.00000000 nM
5 activity record(s) imported
InChIKey
GQXAOBKXAXYUPB-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(CNC(=O)c3ccccc3)cnc12
Aliases
BDBM703920 (preferred) US20240368153, Example 7-1 (source_name) BDBM703920 (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:BDBM703920 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703920 Open - 10.7270/Q2S75MVQ
PubChem CID168269924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(CNC(=O)c3ccccc3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034993/BDB034993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034993/BDB034993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034993/BDB034993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034993/BDB034993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034993/BDB034993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703920 IC50 158 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703920 IC50 62600 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703920 IC50 5570 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703920 Kd 94 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703920 Kd 396 nM Moderate DOI: 10.7270/Q2S75MVQ 1