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US20240368153, Example 9-2

E3L035003
Internal ID: BDB035003
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035003/BDB035003.sdf
Basic Properties
Compound ID
E3L035003
Internal ID
BDB035003
Molecular formula
C10H11N3
Molecular weight
173.219000
Exact mass
173.095297
XLogP
2.0225
TPSA
54.7000
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
13 / 3
Activity summary
Kd unknown 3260.00000000 nM
5 activity record(s) imported
InChIKey
LDVSIUFJJMVFBM-UHFFFAOYSA-N
SMILES
Nc1nc2cc[nH]c2cc1C1CC1
Aliases
BDBM703930 (preferred) US20240368153, Example 9-2 (source_name) BDBM703930 (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:BDBM703930 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703930 Open - 10.7270/Q2S75MVQ
PubChem CID165416403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc[nH]c2cc1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035003/BDB035003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035003/BDB035003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035003/BDB035003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035003/BDB035003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035003/BDB035003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703930 IC50 97800 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703930 IC50 232000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703930 IC50 24723 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703930 Kd 3260 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703930 Kd 19600 nM Low DOI: 10.7270/Q2S75MVQ 1