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US20240368153, Example 13-1

E3L035013
Internal ID: BDB035013
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035013/BDB035013.sdf
Basic Properties
Compound ID
E3L035013
Internal ID
BDB035013
Molecular formula
C10H10N6
Molecular weight
214.232000
Exact mass
214.096694
XLogP
1.0342
TPSA
85.4100
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
Kd unknown 510.00000000 nM
5 activity record(s) imported
InChIKey
UKYQXCPOQPPYGX-UHFFFAOYSA-N
SMILES
Cc1cc2[nH]c(-n3cncn3)cc2nc1N
Aliases
BDBM703940 (preferred) US20240368153, Example 13-1 (source_name) BDBM703940 (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:BDBM703940 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703940 Open - 10.7270/Q2S75MVQ
PubChem CID166460504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]c(-n3cncn3)cc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035013/BDB035013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035013/BDB035013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035013/BDB035013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035013/BDB035013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035013/BDB035013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703940 IC50 176000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703940 IC50 1283 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703940 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703940 Kd 1180 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703940 Kd 510 nM Moderate DOI: 10.7270/Q2S75MVQ 1