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US20240368153, Example 14-1

E3L035020
Internal ID: BDB035020
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035020/BDB035020.sdf
Basic Properties
Compound ID
E3L035020
Internal ID
BDB035020
Molecular formula
C17H14N4O2
Molecular weight
306.325000
Exact mass
306.111676
XLogP
2.2497
TPSA
92.0800
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 1.00000000 nM
6 activity record(s) imported
InChIKey
KBHCOJWCCIBTHS-UHFFFAOYSA-N
SMILES
Cc1cc2[nH]c(CN3C(=O)c4ccccc4C3=O)cc2nc1N
Aliases
BDBM703947 (preferred) US20240368153, Example 14-1 (source_name) BDBM703947 (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:BDBM703947 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703947 Open - 10.7270/Q2S75MVQ
PubChem CID166460507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]c(CN3C(=O)c4ccccc4C3=O)cc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035020/BDB035020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035020/BDB035020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035020/BDB035020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035020/BDB035020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035020/BDB035020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703947 IC50 10100 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703947 IC50 12 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703947 IC50 626 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703947 IC50 7 nM Very high DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703947 Kd 6 nM Very high DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703947 Kd 1 nM Very high DOI: 10.7270/Q2S75MVQ 1