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US20240368153, Example 14-2

E3L035021
Internal ID: BDB035021
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035021/BDB035021.sdf
Basic Properties
Compound ID
E3L035021
Internal ID
BDB035021
Molecular formula
C22H19N5O
Molecular weight
369.428000
Exact mass
369.158960
XLogP
4.0315
TPSA
98.8000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 1.00000000 nM
6 activity record(s) imported
InChIKey
SRFXFLSPHHYVFE-UHFFFAOYSA-N
SMILES
CC(=O)N(Cc1cc2nc(N)c(C)cc2[nH]1)c1ccc2ccccc2c1C#N
Aliases
BDBM703948 (preferred) US20240368153, Example 14-2 (source_name) BDBM703948 (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:BDBM703948 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703948 Open - 10.7270/Q2S75MVQ
PubChem CID166460472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(Cc1cc2nc(N)c(C)cc2[nH]1)c1ccc2ccccc2c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035021/BDB035021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035021/BDB035021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035021/BDB035021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035021/BDB035021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035021/BDB035021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703948 IC50 1.72 nM Very high DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703948 IC50 798 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703948 IC50 2 nM Very high DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703948 IC50 553 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703948 Kd 1 nM Very high DOI: 10.7270/Q2S75MVQ 2 source records