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US20240368153, Example 7-5

E3L034997
Internal ID: BDB034997
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034997/BDB034997.sdf
Basic Properties
Compound ID
E3L034997
Internal ID
BDB034997
Molecular formula
C23H19N5O
Molecular weight
381.439000
Exact mass
381.158960
XLogP
4.0984
TPSA
95.9000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 2.00000000 nM
6 activity record(s) imported
InChIKey
BROMFAOGPKKZCJ-UHFFFAOYSA-N
SMILES
CC(=O)N(Cc1cnc2c(C)cc(N)nc2c1)c1ccc2ccccc2c1C#N
Aliases
BDBM703924 (preferred) US20240368153, Example 7-5 (source_name) BDBM703924 (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:BDBM703924 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703924 Open - 10.7270/Q2S75MVQ
PubChem CID166460461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(Cc1cnc2c(C)cc(N)nc2c1)c1ccc2ccccc2c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034997/BDB034997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034997/BDB034997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034997/BDB034997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034997/BDB034997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034997/BDB034997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703924 IC50 3 nM Very high DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703924 IC50 1340 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703924 IC50 20 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703924 IC50 6460 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703924 Kd 2 nM Very high DOI: 10.7270/Q2S75MVQ 2 source records