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BDBM703942

E3L035015
Internal ID: BDB035015
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035015/BDB035015.sdf
Basic Properties
Compound ID
E3L035015
Internal ID
BDB035015
Molecular formula
C12H14BrN5
Molecular weight
308.183000
Exact mass
307.043258
XLogP
2.7841
TPSA
70.3000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Kd unknown 680.00000000 nM
5 activity record(s) imported
InChIKey
APWSVQMFFQSUIV-UHFFFAOYSA-N
SMILES
C=C(Br)N=CN(C)c1cc2nc(N)c(C)cc2[nH]1
Aliases
BDBM703942 (preferred) BDBM703942 (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:BDBM703942 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703942 Open - 10.7270/Q2S75MVQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(Br)N=CN(C)c1cc2nc(N)c(C)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035015/BDB035015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035015/BDB035015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035015/BDB035015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035015/BDB035015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035015/BDB035015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703942 IC50 131000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703942 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703942 IC50 2358 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703942 Kd 680 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703942 Kd 2010 nM Low DOI: 10.7270/Q2S75MVQ 1