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6-(Trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-amine

E3L035004
Internal ID: BDB035004
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035004/BDB035004.sdf
Basic Properties
Compound ID
E3L035004
Internal ID
BDB035004
Molecular formula
C8H6F3N3
Molecular weight
201.151000
Exact mass
201.051382
XLogP
2.1639
TPSA
54.7000
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
Kd unknown 11700.00000000 nM
5 activity record(s) imported
InChIKey
OOMWJOPTHRPGAN-UHFFFAOYSA-N
SMILES
Nc1nc2cc[nH]c2cc1C(F)(F)F
Aliases
BDBM703931 (preferred) 6-(Trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-amine (source_name) BDBM703931 (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:BDBM703931 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703931 Open - 10.7270/Q2S75MVQ
PubChem CID166460415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc[nH]c2cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035004/BDB035004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035004/BDB035004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035004/BDB035004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035004/BDB035004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035004/BDB035004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703931 IC50 20330 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703931 IC50 431000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703931 IC50 210000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703931 Kd 11700 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703931 Kd 29200 nM Low DOI: 10.7270/Q2S75MVQ 1