< Back to small molecule database

6-Methyl-1H-pyrrolo[3,2-b]pyridin-5-amine

E3L035002
Internal ID: BDB035002
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035002/BDB035002.sdf
Basic Properties
Compound ID
E3L035002
Internal ID
BDB035002
Molecular formula
C8H9N3
Molecular weight
147.181000
Exact mass
147.079647
XLogP
1.4535
TPSA
54.7000
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
Kd unknown 456.00000000 nM
5 activity record(s) imported
InChIKey
LBMHFUAOAMCZOE-UHFFFAOYSA-N
SMILES
Cc1cc2[nH]ccc2nc1N
Aliases
BDBM703929 (preferred) 6-Methyl-1H-pyrrolo[3,2-b]pyridin-5-amine (source_name) BDBM703929 (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:BDBM703929 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703929 Open - 10.7270/Q2S75MVQ
PubChem CID142405777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]ccc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035002/BDB035002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035002/BDB035002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035002/BDB035002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035002/BDB035002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035002/BDB035002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703929 IC50 2196 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703929 IC50 188000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703929 IC50 27900 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703929 Kd 3360 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703929 Kd 456 nM Moderate DOI: 10.7270/Q2S75MVQ 1