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Naphtho(1,2-g)pteridine-9,11-diamine

E3L060411
Internal ID: BDB060411
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060411/BDB060411.sdf
Basic Properties
Compound ID
E3L060411
Internal ID
BDB060411
Molecular formula
C14H10N6
Molecular weight
262.276000
Exact mass
262.096694
XLogP
1.8906
TPSA
103.6000
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 62100.00000000 nM
1 activity record(s) imported
InChIKey
DHGUFUVSUAYZAH-UHFFFAOYSA-N
SMILES
Nc1nc(N)c2nc3c(ccc4ccccc43)nc2n1
Aliases
BDBM50550095 (preferred) Naphtho(1,2-g)pteridine-9,11-diamine (source_name) BDBM50550095 (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:BDBM50550095 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550095 Open - 10.1039/d0md00259c PMID: 34046601
PubChem CID339935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(N)c2nc3c(ccc4ccccc43)nc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060411/BDB060411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060411/BDB060411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060411/BDB060411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060411/BDB060411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060411/BDB060411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50550095 IC50 62100 nM Low DOI: 10.1039/d0md00259c
PMID: 34046601 		1