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BDBM690367

E3L034496
Internal ID: BDB034496
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034496/BDB034496.sdf
Basic Properties
Compound ID
E3L034496
Internal ID
BDB034496
Molecular formula
C21H15F5N6O
Molecular weight
462.382000
Exact mass
462.122750
XLogP
4.1873
TPSA
89.4100
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 14.00000000 nM
4 activity record(s) imported
InChIKey
UZLSNCDMLRYJSS-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)C1CC(F)(F)c2cc(C(F)(F)F)ccc21
Aliases
BDBM690367 (preferred) 7-amino-N-[3,3-difluoro-5-(trifluoromethyl)-1,2-dihydroinden-1-yl]-N-methyl-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide (source_name) BDBM690367 (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:BDBM690367 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690367 Open - 10.7270/Q2HH6QDS
PubChem CID172101282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)C1CC(F)(F)c2cc(C(F)(F)F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034496/BDB034496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034496/BDB034496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034496/BDB034496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034496/BDB034496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034496/BDB034496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690367 IC50 167 nM Moderate DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690367 IC50 34 nM High DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690367 IC50 1693 nM Low DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690367 IC50 14 nM High DOI: 10.7270/Q2HH6QDS 1