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BDBM690347

E3L034484
Internal ID: BDB034484
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034484/BDB034484.sdf
Basic Properties
Compound ID
E3L034484
Internal ID
BDB034484
Molecular formula
C26H26N6O2
Molecular weight
454.534000
Exact mass
454.211724
XLogP
3.9628
TPSA
105.6200
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
VKCBMGWPKOPVFO-YCRPNKLZSA-N
SMILES
C[C@H]1CC[C@H](c2ccc3c(c2)CCC(=O)N3)N(C(=O)c2ccc3nc(N)c4cncn4c3c2)C1
Aliases
BDBM690347 (preferred) 6-[(2R,5S)-1-(4-aminoimidazo[1,5-a]quinoxaline-8-carbonyl)-5-methylpiperidin-2-yl]-3,4-dihydro-1H-quinolin-2-one (source_name) BDBM690347 (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:BDBM690347 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690347 Open - 10.7270/Q2HH6QDS
PubChem CID172101242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](c2ccc3c(c2)CCC(=O)N3)N(C(=O)c2ccc3nc(N)c4cncn4c3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034484/BDB034484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034484/BDB034484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034484/BDB034484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034484/BDB034484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034484/BDB034484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690347 IC50 6 nM Very high DOI: 10.7270/Q2HH6QDS 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690347 IC50 28 nM High DOI: 10.7270/Q2HH6QDS 1