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BDBM529424

E3L022841
Internal ID: BDB022841
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022841/BDB022841.sdf
Basic Properties
Compound ID
E3L022841
Internal ID
BDB022841
Molecular formula
C29H36N6O5
Molecular weight
548.644000
Exact mass
548.274718
XLogP
3.5506
TPSA
168.1200
HBA / HBD
9 / 5
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
NEXUGCZYXKRFEY-YDEMYLEWSA-N
SMILES
CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@](O)(c4ccc5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1
Aliases
BDBM529424 (preferred) pentyl N-[7-[2-[(1S,2R,3R,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4-trihydroxy-1-methylcyclopentyl]ethyl]quinolin-2-yl]carbamate (source_name) BDBM529424 (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:BDBM529424 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529424 Open - 10.7270/Q2WS8XD6
PubChem CID163200168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOC(=O)Nc1ccc2ccc(CC[C@@]3(C)C[C@@](O)(c4ccc5c(N)ncnn45)[C@H](O)[C@@H]3O)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022841/BDB022841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022841/BDB022841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022841/BDB022841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022841/BDB022841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022841/BDB022841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529424 IC50 >100 nM Uncertain DOI: 10.7270/Q2WS8XD6 1