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BDBM529375

E3L022794
Internal ID: BDB022794
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022794/BDB022794.sdf
Basic Properties
Compound ID
E3L022794
Internal ID
BDB022794
Molecular formula
C26H24Cl2FN5O3
Molecular weight
544.414000
Exact mass
543.124023
XLogP
5.2906
TPSA
105.1500
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
HBIPJSTZYCNZDD-FUSMBFRDSA-N
SMILES
CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)C[C@](C=O)(CCc3cc(F)c4cc(Cl)c(N)nc4c3)[C@H]2O1
Aliases
BDBM529375 (preferred) BDBM529375 (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:BDBM529375 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529375 Open - 10.7270/Q2WS8XD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)C[C@](C=O)(CCc3cc(F)c4cc(Cl)c(N)nc4c3)[C@H]2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022794/BDB022794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022794/BDB022794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022794/BDB022794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022794/BDB022794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022794/BDB022794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529375 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 2 source records