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BDBM529373

E3L022792
Internal ID: BDB022792
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022792/BDB022792.sdf
Basic Properties
Compound ID
E3L022792
Internal ID
BDB022792
Molecular formula
C27H29ClFN5O2
Molecular weight
510.013000
Exact mass
509.199381
XLogP
5.7666
TPSA
88.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 > 100.00000000 nM
2 activity record(s) imported
InChIKey
BAEGBPBNFVFGDV-GGLGADRISA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1C[C@](C)(CCc2cc(F)c3cc(Cl)c(N)nc3c2)[C@H]2OC(C)(C)O[C@@H]12
Aliases
BDBM529373 (preferred) BDBM529373 (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:BDBM529373 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529373 Open - 10.7270/Q2WS8XD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c1ccn2[C@@H]1C[C@](C)(CCc2cc(F)c3cc(Cl)c(N)nc3c2)[C@H]2OC(C)(C)O[C@@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022792/BDB022792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022792/BDB022792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022792/BDB022792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022792/BDB022792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022792/BDB022792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529373 IC50 >100 nM Uncertain DOI: 10.7270/Q2WS8XD6 2 source records