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US10711007, Example 100

E3L019193
Internal ID: BDB019193
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB019193/BDB019193.sdf
Basic Properties
Compound ID
E3L019193
Internal ID
BDB019193
Molecular formula
C20H21ClN4O4
Molecular weight
416.865000
Exact mass
416.125133
XLogP
1.9085
TPSA
115.6500
HBA / HBD
7 / 3
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
WGKVJYZNSMWPLN-HAJKQMQPSA-N
SMILES
Cc1cc2c(cc1Cl)CCO[C@H]2[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM453037 (preferred) US10711007, Example 100 (source_name) BDBM453037 (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:BDBM453037 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM453037 Open - 10.7270/Q2FJ2M0C
PubChem CID139488248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(cc1Cl)CCO[C@H]2[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019193/BDB019193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019193/BDB019193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019193/BDB019193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019193/BDB019193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019193/BDB019193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM453037 IC50 5.6 nM Very high DOI: 10.7270/Q2FJ2M0C 1