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US10570140, Example 57

E3L018159
Internal ID: BDB018159
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018159/BDB018159.sdf
Basic Properties
Compound ID
E3L018159
Internal ID
BDB018159
Molecular formula
C20H22ClN3O4
Molecular weight
403.866000
Exact mass
403.129884
XLogP
2.4444
TPSA
100.6300
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
LMQXLKNSRLIXHZ-DSJDWBEOSA-N
SMILES
Cc1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@]2(C)O)ccc1Cl
Aliases
BDBM435659 (preferred) US10570140, Example 57 (source_name) BDBM435659 (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:BDBM435659 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435659 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@]2(C)O)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018159/BDB018159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018159/BDB018159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018159/BDB018159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018159/BDB018159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018159/BDB018159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435659 IC50 11 nM High DOI: 10.7270/Q2N58QJ4 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435659 IC50 11 nM High DOI: 10.7270/Q2WM1GTT 1