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US10570140, Example 56

E3L018158
Internal ID: BDB018158
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018158/BDB018158.sdf
Basic Properties
Compound ID
E3L018158
Internal ID
BDB018158
Molecular formula
C19H21ClN4O4
Molecular weight
404.854000
Exact mass
404.125133
XLogP
1.7182
TPSA
126.6500
HBA / HBD
7 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 68.00000000 nM
2 activity record(s) imported
InChIKey
MZZBXEBGPWKZNM-MXQZZYIMSA-N
SMILES
Cc1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@]2(C)O)ccc1Cl
Aliases
BDBM435658 (preferred) US10570140, Example 56 (source_name) BDBM435658 (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:BDBM435658 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435658 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479633 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(N)ncnc43)[C@H](O)[C@]2(C)O)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018158/BDB018158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018158/BDB018158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018158/BDB018158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018158/BDB018158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018158/BDB018158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435658 IC50 68 nM High DOI: 10.7270/Q2N58QJ4 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435658 IC50 68 nM High DOI: 10.7270/Q2WM1GTT 1