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US10570140, Example 10

E3L018134
Internal ID: BDB018134
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018134/BDB018134.sdf
Basic Properties
Compound ID
E3L018134
Internal ID
BDB018134
Molecular formula
C22H23N5O4
Molecular weight
421.457000
Exact mass
421.175004
XLogP
1.9584
TPSA
128.5400
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
ARLUXFUKOHIWIA-HGIWEUDGSA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@](C)(O)[C@H]1O
Aliases
BDBM435524 (preferred) US10570140, Example 10 (source_name) BDBM435524 (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:BDBM435524 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435524 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@](C)(O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018134/BDB018134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018134/BDB018134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018134/BDB018134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018134/BDB018134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018134/BDB018134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435524 IC50 1.1 nM Very high DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435524 IC50 1.1 nM Very high DOI: 10.7270/Q2N58QJ4 1