< Back to small molecule database

BDBM50607729

E3L062992
Internal ID: BDB062992
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB062992/BDB062992.sdf
Basic Properties
Compound ID
E3L062992
Internal ID
BDB062992
Molecular formula
C57H89N17O19
Molecular weight
1316.439000
Exact mass
1315.652064
XLogP
-7.0997
TPSA
583.3200
HBA / HBD
18 / 19
Rotatable bonds
39
Heavy atoms / rings
93 / 2
Activity summary
Ki unknown 65000.00000000 nM
1 activity record(s) imported
InChIKey
OEGDDALGWUPNPV-IICYXNPTSA-N
SMILES
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C
Aliases
BDBM50607729 (preferred) Ac-Ser-Arg-Val-Val-Pro-D-Ala-Gln-Phe-D-Ala-Asp-Ala-Asp-NH2 (source_name) BDBM50607729 (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:BDBM50607729 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607729 Open - 10.7270/Q2VD73K1 PMID: 36378254
PubChem CID168299867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062992/BDB062992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062992/BDB062992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062992/BDB062992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062992/BDB062992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062992/BDB062992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50607729 Ki 65000 nM Low DOI: 10.7270/Q2VD73K1
PMID: 36378254 		1