< Back to small molecule database

BDBM50607700

E3L062963
Internal ID: BDB062963
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB062963/BDB062963.sdf
Basic Properties
Compound ID
E3L062963
Internal ID
BDB062963
Molecular formula
C73H88N14O21S
Molecular weight
1529.651000
Exact mass
1528.596917
XLogP
-0.1445
TPSA
543.0400
HBA / HBD
20 / 17
Rotatable bonds
29
Heavy atoms / rings
109 / 8
Activity summary
Kd unknown 352.00000000 nM
2 activity record(s) imported
InChIKey
LOWNMGBSMQTWIP-GLVZFHOMSA-N
SMILES
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/C=C\CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
Aliases
BDBM50607700 (preferred) BDBM50607700 (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:BDBM50607700 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607700 Open - 10.7270/Q2VD73K1 PMID: 36378254
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/C=C\CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062963/BDB062963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062963/BDB062963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062963/BDB062963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062963/BDB062963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062963/BDB062963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50607700 Kd 352 nM Moderate DOI: 10.7270/Q2VD73K1
PMID: 36378254 		2 source records