< Back to small molecule database

BDBM50022854

E3L044257
Internal ID: BDB044257
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044257/BDB044257.sdf
Basic Properties
Compound ID
E3L044257
Internal ID
BDB044257
Molecular formula
C69H75N13O11
Molecular weight
1262.439000
Exact mass
1261.570900
XLogP
2.6975
TPSA
339.7800
HBA / HBD
12 / 9
Rotatable bonds
30
Heavy atoms / rings
93 / 9
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZOIKWQQWTLRTQH-UVOOGYKISA-N
SMILES
CC(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
Aliases
BDBM50022854 (preferred) BDBM50022854 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50022854 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022854 Open - 10.1021/jm00396a006 PMID: 3275777
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044257/BDB044257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044257/BDB044257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044257/BDB044257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044257/BDB044257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044257/BDB044257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022854 IC50 >100000 nM Low DOI: 10.1021/jm00396a006
PMID: 3275777 		1