< Back to small molecule database

BDBM50014080

E3L043820
Internal ID: BDB043820
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043820/BDB043820.sdf
Basic Properties
Compound ID
E3L043820
Internal ID
BDB043820
Molecular formula
C36H55N7O9
Molecular weight
729.876000
Exact mass
729.406126
XLogP
1.9756
TPSA
196.6800
HBA / HBD
10 / 5
Rotatable bonds
20
Heavy atoms / rings
52 / 4
Activity summary
IC50 unknown 4.60000000 nM
2 activity record(s) imported
InChIKey
YLUIODVEQWMRRU-QEUNAIBPSA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)CCOCOC)OC1=O
Aliases
BDBM50014080 (preferred) BDBM50014080 (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:BDBM50014080 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014080 Open - 10.1021/jm00169a024 PMID: 2194033
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)CCOCOC)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043820/BDB043820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043820/BDB043820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043820/BDB043820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043820/BDB043820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043820/BDB043820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014080 IC50 27 nM High DOI: 10.1021/jm00169a024
PMID: 2194033 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014080 IC50 4.6 nM Very high DOI: 10.1021/jm00169a024
PMID: 2194033 		1