< Back to small molecule database

BDBM50066255

E3L045265
Internal ID: BDB045265
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045265/BDB045265.sdf
Basic Properties
Compound ID
E3L045265
Internal ID
BDB045265
Molecular formula
C26H41N3O6
Molecular weight
491.629000
Exact mass
491.299536
XLogP
2.0919
TPSA
98.3600
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 2250.00000000 nM
1 activity record(s) imported
InChIKey
WMOLSILQHXYKNV-FCHUYYIVSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)C2CCOCC2)C(C)C)ccc1OC
Aliases
BDBM50066255 (preferred) Tetrahydro-pyran-4-carboxylic acid [(3S,4S)-4-({isopropyl-[4-methoxy-3-(3-methoxy-propoxy)-benzoyl]-amino}-methyl)-pyrrolidin-3-yl]-amide (source_name) BDBM50066255 (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:BDBM50066255 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066255 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)C2CCOCC2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045265/BDB045265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045265/BDB045265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045265/BDB045265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045265/BDB045265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045265/BDB045265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066255 IC50 2250 nM Low DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1