< Back to small molecule database

BDBM50065669

E3L045222
Internal ID: BDB045222
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045222/BDB045222.sdf
Basic Properties
Compound ID
E3L045222
Internal ID
BDB045222
Molecular formula
C26H37N3O7
Molecular weight
503.596000
Exact mass
503.263151
XLogP
3.0685
TPSA
111.5000
HBA / HBD
8 / 2
Rotatable bonds
13
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
USOFPMYUJNNUSD-GBXCKJPGSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccco2)C(C)C)ccc1OC
Aliases
BDBM50065669 (preferred) Furan-2-ylmethyl-carbamic acid (3S*,4S*)-4-({isopropyl-[4-methoxy-3-(3-methoxy-propoxy)-benzoyl]-amino}-methyl)-pyrrolidin-3-yl ester (source_name) BDBM50065669 (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:BDBM50065669 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065669 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272189 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]2OC(=O)NCc2ccco2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045222/BDB045222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045222/BDB045222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045222/BDB045222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045222/BDB045222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045222/BDB045222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065669 IC50 90 nM High DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1