< Back to small molecule database

BDBM212573

E3L008652
Internal ID: BDB008652
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008652/BDB008652.sdf
Basic Properties
Compound ID
E3L008652
Internal ID
BDB008652
Molecular formula
C23H36N2O5
Molecular weight
420.550000
Exact mass
420.262422
XLogP
2.9295
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 8.70000000 nM
2 activity record(s) imported
InChIKey
IXAUISGOYLLWLX-VGOFRKELSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)ccc1OC(C)C
Aliases
BDBM212573 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[3-(3-methoxypropoxy)-4-propan-2-yloxyphenyl]ethyl]morpholine-2-carboxamide (source_name) BDBM212573 (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:BDBM212573 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212573 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)ccc1OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008652/BDB008652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008652/BDB008652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008652/BDB008652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008652/BDB008652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008652/BDB008652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212573 IC50 8.7 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212573 IC50 8.7 nM Very high DOI: 10.7270/Q20V8BMG 1