< Back to small molecule database

BDBM212489

E3L008570
Internal ID: BDB008570
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008570/BDB008570.sdf
Basic Properties
Compound ID
E3L008570
Internal ID
BDB008570
Molecular formula
C22H30N2O5
Molecular weight
402.491000
Exact mass
402.215472
XLogP
2.8885
TPSA
73.1700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
RNDPRUVTGHOKOT-QVKFZJNVSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2occc12
Aliases
BDBM212489 (preferred) (2R)-N-cyclopropyl-N-{(1R)-1-[4-(3-methoxypropoxy)-1-benzofuran-6-yl]ethyl}morpholine-2-carboxamide (source_name) BDBM212489 (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:BDBM212489 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212489 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID66548854 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)cc2occc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008570/BDB008570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008570/BDB008570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008570/BDB008570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008570/BDB008570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008570/BDB008570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212489 IC50 1.6 nM Very high DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212489 IC50 1.6 nM Very high DOI: 10.7270/Q26M38WS 1