< Back to small molecule database

BDBM212553

E3L008632
Internal ID: BDB008632
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008632/BDB008632.sdf
Basic Properties
Compound ID
E3L008632
Internal ID
BDB008632
Molecular formula
C21H31ClN2O5
Molecular weight
426.941000
Exact mass
426.192150
XLogP
2.8043
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
PLOOVFGIQXVDOY-JANGERMGSA-N
SMILES
COCCCOc1cc(C(C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Cl)c1OC
Aliases
BDBM212553 (preferred) (2R)-N-[1-[3-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]ethyl]-N-cyclopropylmorpholine-2-carboxamide (source_name) BDBM212553 (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:BDBM212553 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212553 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID89939560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Cl)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008632/BDB008632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008632/BDB008632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008632/BDB008632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008632/BDB008632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008632/BDB008632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212553 IC50 15 nM High DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212553 IC50 15 nM High DOI: 10.7270/Q20V8BMG 1