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BDBM212470

E3L008551
Internal ID: BDB008551
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008551/BDB008551.sdf
Basic Properties
Compound ID
E3L008551
Internal ID
BDB008551
Molecular formula
C21H32N2O4
Molecular weight
376.497000
Exact mass
376.236208
XLogP
2.4507
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
RBBRALYPLIXTKS-OXQOHEQNSA-N
SMILES
COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)ccc1C
Aliases
BDBM212470 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[3-(3-methoxypropoxy)-4-methylphenyl]ethyl]morpholine-2-carboxamide (source_name) BDBM212470 (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:BDBM212470 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212470 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID66551637 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)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008551/BDB008551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008551/BDB008551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008551/BDB008551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008551/BDB008551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008551/BDB008551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212470 IC50 10 nM Very high DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212470 IC50 10 nM Very high DOI: 10.7270/Q26M38WS 1