< Back to small molecule database

BDBM212508

E3L008587
Internal ID: BDB008587
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008587/BDB008587.sdf
Basic Properties
Compound ID
E3L008587
Internal ID
BDB008587
Molecular formula
C24H31N3O5
Molecular weight
441.528000
Exact mass
441.226371
XLogP
2.6150
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2.40000000 nM
2 activity record(s) imported
InChIKey
OKTPSDXCMPFVAZ-VXNXSFHZSA-N
SMILES
COC(=O)NCCOc1cc(C(C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccccc12
Aliases
BDBM212508 (preferred) methyl N-[2-[3-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]naphthalen-1-yl]oxyethyl]carbamate (source_name) BDBM212508 (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:BDBM212508 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212508 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68309102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCOc1cc(C(C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008587/BDB008587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008587/BDB008587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008587/BDB008587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008587/BDB008587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008587/BDB008587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212508 IC50 2.4 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212508 IC50 2.4 nM Very high DOI: 10.7270/Q20V8BMG 1