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BDBM212525

E3L008604
Internal ID: BDB008604
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008604/BDB008604.sdf
Basic Properties
Compound ID
E3L008604
Internal ID
BDB008604
Molecular formula
C22H31BrN2O4
Molecular weight
467.404000
Exact mass
466.146720
XLogP
3.2212
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 52.00000000 nM
2 activity record(s) imported
InChIKey
KZMGLRDBHLYMSH-TZIWHRDSSA-N
SMILES
COCCCOc1cc2c(cc1Br)CCC[C@H]2N(C(=O)[C@H]1CNCCO1)C1CC1
Aliases
BDBM212525 (preferred) (2R)-N-[(1R)-6-bromo-7-(3-methoxypropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-cyclopropylmorpholine-2-carboxamide (source_name) BDBM212525 (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:BDBM212525 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212525 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc2c(cc1Br)CCC[C@H]2N(C(=O)[C@H]1CNCCO1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008604/BDB008604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008604/BDB008604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008604/BDB008604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008604/BDB008604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008604/BDB008604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212525 IC50 52 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212525 IC50 52 nM High DOI: 10.7270/Q26M38WS 1