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BDBM50330351

E3L052885
Internal ID: BDB052885
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052885/BDB052885.sdf
Basic Properties
Compound ID
E3L052885
Internal ID
BDB052885
Molecular formula
C35H48N4O5
Molecular weight
604.792000
Exact mass
604.362471
XLogP
4.1461
TPSA
84.5300
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
HRBKKSHDZGRQIV-IEPGKUISSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1
Aliases
BDBM50330351 (preferred) N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)piperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide (source_name) BDBM50330351 (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:BDBM50330351 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330351 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52949576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052885/BDB052885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052885/BDB052885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052885/BDB052885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052885/BDB052885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052885/BDB052885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330351 IC50 0.5 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1