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BDBM17967

E3L000274
Internal ID: BDB000274
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000274/BDB000274.sdf
Basic Properties
Compound ID
E3L000274
Internal ID
BDB000274
Molecular formula
C35H44N4O6
Molecular weight
616.759000
Exact mass
616.326085
XLogP
3.9534
TPSA
101.6000
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
KKULHWAGAYCAAF-SSEXGKCCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
Aliases
BDBM17967 (preferred) N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide (source_name) BDBM17967 (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:BDBM17967 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17967 Open - 10.1016/j.bmc.2005.01.048; 10.1016/j.bmcl.2005.07.063 PMID: 15755665; 16143527
PubChem CID11330998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000274/BDB000274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000274/BDB000274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000274/BDB000274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000274/BDB000274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000274/BDB000274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17967 IC50 0.4 nM Very high DOI: 10.1016/j.bmcl.2005.07.063
PMID: 16143527 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM17967 IC50 0.3 nM Very high DOI: 10.1016/j.bmc.2005.01.048
PMID: 15755665 		1