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BDBM50330345

E3L052879
Internal ID: BDB052879
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052879/BDB052879.sdf
Basic Properties
Compound ID
E3L052879
Internal ID
BDB052879
Molecular formula
C36H47N3O5
Molecular weight
601.788000
Exact mass
601.351572
XLogP
5.2319
TPSA
81.2900
HBA / HBD
7 / 2
Rotatable bonds
15
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.03900000 nM
3 activity record(s) imported
InChIKey
YKAHCPSTICMMFK-ILFWFZRHSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
Aliases
BDBM50330345 (preferred) Acetamide,N-[2-[3,4-dihydro-7-[[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-piperidinyl]oxy]methyl]-1(2H)-quinolinyl]ethyl]- (source_name) BDBM50330345 (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:BDBM50330345 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330345 Open - 10.1021/jm901885s; 10.1021/jm900022f PMID: 20731374; 19358611
PubChem CID9851682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052879/BDB052879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052879/BDB052879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052879/BDB052879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052879/BDB052879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052879/BDB052879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330345 IC50 0.039 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330345 IC50 0.039 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330345 IC50 0.6 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1