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BDBM50355525

E3L053849
Internal ID: BDB053849
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053849/BDB053849.sdf
Basic Properties
Compound ID
E3L053849
Internal ID
BDB053849
Molecular formula
C29H38ClFN2O5
Molecular weight
549.083000
Exact mass
548.245328
XLogP
4.0716
TPSA
80.2600
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
KRWJFUBQWFLSGP-IRPSRAIASA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(Cl)c(F)c2)C2CC2)cc(OCCOC)c1
Aliases
BDBM50355525 (preferred) (3S,4R)-4-(4-chloro-3-fluorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (source_name) BDBM50355525 (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:BDBM50355525 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355525 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID42641566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(Cl)c(F)c2)C2CC2)cc(OCCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053849/BDB053849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053849/BDB053849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053849/BDB053849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053849/BDB053849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053849/BDB053849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355525 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355525 IC50 120 nM Moderate DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1