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BDBM50355529

E3L053853
Internal ID: BDB053853
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053853/BDB053853.sdf
Basic Properties
Compound ID
E3L053853
Internal ID
BDB053853
Molecular formula
C26H31ClF2N2O3
Molecular weight
492.994000
Exact mass
492.199127
XLogP
4.1855
TPSA
61.8000
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
FAHCBYJKBBACKL-RLWLMLJZSA-N
SMILES
COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
Aliases
BDBM50355529 (preferred) (3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355529 (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:BDBM50355529 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355529 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID42642011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053853/BDB053853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053853/BDB053853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053853/BDB053853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053853/BDB053853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053853/BDB053853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355529 IC50 1.1 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355529 IC50 61 nM High DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1