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BDBM50365562

E3L054157
Internal ID: BDB054157
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054157/BDB054157.sdf
Basic Properties
Compound ID
E3L054157
Internal ID
BDB054157
Molecular formula
C26H28ClN3O
Molecular weight
433.983000
Exact mass
433.192090
XLogP
4.9413
TPSA
54.0200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
JZXXXZXRYGKIQA-NOZRDPDXSA-N
SMILES
CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1
Aliases
BDBM50365562 (preferred) N-(2-{3'-chloro-4'-[(3S,4S)-4-(pyridin-3-yl)piperidin-3-yl]biphenyl-2-yl}-ethyl)acetamide (source_name) BDBM50365562 (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:BDBM50365562 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365562 Open - 10.1016/j.bmcl.2012.01.044 PMID: 22325946
PubChem CID46932796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054157/BDB054157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054157/BDB054157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054157/BDB054157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054157/BDB054157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054157/BDB054157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365562 IC50 3.6 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365562 IC50 1.4 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1