< Back to small molecule database

BDBM50365566

E3L054161
Internal ID: BDB054161
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054161/BDB054161.sdf
Basic Properties
Compound ID
E3L054161
Internal ID
BDB054161
Molecular formula
C28H32ClN3O3
Molecular weight
494.035000
Exact mass
493.213220
XLogP
4.8550
TPSA
72.3600
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
LKTNMPJKOYDWSA-NOZRDPDXSA-N
SMILES
CCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
Aliases
BDBM50365566 (preferred) ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate (source_name) BDBM50365566 (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:BDBM50365566 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365566 Open - 10.1016/j.bmcl.2012.01.044 PMID: 22325946
PubChem CID46931948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054161/BDB054161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054161/BDB054161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054161/BDB054161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054161/BDB054161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054161/BDB054161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365566 IC50 28 nM High DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365566 IC50 11 nM High DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1