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BDBM50305441

E3L051564
Internal ID: BDB051564
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051564/BDB051564.sdf
Basic Properties
Compound ID
E3L051564
Internal ID
BDB051564
Molecular formula
C28H45ClN4O3
Molecular weight
521.146000
Exact mass
520.318019
XLogP
4.4239
TPSA
93.7000
HBA / HBD
4 / 4
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
PPGUIDOUTGLYCO-MAARLIENSA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1
Aliases
BDBM50305441 (preferred) (3r)-3-[(1s)-4-(Acetylamino)-1-(3-Chlorophenyl)-1-Hydroxybutyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide (source_name) BDBM50305441 (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:BDBM50305441 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305441 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID44543660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051564/BDB051564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051564/BDB051564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051564/BDB051564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051564/BDB051564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051564/BDB051564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305441 IC50 16 nM High DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305441 IC50 1.3 nM Very high DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1