< Back to small molecule database

BDBM50451323

E3L056805
Internal ID: BDB056805
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056805/BDB056805.sdf
Basic Properties
Compound ID
E3L056805
Internal ID
BDB056805
Molecular formula
C31H44FN3O4
Molecular weight
541.708000
Exact mass
541.331585
XLogP
5.1366
TPSA
104.8900
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
RJCONYSMTQWQBS-KZQYXEPFSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCCCN)C2)c1
Aliases
BDBM50451323 (preferred) methyl N-[4-[(3R)-1-(6-aminohexanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate (source_name) BDBM50451323 (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:BDBM50451323 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451323 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID145972774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCCCN)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056805/BDB056805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056805/BDB056805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056805/BDB056805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056805/BDB056805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056805/BDB056805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451323 IC50 100 nM High DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451323 IC50 3.2 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1