< Back to small molecule database

BDBM50451312

E3L056794
Internal ID: BDB056794
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056794/BDB056794.sdf
Basic Properties
Compound ID
E3L056794
Internal ID
BDB056794
Molecular formula
C28H39FN4O4
Molecular weight
514.642000
Exact mass
514.295534
XLogP
3.7592
TPSA
116.9200
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
HCLJRDWLGZOWIM-WZOMIXFGSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCN)C2)c1
Aliases
BDBM50451312 (preferred) methyl [4-((3R)-1-{[(2-aminoethyl)amino]carbonyl}-3-piperidinyl)-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate (source_name) BDBM50451312 (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:BDBM50451312 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451312 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID59620426 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)NCCN)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056794/BDB056794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056794/BDB056794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056794/BDB056794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056794/BDB056794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056794/BDB056794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451312 IC50 3.2 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451312 IC50 150 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1