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BDBM50451318

E3L056800
Internal ID: BDB056800
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056800/BDB056800.sdf
Basic Properties
Compound ID
E3L056800
Internal ID
BDB056800
Molecular formula
C31H42FN3O5
Molecular weight
555.691000
Exact mass
555.310850
XLogP
3.9960
TPSA
100.1300
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
NHTHNSRKHIXMKL-BNDRHBIXSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CNCCO3)C2)c1
Aliases
BDBM50451318 (preferred) methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate (source_name) BDBM50451318 (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:BDBM50451318 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451318 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID59563537 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)CC3CNCCO3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056800/BDB056800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056800/BDB056800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056800/BDB056800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056800/BDB056800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056800/BDB056800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451318 IC50 24 nM High DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451318 IC50 1.6 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1