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BDBM50451327

E3L056809
Internal ID: BDB056809
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056809/BDB056809.sdf
Basic Properties
Compound ID
E3L056809
Internal ID
BDB056809
Molecular formula
C29H40FN3O5
Molecular weight
529.653000
Exact mass
529.295200
XLogP
3.3272
TPSA
125.1200
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
LJYSDXPCOJVQRZ-VFEGMVRJSA-N
SMILES
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H](O)CCN)C2)c1
Aliases
BDBM50451327 (preferred) methyl N-[4-[(3R)-1-[(2S)-4-amino-2-hydroxybutanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate (source_name) BDBM50451327 (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:BDBM50451327 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451327 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID145976587 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)[C@@H](O)CCN)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056809/BDB056809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056809/BDB056809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056809/BDB056809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056809/BDB056809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056809/BDB056809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451327 IC50 840 nM Moderate DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451327 IC50 40 nM High DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1