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BDBM50355535

E3L053859
Internal ID: BDB053859
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053859/BDB053859.sdf
Basic Properties
Compound ID
E3L053859
Internal ID
BDB053859
Molecular formula
C28H32F3N3O3
Molecular weight
515.576000
Exact mass
515.239577
XLogP
4.1525
TPSA
77.5900
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.10000000 nM
2 activity record(s) imported
InChIKey
YXCBIJXQIYZLHF-PIKZIKFNSA-N
SMILES
COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c[nH]c12
Aliases
BDBM50355535 (preferred) (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355535 (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:BDBM50355535 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355535 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID57397295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053859/BDB053859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053859/BDB053859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053859/BDB053859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053859/BDB053859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053859/BDB053859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355535 IC50 6.2 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355535 IC50 0.1 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1