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BDBM50355537

E3L053861
Internal ID: BDB053861
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053861/BDB053861.sdf
Basic Properties
Compound ID
E3L053861
Internal ID
BDB053861
Molecular formula
C31H35F3N4O3
Molecular weight
568.640000
Exact mass
568.266126
XLogP
4.5396
TPSA
90.5200
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.26000000 nM
2 activity record(s) imported
InChIKey
VUCADTGOPRKOHW-XJFCNFDWSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CCC#N)c21
Aliases
BDBM50355537 (preferred) (3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355537 (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:BDBM50355537 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355537 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID57390221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CCC#N)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053861/BDB053861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053861/BDB053861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053861/BDB053861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053861/BDB053861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053861/BDB053861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355537 IC50 0.26 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355537 IC50 2.5 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1