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BDBM50355538

E3L053862
Internal ID: BDB053862
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053862/BDB053862.sdf
Basic Properties
Compound ID
E3L053862
Internal ID
BDB053862
Molecular formula
C30H36F3N3O5S
Molecular weight
607.695000
Exact mass
607.232777
XLogP
3.6280
TPSA
100.8700
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.18000000 nM
2 activity record(s) imported
InChIKey
ZHYYYLQRSXPOFI-DJUQAAIZSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CS(C)(=O)=O)c21
Aliases
BDBM50355538 (preferred) (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)-7-(methylsulfonylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355538 (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:BDBM50355538 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355538 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID57398981 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(CS(C)(=O)=O)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053862/BDB053862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053862/BDB053862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053862/BDB053862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053862/BDB053862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053862/BDB053862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355538 IC50 2.7 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355538 IC50 0.18 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1