< Back to small molecule database

BDBM50355539

E3L053863
Internal ID: BDB053863
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053863/BDB053863.sdf
Basic Properties
Compound ID
E3L053863
Internal ID
BDB053863
Molecular formula
C33H41F3N4O4
Molecular weight
614.709000
Exact mass
614.307990
XLogP
3.9156
TPSA
79.2000
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 0.40000000 nM
2 activity record(s) imported
InChIKey
RPKQQZBIQPFJRD-NYFMKLKXSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CN3CCOCC3)c21
Aliases
BDBM50355539 (preferred) (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)-7-(morpholin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355539 (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:BDBM50355539 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355539 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID57390222 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(CN3CCOCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053863/BDB053863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053863/BDB053863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053863/BDB053863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053863/BDB053863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053863/BDB053863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355539 IC50 1.5 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355539 IC50 0.4 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1