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BDBM50380976

E3L054524
Internal ID: BDB054524
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054524/BDB054524.sdf
Basic Properties
Compound ID
E3L054524
Internal ID
BDB054524
Molecular formula
C24H24ClF2N3O3
Molecular weight
475.923000
Exact mass
475.147426
XLogP
3.9165
TPSA
87.3900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.73000000 nM
2 activity record(s) imported
InChIKey
XYWQJJVDYDCQKB-KOSHJBKYSA-N
SMILES
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
Aliases
BDBM50380976 (preferred) N-[2-(2-{4-chloro-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]isoxazol-5-yl}phenyl)ethyl]acetamide (source_name) BDBM50380976 (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:BDBM50380976 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380976 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID46932512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054524/BDB054524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054524/BDB054524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054524/BDB054524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054524/BDB054524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054524/BDB054524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380976 IC50 0.73 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380976 IC50 1.9 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1