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BDBM50008150

E3L043510
Internal ID: BDB043510
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043510/BDB043510.sdf
Basic Properties
Compound ID
E3L043510
Internal ID
BDB043510
Molecular formula
C32H50F2N6O8S
Molecular weight
716.849000
Exact mass
716.337890
XLogP
-0.2197
TPSA
178.6400
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
VUTOFVCGSQQWKC-DARYULOESA-N
SMILES
O=C(CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
Aliases
BDBM50008150 (preferred) (4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-(2-morpholin-4-ylethyl)-4-[[2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]acetyl]amino]pentanamide (source_name) BDBM50008150 (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:BDBM50008150 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008150 Open - 10.1021/jm00079a001 PMID: 1732531
PubChem CID44278755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043510/BDB043510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043510/BDB043510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043510/BDB043510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043510/BDB043510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043510/BDB043510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008150 IC50 12 nM High DOI: 10.1021/jm00079a001
PMID: 1732531 		1