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BDBM50280491

E3L050872
Internal ID: BDB050872
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050872/BDB050872.sdf
Basic Properties
Compound ID
E3L050872
Internal ID
BDB050872
Molecular formula
C29H43F2N3O5
Molecular weight
551.675000
Exact mass
551.317078
XLogP
3.7362
TPSA
127.5900
HBA / HBD
6 / 3
Rotatable bonds
16
Heavy atoms / rings
39 / 2
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
CMUOZLZRAHPTCD-ZEQRLZLVSA-N
SMILES
COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)CCC(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1
Aliases
BDBM50280491 (preferred) (S)-6-(4-Methoxy-phenyl)-5-(3-methyl-butyrylamino)-4-oxo-hexanoic acid ((S)-4-amino-1-cyclohexylmethyl-3,3-difluoro-2-oxo-butyl)-amide; hydrochloride (source_name) BDBM50280491 (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:BDBM50280491 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280491 Open - 10.1016/S0960-894X(00)80383-2
PubChem CID44373080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)CC(C)C)C(=O)CCC(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)CN)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050872/BDB050872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050872/BDB050872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050872/BDB050872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050872/BDB050872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050872/BDB050872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280491 IC50 25000 nM Low DOI: 10.1016/S0960-894X(00)80383-2 1