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Captopril

E3L000437
Internal ID: BDB000437
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000437/BDB000437.sdf
Basic Properties
Compound ID
E3L000437
Internal ID
BDB000437
Molecular formula
C9H15NO3S
Molecular weight
217.290000
Exact mass
217.077264
XLogP
0.6279
TPSA
57.6100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
14 / 1
Activity summary
Ki unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
FAKRSMQSSFJEIM-RQJHMYQMSA-N
SMILES
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
Aliases
BDBM21642 (preferred) Captopril (source_name) BDBM21642 (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:BDBM21642 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21642 Open - 10.1021/jm00136a001 PMID: 6267277
PubChem CID44093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000437/BDB000437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000437/BDB000437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000437/BDB000437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000437/BDB000437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000437/BDB000437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM21642 Ki 1.7 nM Very high DOI: 10.1021/jm00136a001
PMID: 6267277 		1