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BDBM50022584

E3L044172
Internal ID: BDB044172
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044172/BDB044172.sdf
Basic Properties
Compound ID
E3L044172
Internal ID
BDB044172
Molecular formula
C40H63N5O5
Molecular weight
693.974000
Exact mass
693.482920
XLogP
5.6959
TPSA
153.2800
HBA / HBD
6 / 5
Rotatable bonds
20
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
LHKGTFAWQWEQON-ZPACJLJISA-N
SMILES
CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)C(C)(C)C)Cc1ccccc1)C(C)C
Aliases
BDBM50022584 (preferred) (2S,5S)-5-[[(2S)-2-[(2-benzyl-5,5-dimethyl-4-oxohexanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50022584 (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:BDBM50022584 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022584 Open - 10.1021/jm00117a027 PMID: 3137345
PubChem CID44297620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)C(C)(C)C)Cc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044172/BDB044172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044172/BDB044172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044172/BDB044172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044172/BDB044172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044172/BDB044172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022584 IC50 6 nM Very high DOI: 10.1021/jm00117a027
PMID: 3137345 		1