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BDBM50023120

E3L044466
Internal ID: BDB044466
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044466/BDB044466.sdf
Basic Properties
Compound ID
E3L044466
Internal ID
BDB044466
Molecular formula
C33H49N5O5
Molecular weight
595.785000
Exact mass
595.373370
XLogP
3.2694
TPSA
156.4400
HBA / HBD
6 / 6
Rotatable bonds
16
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
CKNFRFMXWDEGTE-WRBVBGAESA-N
SMILES
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)(O)c1ccccc1)C(=O)NCCC(C)C
Aliases
BDBM50023120 (preferred) (4S,5S)-6-cyclohexyl-4-hydroxy-5-[[2-[(2-hydroxy-2-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(3-methylbutyl)-2-methylidenehexanamide (source_name) BDBM50023120 (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:BDBM50023120 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023120 Open - 10.1021/jm00394a008 PMID: 3312604
PubChem CID44302155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)(O)c1ccccc1)C(=O)NCCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044466/BDB044466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044466/BDB044466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044466/BDB044466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044466/BDB044466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044466/BDB044466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023120 IC50 100 nM High DOI: 10.1021/jm00394a008
PMID: 3312604 		1