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BDBM50014140

E3L043859
Internal ID: BDB043859
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043859/BDB043859.sdf
Basic Properties
Compound ID
E3L043859
Internal ID
BDB043859
Molecular formula
C35H46N6O6
Molecular weight
646.789000
Exact mass
646.347883
XLogP
1.9680
TPSA
175.7200
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
CWSQZZUJYZUVGE-DTXPUJKBSA-N
SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)COCC(=O)N[C@@H](Cc2ccccc2)C1=O
Aliases
BDBM50014140 (preferred) (2S)-6-amino-2-[(6S)-6-benzyl-3,5,8-trioxo-1,4,7-oxadiazonan-4-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]hexanamide (source_name) BDBM50014140 (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:BDBM50014140 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014140 Open - 10.1021/jm00171a034 PMID: 2202829
PubChem CID44319911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)COCC(=O)N[C@@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043859/BDB043859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043859/BDB043859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043859/BDB043859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043859/BDB043859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043859/BDB043859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014140 IC50 2300 nM Low DOI: 10.1021/jm00171a034
PMID: 2202829 		1