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BDBM50014134

E3L043854
Internal ID: BDB043854
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043854/BDB043854.sdf
Basic Properties
Compound ID
E3L043854
Internal ID
BDB043854
Molecular formula
C42H52N6O5
Molecular weight
720.915000
Exact mass
720.399919
XLogP
4.5154
TPSA
166.4900
HBA / HBD
6 / 5
Rotatable bonds
16
Heavy atoms / rings
53 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
SIQNAFXXGYZEEA-GAXZXCJVSA-N
SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O
Aliases
BDBM50014134 (preferred) (2S)-6-amino-2-[(3S)-3-benzyl-2,5,9-trioxo-6-phenyl-1,4-diazonan-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]hexanamide (source_name) BDBM50014134 (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:BDBM50014134 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014134 Open - 10.1021/jm00171a034 PMID: 2202829
PubChem CID44320332 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)CCC(c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043854/BDB043854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043854/BDB043854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043854/BDB043854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043854/BDB043854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043854/BDB043854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014134 IC50 26 nM High DOI: 10.1021/jm00171a034
PMID: 2202829 		1