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BDBM50014121

E3L043842
Internal ID: BDB043842
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043842/BDB043842.sdf
Basic Properties
Compound ID
E3L043842
Internal ID
BDB043842
Molecular formula
C36H49N7O5
Molecular weight
659.832000
Exact mass
659.379518
XLogP
2.0589
TPSA
192.5100
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 710.00000000 nM
2 activity record(s) imported
InChIKey
GZTQTNKCARBIQC-KWBMWPQYSA-N
SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](N)C(=O)N[C@H](Cc2ccccc2)C1=O
Aliases
BDBM50014121 (preferred) (2S)-6-amino-2-[(3R,6R)-6-amino-3-benzyl-2,5,9-trioxo-1,4-diazonan-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]hexanamide (source_name) BDBM50014121 (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:BDBM50014121 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014121 Open - 10.1021/jm00171a033 PMID: 2202828
PubChem CID44319812 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)CC[C@@H](N)C(=O)N[C@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043842/BDB043842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043842/BDB043842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043842/BDB043842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043842/BDB043842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043842/BDB043842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014121 IC50 46000 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014121 IC50 710 nM Moderate DOI: 10.1021/jm00171a033
PMID: 2202828 		1