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BDBM50014096

E3L043833
Internal ID: BDB043833
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043833/BDB043833.sdf
Basic Properties
Compound ID
E3L043833
Internal ID
BDB043833
Molecular formula
C40H48N8O5
Molecular weight
720.875000
Exact mass
720.374767
XLogP
1.5891
TPSA
191.4100
HBA / HBD
7 / 6
Rotatable bonds
18
Heavy atoms / rings
53 / 5
Activity summary
Kd unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
QDUWEZGYZYPMBL-XYPUQJIVSA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Aliases
BDBM50014096 (preferred) BDBM50014096 (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:BDBM50014096 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014096 Open - 10.1021/jm00170a006 PMID: 2197411
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043833/BDB043833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043833/BDB043833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043833/BDB043833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043833/BDB043833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043833/BDB043833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014096 Kd 29 nM High DOI: 10.1021/jm00170a006
PMID: 2197411 		1