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BDBM50005416

E3L043277
Internal ID: BDB043277
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043277/BDB043277.sdf
Basic Properties
Compound ID
E3L043277
Internal ID
BDB043277
Molecular formula
C43H53N5O4
Molecular weight
703.928000
Exact mass
703.409755
XLogP
6.2892
TPSA
136.2100
HBA / HBD
5 / 5
Rotatable bonds
18
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
SHGYNXXABXGXNI-IWRMAHMXSA-N
SMILES
CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50005416 (preferred) BDBM50005416 (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:BDBM50005416 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005416 Open - 10.1021/jm00084a008 PMID: 1552498
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043277/BDB043277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043277/BDB043277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043277/BDB043277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043277/BDB043277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043277/BDB043277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005416 IC50 85 nM High DOI: 10.1021/jm00084a008
PMID: 1552498 		1