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Bila 2157 BS

E3L045517
Internal ID: BDB045517
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045517/BDB045517.sdf
Basic Properties
Compound ID
E3L045517
Internal ID
BDB045517
Molecular formula
C39H62N6O5S
Molecular weight
727.029000
Exact mass
726.450240
XLogP
5.0022
TPSA
161.9800
HBA / HBD
9 / 4
Rotatable bonds
19
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
RTFZIRGGIOYLOO-XNAGGRMISA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)Cc1csc(N)n1
Aliases
BDBM50084627 (preferred) Bila 2157 BS (source_name) BDBM50084627 (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:BDBM50084627 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084627 Open - 10.1021/jm990412m PMID: 10669559
PubChem CID157824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)Cc1csc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045517/BDB045517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045517/BDB045517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045517/BDB045517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045517/BDB045517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045517/BDB045517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50084627 IC50 1.4 nM Very high DOI: 10.1021/jm990412m
PMID: 10669559 		1