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BDBM50046789

E3L044889
Internal ID: BDB044889
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044889/BDB044889.sdf
Basic Properties
Compound ID
E3L044889
Internal ID
BDB044889
Molecular formula
C37H56N4O5S
Molecular weight
668.945000
Exact mass
668.397142
XLogP
4.0215
TPSA
122.2100
HBA / HBD
7 / 4
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
KMZTXQXBVGHHBX-AJISXOSTSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
Aliases
BDBM50046789 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiophen-2-yl-ethyl]-4-(4-methyl-piperazin-1-yl)-4-oxo-butyramide (source_name) BDBM50046789 (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:BDBM50046789 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046789 Open - 10.1021/jm00056a005 PMID: 8474101
PubChem CID10372281 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](Cc1cccs1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044889/BDB044889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044889/BDB044889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044889/BDB044889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044889/BDB044889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044889/BDB044889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046789 IC50 110 nM Moderate DOI: 10.1021/jm00056a005
PMID: 8474101 		1