< Back to small molecule database

BDBM50024190

E3L044517
Internal ID: BDB044517
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044517/BDB044517.sdf
Basic Properties
Compound ID
E3L044517
Internal ID
BDB044517
Molecular formula
C45H66N8O12S
Molecular weight
943.134000
Exact mass
942.452091
XLogP
1.1356
TPSA
296.3400
HBA / HBD
13 / 9
Rotatable bonds
28
Heavy atoms / rings
66 / 3
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
OHACZARSUJUIBA-HBLAKGRZSA-N
SMILES
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CCNC(=O)OCc1ccccc1
Aliases
BDBM50024190 (preferred) BDBM50024190 (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:BDBM50024190 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024190 Open - 10.1021/jm00157a006 PMID: 3543358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CCNC(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044517/BDB044517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044517/BDB044517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044517/BDB044517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044517/BDB044517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044517/BDB044517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024190 IC50 110 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1