< Back to small molecule database

BDBM50004405

E3L043235
Internal ID: BDB043235
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043235/BDB043235.sdf
Basic Properties
Compound ID
E3L043235
Internal ID
BDB043235
Molecular formula
C37H57N7O6S
Molecular weight
727.973000
Exact mass
727.409104
XLogP
2.8963
TPSA
168.9900
HBA / HBD
9 / 5
Rotatable bonds
16
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
PGEVIHBMXCRGGJ-YDPTYEFTSA-N
SMILES
CN1CCN(C(=O)CSC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
Aliases
BDBM50004405 (preferred) BDBM50004405 (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:BDBM50004405 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004405 Open - 10.1021/jm00093a009 PMID: 1495010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)CSC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043235/BDB043235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043235/BDB043235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043235/BDB043235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043235/BDB043235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043235/BDB043235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50004405 IC50 29 nM High DOI: 10.1021/jm00093a009
PMID: 1495010 		1