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BDBM50005313

E3L043268
Internal ID: BDB043268
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043268/BDB043268.sdf
Basic Properties
Compound ID
E3L043268
Internal ID
BDB043268
Molecular formula
C40H66N4O6
Molecular weight
698.990000
Exact mass
698.498236
XLogP
6.4181
TPSA
137.0700
HBA / HBD
6 / 4
Rotatable bonds
17
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 1730.00000000 nM
1 activity record(s) imported
InChIKey
QKVZJSLSRUHSPD-ZZTWKDBPSA-N
SMILES
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C
Aliases
BDBM50005313 (preferred) BDBM50005313 (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:BDBM50005313 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005313 Open - 10.1021/jm00083a006 PMID: 1548675
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C1=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043268/BDB043268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043268/BDB043268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043268/BDB043268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043268/BDB043268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043268/BDB043268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005313 IC50 1730 nM Low DOI: 10.1021/jm00083a006
PMID: 1548675 		1