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BDBM50006200

E3L043391
Internal ID: BDB043391
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043391/BDB043391.sdf
Basic Properties
Compound ID
E3L043391
Internal ID
BDB043391
Molecular formula
C43H73N5O8
Molecular weight
788.084000
Exact mass
787.545914
XLogP
4.6468
TPSA
150.9300
HBA / HBD
10 / 4
Rotatable bonds
23
Heavy atoms / rings
56 / 4
Activity summary
IC50 unknown 1.80000000 nM
2 activity record(s) imported
InChIKey
WWMXGKUOOCLGAA-HECCNADXSA-N
SMILES
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN1CCOCC1)C(C)C
Aliases
BDBM50006200 (preferred) BDBM50006200 (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:BDBM50006200 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006200 Open - 10.1021/jm00088a007 PMID: 1588555
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN1CCOCC1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043391/BDB043391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043391/BDB043391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043391/BDB043391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043391/BDB043391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043391/BDB043391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006200 IC50 9.5 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006200 IC50 1.8 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1