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BDBM50017774

E3L043948
Internal ID: BDB043948
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043948/BDB043948.sdf
Basic Properties
Compound ID
E3L043948
Internal ID
BDB043948
Molecular formula
C32H48N8O7
Molecular weight
656.785000
Exact mass
656.364596
XLogP
2.4228
TPSA
234.6600
HBA / HBD
9 / 7
Rotatable bonds
16
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 4.80000000 nM
1 activity record(s) imported
InChIKey
LUPQNEFFSGNMEI-JVVKWOIGSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)C(O)(CO)CN=[N+]=[N-]
Aliases
BDBM50017774 (preferred) BDBM50017774 (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:BDBM50017774 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017774 Open - 10.1021/jm00126a038 PMID: 2657067
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)C(O)(CO)CN=[N+]=[N-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043948/BDB043948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043948/BDB043948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043948/BDB043948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043948/BDB043948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043948/BDB043948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017774 IC50 4.8 nM Very high DOI: 10.1021/jm00126a038
PMID: 2657067 		1