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BDBM50006123

E3L043314
Internal ID: BDB043314
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043314/BDB043314.sdf
Basic Properties
Compound ID
E3L043314
Internal ID
BDB043314
Molecular formula
C36H47N3O4S
Molecular weight
617.856000
Exact mass
617.328728
XLogP
5.5909
TPSA
111.5500
HBA / HBD
6 / 4
Rotatable bonds
14
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
BUPQQGHDPSNMRP-FWSFHBOASA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1
Aliases
BDBM50006123 (preferred) BDBM50006123 (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:BDBM50006123 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006123 Open - 10.1021/jm00088a005 PMID: 1588553
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C1[C@@H](c2ccccc2)[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043314/BDB043314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043314/BDB043314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043314/BDB043314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043314/BDB043314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043314/BDB043314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006123 IC50 1.1 nM Very high DOI: 10.1021/jm00088a005
PMID: 1588553 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006123 IC50 810 nM Moderate DOI: 10.1021/jm00088a005
PMID: 1588553 		1