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BDBM50002988

E3L043159
Internal ID: BDB043159
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043159/BDB043159.sdf
Basic Properties
Compound ID
E3L043159
Internal ID
BDB043159
Molecular formula
C36H48N6O6S
Molecular weight
692.883000
Exact mass
692.335604
XLogP
3.9106
TPSA
158.7700
HBA / HBD
9 / 4
Rotatable bonds
16
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
SGVVJMWXKIYERU-YDPTYEFTSA-N
SMILES
O=C(N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCOCC1
Aliases
BDBM50002988 (preferred) BDBM50002988 (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:BDBM50002988 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002988 Open - 10.1021/jm00097a010 PMID: 1404233
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043159/BDB043159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043159/BDB043159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043159/BDB043159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043159/BDB043159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043159/BDB043159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002988 IC50 250 nM Moderate DOI: 10.1021/jm00097a010
PMID: 1404233 		1