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BDBM50022585

E3L044173
Internal ID: BDB044173
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044173/BDB044173.sdf
Basic Properties
Compound ID
E3L044173
Internal ID
BDB044173
Molecular formula
C44H68N10O7
Molecular weight
849.091000
Exact mass
848.527245
XLogP
2.2315
TPSA
266.1800
HBA / HBD
9 / 9
Rotatable bonds
24
Heavy atoms / rings
61 / 3
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
QLSLZXWHPYCOQU-VTWZNFLZSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
Aliases
BDBM50022585 (preferred) BDBM50022585 (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:BDBM50022585 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022585 Open - 10.1021/jm00117a027 PMID: 3137345
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044173/BDB044173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044173/BDB044173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044173/BDB044173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044173/BDB044173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044173/BDB044173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022585 IC50 20 nM High DOI: 10.1021/jm00117a027
PMID: 3137345 		1