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BDBM50405479

E3L055217
Internal ID: BDB055217
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055217/BDB055217.sdf
Basic Properties
Compound ID
E3L055217
Internal ID
BDB055217
Molecular formula
C54H80N14O11
Molecular weight
1101.321000
Exact mass
1100.613099
XLogP
1.5442
TPSA
359.7400
HBA / HBD
14 / 12
Rotatable bonds
29
Heavy atoms / rings
79 / 5
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
UIOXZRLXAROYRL-UUMJJOABSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
Aliases
BDBM50405479 (preferred) BDBM50405479 (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:BDBM50405479 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50405479 Open - 10.1021/jm00393a008 PMID: 3309313
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](NC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055217/BDB055217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055217/BDB055217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055217/BDB055217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055217/BDB055217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055217/BDB055217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50405479 IC50 0.7 nM Very high DOI: 10.1021/jm00393a008
PMID: 3309313 		1