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BDBM50368105

E3L054250
Internal ID: BDB054250
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054250/BDB054250.sdf
Basic Properties
Compound ID
E3L054250
Internal ID
BDB054250
Molecular formula
C36H53N5O8
Molecular weight
683.847000
Exact mass
683.389414
XLogP
3.1679
TPSA
187.2600
HBA / HBD
8 / 5
Rotatable bonds
20
Heavy atoms / rings
49 / 2
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
ZPWKVMAYCMIMPO-KJBNLFAXSA-N
SMILES
CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
Aliases
BDBM50368105 (preferred) BDBM50368105 (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:BDBM50368105 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50368105 Open - 10.1021/jm00167a009 PMID: 2184238
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](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054250/BDB054250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054250/BDB054250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054250/BDB054250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054250/BDB054250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054250/BDB054250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50368105 IC50 1.9 nM Very high DOI: 10.1021/jm00167a009
PMID: 2184238 		1