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BDBM50226301

E3L048916
Internal ID: BDB048916
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048916/BDB048916.sdf
Basic Properties
Compound ID
E3L048916
Internal ID
BDB048916
Molecular formula
C44H67N5O9
Molecular weight
810.046000
Exact mass
809.493879
XLogP
3.1191
TPSA
212.2600
HBA / HBD
9 / 7
Rotatable bonds
23
Heavy atoms / rings
58 / 2
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
KRISBXWBBVUZGV-XJBRGVOTSA-N
SMILES
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
Aliases
BDBM50226301 (preferred) BDBM50226301 (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:BDBM50226301 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50226301 Open - 10.1021/jm00157a006 PMID: 3543358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048916/BDB048916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048916/BDB048916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048916/BDB048916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048916/BDB048916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048916/BDB048916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50226301 IC50 480 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1