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BDBM347290

E3L015815
Internal ID: BDB015815
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015815/BDB015815.sdf
Basic Properties
Compound ID
E3L015815
Internal ID
BDB015815
Molecular formula
C40H67N5O9
Molecular weight
762.002000
Exact mass
761.493879
XLogP
3.7799
TPSA
201.2600
HBA / HBD
9 / 6
Rotatable bonds
21
Heavy atoms / rings
54 / 1
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
NLMQIDMXAWAXKA-BKLUCDBQSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
Aliases
BDBM347290 (preferred) BDBM347290 (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:BDBM347290 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347290 Open - 10.7270/Q2HD7XR3
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)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015815/BDB015815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015815/BDB015815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015815/BDB015815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015815/BDB015815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015815/BDB015815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347290 IC50 1100 nM Low DOI: 10.7270/Q2HD7XR3 1