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BDBM50407087

E3L055274
Internal ID: BDB055274
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055274/BDB055274.sdf
Basic Properties
Compound ID
E3L055274
Internal ID
BDB055274
Molecular formula
C35H59N5O6
Molecular weight
645.886000
Exact mass
645.446535
XLogP
4.4168
TPSA
158.7500
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
46 / 2
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
QZHUFCAPALTNSM-LRLYEUBCSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccn1
Aliases
BDBM50407087 (preferred) BDBM50407087 (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:BDBM50407087 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50407087 Open - 10.1021/jm00056a007 PMID: 8474103
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](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055274/BDB055274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055274/BDB055274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055274/BDB055274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055274/BDB055274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055274/BDB055274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50407087 IC50 >1000 nM Moderate DOI: 10.1021/jm00056a007
PMID: 8474103 		1