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BDBM50009917

E3L043626
Internal ID: BDB043626
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043626/BDB043626.sdf
Basic Properties
Compound ID
E3L043626
Internal ID
BDB043626
Molecular formula
C48H65N5O4S
Molecular weight
808.146000
Exact mass
807.475727
XLogP
7.5119
TPSA
131.5900
HBA / HBD
5 / 6
Rotatable bonds
21
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
ZAZTWBIXYDMKTI-FMBQCHBFSA-N
SMILES
CCC(C)CNC(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50009917 (preferred) BDBM50009917 (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:BDBM50009917 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009917 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CNC(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043626/BDB043626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043626/BDB043626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043626/BDB043626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043626/BDB043626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043626/BDB043626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009917 IC50 47 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1