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BDBM50014055

E3L043802
Internal ID: BDB043802
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043802/BDB043802.sdf
Basic Properties
Compound ID
E3L043802
Internal ID
BDB043802
Molecular formula
C33H51N7O7S
Molecular weight
689.880000
Exact mass
689.357068
XLogP
1.9276
TPSA
194.8500
HBA / HBD
8 / 6
Rotatable bonds
14
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
XVQJMBOSZQBZAX-MYHRABSESA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NS1(=O)=O
Aliases
BDBM50014055 (preferred) BDBM50014055 (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:BDBM50014055 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014055 Open - 10.1021/jm00168a009 PMID: 2187994
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NS1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043802/BDB043802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043802/BDB043802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043802/BDB043802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043802/BDB043802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043802/BDB043802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014055 IC50 1.4 nM Very high DOI: 10.1021/jm00168a009
PMID: 2187994 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014055 IC50 13 nM High DOI: 10.1021/jm00168a009
PMID: 2187994 		1