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BDBM50014053

E3L043800
Internal ID: BDB043800
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043800/BDB043800.sdf
Basic Properties
Compound ID
E3L043800
Internal ID
BDB043800
Molecular formula
C35H52N6O7
Molecular weight
668.836000
Exact mass
668.389748
XLogP
3.6183
TPSA
174.9800
HBA / HBD
8 / 5
Rotatable bonds
14
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 0.84000000 nM
2 activity record(s) imported
InChIKey
NJSUPVWOUYNHMT-VFFRCKCKSA-N
SMILES
CC(C)N1C[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)OC1=O
Aliases
BDBM50014053 (preferred) BDBM50014053 (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:BDBM50014053 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014053 Open - 10.1021/jm00168a009 PMID: 2187994
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C[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)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043800/BDB043800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043800/BDB043800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043800/BDB043800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043800/BDB043800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043800/BDB043800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014053 IC50 0.84 nM Very high DOI: 10.1021/jm00168a009
PMID: 2187994 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014053 IC50 8.2 nM Very high DOI: 10.1021/jm00168a009
PMID: 2187994 		1