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BDBM50014062

E3L043809
Internal ID: BDB043809
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043809/BDB043809.sdf
Basic Properties
Compound ID
E3L043809
Internal ID
BDB043809
Molecular formula
C35H52N6O8
Molecular weight
684.835000
Exact mass
684.384663
XLogP
3.5499
TPSA
184.2100
HBA / HBD
9 / 5
Rotatable bonds
15
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
MUVJQZIFSBKHMD-VFFRCKCKSA-N
SMILES
CC(C)ON1C[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
BDBM50014062 (preferred) BDBM50014062 (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:BDBM50014062 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014062 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)ON1C[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/BDB043809/BDB043809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043809/BDB043809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043809/BDB043809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043809/BDB043809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043809/BDB043809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014062 IC50 1.4 nM Very high DOI: 10.1021/jm00168a009
PMID: 2187994 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014062 IC50 26 nM High DOI: 10.1021/jm00168a009
PMID: 2187994 		1