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BDBM50005320

E3L043275
Internal ID: BDB043275
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043275/BDB043275.sdf
Basic Properties
Compound ID
E3L043275
Internal ID
BDB043275
Molecular formula
C43H60N4O6
Molecular weight
728.975000
Exact mass
728.451286
XLogP
6.1896
TPSA
136.1200
HBA / HBD
6 / 3
Rotatable bonds
17
Heavy atoms / rings
53 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
MMNICBAGYUSAOP-LQWITFIISA-N
SMILES
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(C)C
Aliases
BDBM50005320 (preferred) BDBM50005320 (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:BDBM50005320 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005320 Open - 10.1021/jm00083a006 PMID: 1548675
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](N2C(=O)c3ccccc3C2=O)C1=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043275/BDB043275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043275/BDB043275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043275/BDB043275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043275/BDB043275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043275/BDB043275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005320 IC50 >20000 nM Low DOI: 10.1021/jm00083a006
PMID: 1548675 		1