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BDBM50003195

E3L043196
Internal ID: BDB043196
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043196/BDB043196.sdf
Basic Properties
Compound ID
E3L043196
Internal ID
BDB043196
Molecular formula
C41H63N5O11
Molecular weight
801.979000
Exact mass
801.452408
XLogP
2.1483
TPSA
210.9300
HBA / HBD
12 / 5
Rotatable bonds
13
Heavy atoms / rings
57 / 4
Activity summary
IC50 unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
KKVGOVAVZNEJIG-LBLUXMPTSA-N
SMILES
CC(C)(C)CC(=O)NCCOC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50003195 (preferred) BDBM50003195 (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:BDBM50003195 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003195 Open - 10.1021/jm00099a004 PMID: 1433190
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CC(=O)NCCOC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043196/BDB043196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043196/BDB043196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043196/BDB043196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043196/BDB043196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043196/BDB043196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003195 IC50 0.23 nM Very high DOI: 10.1021/jm00099a004
PMID: 1433190 		1