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BDBM50014076

E3L043816
Internal ID: BDB043816
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043816/BDB043816.sdf
Basic Properties
Compound ID
E3L043816
Internal ID
BDB043816
Molecular formula
C43H67N7O13
Molecular weight
890.045000
Exact mass
889.479685
XLogP
1.7503
TPSA
233.6000
HBA / HBD
14 / 5
Rotatable bonds
27
Heavy atoms / rings
63 / 5
Activity summary
IC50 unknown 8.50000000 nM
2 activity record(s) imported
InChIKey
JCZSKVIIDNNKIA-MICZZVCOSA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)OC1=O
Aliases
BDBM50014076 (preferred) BDBM50014076 (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:BDBM50014076 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014076 Open - 10.1021/jm00169a024 PMID: 2194033
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](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOCCOC)[C@H](OCOCCOC)C2)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043816/BDB043816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043816/BDB043816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043816/BDB043816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043816/BDB043816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043816/BDB043816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014076 IC50 8.5 nM Very high DOI: 10.1021/jm00169a024
PMID: 2194033 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014076 IC50 26 nM High DOI: 10.1021/jm00169a024
PMID: 2194033 		1