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BDBM50131691

E3L046373
Internal ID: BDB046373
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046373/BDB046373.sdf
Basic Properties
Compound ID
E3L046373
Internal ID
BDB046373
Molecular formula
C37H66N6O5
Molecular weight
674.972000
Exact mass
674.509469
XLogP
4.9417
TPSA
136.9900
HBA / HBD
9 / 3
Rotatable bonds
24
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
ZPQNZPPELZMNMV-BBXFGWPUSA-N
SMILES
CCN(CC)Cc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1
Aliases
BDBM50131691 (preferred) BDBM50131691 (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:BDBM50131691 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131691 Open - 10.1016/j.ejmech.2015.08.060 PMID: 26363506
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)Cc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046373/BDB046373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046373/BDB046373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046373/BDB046373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046373/BDB046373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046373/BDB046373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50131691 IC50 2.1 nM Very high DOI: 10.1016/j.ejmech.2015.08.060
PMID: 26363506 		1