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BDBM50009915

E3L043624
Internal ID: BDB043624
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043624/BDB043624.sdf
Basic Properties
Compound ID
E3L043624
Internal ID
BDB043624
Molecular formula
C48H59N5O6
Molecular weight
802.029000
Exact mass
801.446535
XLogP
4.8011
TPSA
163.0900
HBA / HBD
7 / 5
Rotatable bonds
18
Heavy atoms / rings
59 / 6
Activity summary
IC50 unknown 8.70000000 nM
1 activity record(s) imported
InChIKey
YHWBUOKQPGXDCB-BNRLSTEOSA-N
SMILES
NCCC1CN(C(=O)C[C@H](O)C(CC2CCCCC2)NC(=O)C(CC#CCNC=O)NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCO1
Aliases
BDBM50009915 (preferred) BDBM50009915 (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:BDBM50009915 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009915 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCC1CN(C(=O)C[C@H](O)C(CC2CCCCC2)NC(=O)C(CC#CCNC=O)NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043624/BDB043624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043624/BDB043624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043624/BDB043624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043624/BDB043624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043624/BDB043624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009915 IC50 8.7 nM Very high DOI: 10.1021/jm00108a004
PMID: 1901910 		1