< Back to small molecule database

BDBM50045688

E3L044864
Internal ID: BDB044864
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044864/BDB044864.sdf
Basic Properties
Compound ID
E3L044864
Internal ID
BDB044864
Molecular formula
C40H56N6O7
Molecular weight
732.923000
Exact mass
732.421048
XLogP
3.4928
TPSA
195.6300
HBA / HBD
9 / 6
Rotatable bonds
22
Heavy atoms / rings
53 / 4
Activity summary
IC50 unknown 0.69000000 nM
2 activity record(s) imported
InChIKey
OBDCVYACZSZHHK-XGFVCYCPSA-N
SMILES
CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
Aliases
BDBM50045688 (preferred) BDBM50045688 (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:BDBM50045688 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045688 Open - 10.1021/jm00071a009 PMID: 8410992
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044864/BDB044864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044864/BDB044864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044864/BDB044864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044864/BDB044864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044864/BDB044864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045688 IC50 0.69 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045688 IC50 0.75 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		1