< Back to small molecule database

BDBM50037016

E3L044733
Internal ID: BDB044733
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044733/BDB044733.sdf
Basic Properties
Compound ID
E3L044733
Internal ID
BDB044733
Molecular formula
C45H76N4O8
Molecular weight
801.123000
Exact mass
800.566315
XLogP
5.4916
TPSA
138.9000
HBA / HBD
9 / 3
Rotatable bonds
25
Heavy atoms / rings
57 / 4
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
ASNOOBOOHNUFKP-FDXDWZSASA-N
SMILES
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCCN1CCOCC1)C(C)C
Aliases
BDBM50037016 (preferred) BDBM50037016 (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:BDBM50037016 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50037016 Open - 10.1021/jm00045a003 PMID: 7932521
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCCN1CCOCC1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044733/BDB044733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044733/BDB044733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044733/BDB044733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044733/BDB044733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044733/BDB044733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50037016 IC50 3.3 nM Very high DOI: 10.1021/jm00045a003
PMID: 7932521 		1