< Back to small molecule database

BDBM50037005

E3L044722
Internal ID: BDB044722
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044722/BDB044722.sdf
Basic Properties
Compound ID
E3L044722
Internal ID
BDB044722
Molecular formula
C47H73N5O8
Molecular weight
836.128000
Exact mass
835.545914
XLogP
5.8786
TPSA
167.5600
HBA / HBD
9 / 5
Rotatable bonds
25
Heavy atoms / rings
60 / 4
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
OFMANDJHEIQOSA-ZSDKEGLESA-N
SMILES
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNC(=O)OCc1ccccc1)C(C)C
Aliases
BDBM50037005 (preferred) BDBM50037005 (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:BDBM50037005 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50037005 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](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNC(=O)OCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044722/BDB044722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044722/BDB044722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044722/BDB044722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044722/BDB044722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044722/BDB044722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50037005 IC50 17 nM High DOI: 10.1021/jm00045a003
PMID: 7932521 		1