< Back to small molecule database

BDBM50003188

E3L043189
Internal ID: BDB043189
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043189/BDB043189.sdf
Basic Properties
Compound ID
E3L043189
Internal ID
BDB043189
Molecular formula
C35H54N4O9
Molecular weight
674.836000
Exact mass
674.389079
XLogP
2.6238
TPSA
172.6000
HBA / HBD
10 / 4
Rotatable bonds
9
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
QDBIHKYFJADMNR-HZTNGUQMSA-N
SMILES
CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Aliases
BDBM50003188 (preferred) BDBM50003188 (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:BDBM50003188 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003188 Open - 10.1021/jm00099a004 PMID: 1433190
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043189/BDB043189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043189/BDB043189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043189/BDB043189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043189/BDB043189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043189/BDB043189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003188 IC50 3.9 nM Very high DOI: 10.1021/jm00099a004
PMID: 1433190 		2 source records