< Back to small molecule database

BDBM50017809

E3L043975
Internal ID: BDB043975
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043975/BDB043975.sdf
Basic Properties
Compound ID
E3L043975
Internal ID
BDB043975
Molecular formula
C42H57N10O9P
Molecular weight
876.953000
Exact mass
876.404760
XLogP
2.2003
TPSA
292.4800
HBA / HBD
10 / 9
Rotatable bonds
24
Heavy atoms / rings
62 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
HFGCVYJCRRYMPB-RFFWBUNISA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
Aliases
BDBM50017809 (preferred) BDBM50017809 (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:BDBM50017809 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017809 Open - 10.1021/jm00127a041 PMID: 2661820
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043975/BDB043975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043975/BDB043975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043975/BDB043975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043975/BDB043975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043975/BDB043975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017809 IC50 >30000 nM Low DOI: 10.1021/jm00127a041
PMID: 2661820 		1