< Back to small molecule database

BDBM50023083

E3L044432
Internal ID: BDB044432
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044432/BDB044432.sdf
Basic Properties
Compound ID
E3L044432
Internal ID
BDB044432
Molecular formula
C40H56F2N8O7
Molecular weight
798.933000
Exact mass
798.424003
XLogP
3.3424
TPSA
216.5300
HBA / HBD
9 / 7
Rotatable bonds
20
Heavy atoms / rings
57 / 3
Activity summary
IC50 unknown 730.00000000 nM
1 activity record(s) imported
InChIKey
CPUSLIQWJPPCAC-YXKTVTGNSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50023083 (preferred) BDBM50023083 (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:BDBM50023083 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023083 Open - 10.1021/jm00393a026 PMID: 3309315
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)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044432/BDB044432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044432/BDB044432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044432/BDB044432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044432/BDB044432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044432/BDB044432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023083 IC50 730 nM Moderate DOI: 10.1021/jm00393a026
PMID: 3309315 		1