< Back to small molecule database

BDBM50022959

E3L044333
Internal ID: BDB044333
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044333/BDB044333.sdf
Basic Properties
Compound ID
E3L044333
Internal ID
BDB044333
Molecular formula
C37H58N6O6
Molecular weight
682.907000
Exact mass
682.441784
XLogP
4.3316
TPSA
174.5400
HBA / HBD
7 / 6
Rotatable bonds
18
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
FKORDSWCSCUNJR-YDPTYEFTSA-N
SMILES
CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022959 (preferred) BDBM50022959 (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:BDBM50022959 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022959 Open - 10.1021/jm00390a018 PMID: 3298652
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044333/BDB044333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044333/BDB044333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044333/BDB044333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044333/BDB044333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044333/BDB044333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022959 IC50 15 nM High DOI: 10.1021/jm00390a018
PMID: 3298652 		1