< Back to small molecule database

BDBM50046795

E3L044895
Internal ID: BDB044895
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044895/BDB044895.sdf
Basic Properties
Compound ID
E3L044895
Internal ID
BDB044895
Molecular formula
C39H62N6O5S
Molecular weight
727.029000
Exact mass
726.450240
XLogP
3.3483
TPSA
138.3400
HBA / HBD
9 / 4
Rotatable bonds
19
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 8.50000000 nM
1 activity record(s) imported
InChIKey
KTDCZDMACFVQCY-ZHODSEKVSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCN(C)CC1)Cc1ccccc1
Aliases
BDBM50046795 (preferred) BDBM50046795 (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:BDBM50046795 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046795 Open - 10.1021/jm00056a006 PMID: 8474102
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCN(C)CC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044895/BDB044895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044895/BDB044895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044895/BDB044895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044895/BDB044895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044895/BDB044895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046795 IC50 8.5 nM Very high DOI: 10.1021/jm00056a006
PMID: 8474102 		1