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BDBM50005436

E3L043296
Internal ID: BDB043296
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043296/BDB043296.sdf
Basic Properties
Compound ID
E3L043296
Internal ID
BDB043296
Molecular formula
C35H56N6O8S2
Molecular weight
753.001000
Exact mass
752.360105
XLogP
0.7804
TPSA
178.6400
HBA / HBD
10 / 5
Rotatable bonds
20
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
DORMUSOHCBZVOD-CNUSUHBYSA-N
SMILES
C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
Aliases
BDBM50005436 (preferred) BDBM50005436 (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:BDBM50005436 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005436 Open - 10.1021/jm00084a008 PMID: 1552498
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043296/BDB043296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043296/BDB043296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043296/BDB043296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043296/BDB043296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043296/BDB043296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005436 IC50 1.5 nM Very high DOI: 10.1021/jm00084a008
PMID: 1552498 		1