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BDBM50004413

E3L043243
Internal ID: BDB043243
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043243/BDB043243.sdf
Basic Properties
Compound ID
E3L043243
Internal ID
BDB043243
Molecular formula
C38H52N10O5S
Molecular weight
760.966000
Exact mass
760.384286
XLogP
3.8056
TPSA
201.9300
HBA / HBD
11 / 5
Rotatable bonds
18
Heavy atoms / rings
54 / 5
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
KGWMEGUZQYGIBN-YRCZKMHPSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1
Aliases
BDBM50004413 (preferred) BDBM50004413 (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:BDBM50004413 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004413 Open - 10.1021/jm00093a009; 10.1021/jm00089a023 PMID: 1495010; 1597860
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043243/BDB043243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043243/BDB043243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043243/BDB043243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043243/BDB043243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043243/BDB043243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50004413 IC50 31 nM High DOI: 10.1021/jm00089a023
PMID: 1597860 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50004413 IC50 31 nM High DOI: 10.1021/jm00093a009
PMID: 1495010 		1