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BDBM50005444

E3L043304
Internal ID: BDB043304
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043304/BDB043304.sdf
Basic Properties
Compound ID
E3L043304
Internal ID
BDB043304
Molecular formula
C33H50N4O7S3
Molecular weight
710.985000
Exact mass
710.284163
XLogP
3.2835
TPSA
157.3000
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
KWLQLHIFFCXIEX-JRTRUGKUSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)Sc1cccs1
Aliases
BDBM50005444 (preferred) N-[(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-(thiophen-2-ylsulfanyl)-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50005444 (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:BDBM50005444 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005444 Open - 10.1021/jm00084a008 PMID: 1552498
PubChem CID15659178 Open -
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(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)Sc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043304/BDB043304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043304/BDB043304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043304/BDB043304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043304/BDB043304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043304/BDB043304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005444 IC50 13 nM High DOI: 10.1021/jm00084a008
PMID: 1552498 		1