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BDBM50289717

E3L051126
Internal ID: BDB051126
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051126/BDB051126.sdf
Basic Properties
Compound ID
E3L051126
Internal ID
BDB051126
Molecular formula
C29H40N4O4S
Molecular weight
540.730000
Exact mass
540.277027
XLogP
4.1886
TPSA
127.3400
HBA / HBD
6 / 5
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 8200.00000000 nM
1 activity record(s) imported
InChIKey
QIPWQPZITPSCPA-QORCZRPOSA-N
SMILES
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2s1
Aliases
BDBM50289717 (preferred) N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (source_name) BDBM50289717 (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:BDBM50289717 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50289717 Open - 10.1016/S0960-894X(97)00323-5
PubChem CID44298379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051126/BDB051126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051126/BDB051126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051126/BDB051126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051126/BDB051126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051126/BDB051126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50289717 IC50 8200 nM Low DOI: 10.1016/S0960-894X(97)00323-5 1