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BDBM50333949

E3L052952
Internal ID: BDB052952
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052952/BDB052952.sdf
Basic Properties
Compound ID
E3L052952
Internal ID
BDB052952
Molecular formula
C35H52N4O8S
Molecular weight
688.888000
Exact mass
688.350586
XLogP
3.4041
TPSA
163.3700
HBA / HBD
8 / 4
Rotatable bonds
13
Heavy atoms / rings
48 / 3
Activity summary
Ki unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
FUEBVLZNNDKTAY-IPDPXPSLSA-N
SMILES
COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2
Aliases
BDBM50333949 (preferred) BDBM50333949 (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:BDBM50333949 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333949 Open - 10.1016/j.bmcl.2010.10.140 PMID: 21112780
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C(C)C)COCc2cccc1c2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052952/BDB052952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052952/BDB052952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052952/BDB052952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052952/BDB052952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052952/BDB052952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50333949 Ki 450 nM Moderate DOI: 10.1016/j.bmcl.2010.10.140
PMID: 21112780 		1