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BDBM50008120

E3L043480
Internal ID: BDB043480
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043480/BDB043480.sdf
Basic Properties
Compound ID
E3L043480
Internal ID
BDB043480
Molecular formula
C43H58F2N8O10S2
Molecular weight
949.113000
Exact mass
948.368538
XLogP
2.7268
TPSA
229.8600
HBA / HBD
13 / 6
Rotatable bonds
21
Heavy atoms / rings
65 / 6
Activity summary
IC50 unknown 164.00000000 nM
1 activity record(s) imported
InChIKey
ZDLVIZHUELHGBX-MOENERJOSA-N
SMILES
O=C(Nc1nc([C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(O)C(F)(F)C(=O)NCCN2CCOCC2)cs1)OCc1ccccc1
Aliases
BDBM50008120 (preferred) BDBM50008120 (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:BDBM50008120 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008120 Open - 10.1021/jm00079a001 PMID: 1732531
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc([C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(O)C(F)(F)C(=O)NCCN2CCOCC2)cs1)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043480/BDB043480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043480/BDB043480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043480/BDB043480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043480/BDB043480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043480/BDB043480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008120 IC50 164 nM Moderate DOI: 10.1021/jm00079a001
PMID: 1732531 		1