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BDBM50330357

E3L052891
Internal ID: BDB052891
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052891/BDB052891.sdf
Basic Properties
Compound ID
E3L052891
Internal ID
BDB052891
Molecular formula
C35H55N7O6
Molecular weight
669.868000
Exact mass
669.421382
XLogP
3.1510
TPSA
175.5700
HBA / HBD
8 / 6
Rotatable bonds
11
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
XASQIRCTBNBYRV-RLAGABBFSA-N
SMILES
CCCCNC(=O)[C@@H](NC[C@@H]1CCCCOc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C
Aliases
BDBM50330357 (preferred) BDBM50330357 (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:BDBM50330357 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330357 Open - 10.1021/jm901885s PMID: 20731374
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](NC[C@@H]1CCCCOc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052891/BDB052891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052891/BDB052891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052891/BDB052891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052891/BDB052891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052891/BDB052891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330357 IC50 20 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1