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BDBM50367708

E3L054236
Internal ID: BDB054236
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054236/BDB054236.sdf
Basic Properties
Compound ID
E3L054236
Internal ID
BDB054236
Molecular formula
C49H70N6O7
Molecular weight
855.134000
Exact mass
854.530599
XLogP
6.4818
TPSA
179.0600
HBA / HBD
8 / 5
Rotatable bonds
24
Heavy atoms / rings
62 / 4
Activity summary
IC50 unknown 6.50000000 nM
2 activity record(s) imported
InChIKey
QMXKHSWHJCCJOX-BGKFPNIYSA-N
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C)N1CCC(Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
Aliases
BDBM50367708 (preferred) BDBM50367708 (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:BDBM50367708 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367708 Open - 10.1021/jm00402a021 PMID: 3290485
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C)N1CCC(Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054236/BDB054236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054236/BDB054236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054236/BDB054236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054236/BDB054236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054236/BDB054236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367708 IC50 6.5 nM Very high DOI: 10.1021/jm00402a021
PMID: 3290485 		2 source records