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BDBM50406402

E3L055242
Internal ID: BDB055242
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055242/BDB055242.sdf
Basic Properties
Compound ID
E3L055242
Internal ID
BDB055242
Molecular formula
C35H55N7O6
Molecular weight
669.868000
Exact mass
669.421382
XLogP
1.7547
TPSA
208.4000
HBA / HBD
7 / 7
Rotatable bonds
20
Heavy atoms / rings
48 / 2
Activity summary
Kd unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
AMNCUVOPDCWOMA-FKVQNEAASA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O
Aliases
BDBM50406402 (preferred) BDBM50406402 (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:BDBM50406402 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406402 Open - 10.1021/jm00170a006 PMID: 2197411
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055242/BDB055242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055242/BDB055242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055242/BDB055242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055242/BDB055242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055242/BDB055242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406402 Kd 370 nM Moderate DOI: 10.1021/jm00170a006
PMID: 2197411 		1