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BDBM50267295

E3L050420
Internal ID: BDB050420
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050420/BDB050420.sdf
Basic Properties
Compound ID
E3L050420
Internal ID
BDB050420
Molecular formula
C49H65N7O7
Molecular weight
864.101000
Exact mass
863.494547
XLogP
6.0000
TPSA
186.3200
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
63 / 5
Activity summary
Ki > 20000.00000000 nM
1 activity record(s) imported
InChIKey
NMNZCBCNNBOZGJ-MTXKAQRHSA-N
SMILES
COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
Aliases
BDBM50267295 (preferred) BDBM50267295 (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:BDBM50267295 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267295 Open - 10.1021/jm900044w PMID: 19323562
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050420/BDB050420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050420/BDB050420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050420/BDB050420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050420/BDB050420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050420/BDB050420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50267295 Ki >20000 nM Low DOI: 10.1021/jm900044w
PMID: 19323562 		1