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BDBM50027360

E3L044574
Internal ID: BDB044574
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044574/BDB044574.sdf
Basic Properties
Compound ID
E3L044574
Internal ID
BDB044574
Molecular formula
C40H75N9O10
Molecular weight
842.093000
Exact mass
841.563690
XLogP
0.2153
TPSA
314.2600
HBA / HBD
10 / 12
Rotatable bonds
28
Heavy atoms / rings
59 / 0
Activity summary
Ki unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
AZCMMOULBWVNBF-ZYILYJJOSA-N
SMILES
CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C
Aliases
BDBM50027360 (preferred) BDBM50027360 (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:BDBM50027360 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027360 Open - 10.1021/jm00136a001 PMID: 6267277
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044574/BDB044574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044574/BDB044574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044574/BDB044574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044574/BDB044574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044574/BDB044574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027360 Ki 100 nM High DOI: 10.1021/jm00136a001
PMID: 6267277 		1