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BDBM50139111

E3L046549
Internal ID: BDB046549
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046549/BDB046549.sdf
Basic Properties
Compound ID
E3L046549
Internal ID
BDB046549
Molecular formula
C28H43N3O8
Molecular weight
549.665000
Exact mass
549.305015
XLogP
1.7237
TPSA
182.1300
HBA / HBD
6 / 6
Rotatable bonds
18
Heavy atoms / rings
39 / 1
Activity summary
Ki unknown 73600.00000000 nM
1 activity record(s) imported
InChIKey
XXRGSFKBMOSNFU-LDVJMBRRSA-N
SMILES
CC(C)CNC(=O)[C@H](CCC(=O)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O
Aliases
BDBM50139111 (preferred) (4R,6S,7S)-7-[(S)-3-Carboxy-3-(3-methyl-butyrylamino)-propionylamino]-6-hydroxy-4-isobutylcarbamoyl-8-phenyl-octanoic acid (source_name) BDBM50139111 (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:BDBM50139111 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50139111 Open - 10.1016/j.bmcl.2003.11.061 PMID: 14741251
PubChem CID11757267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CNC(=O)[C@H](CCC(=O)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046549/BDB046549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046549/BDB046549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046549/BDB046549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046549/BDB046549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046549/BDB046549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50139111 Ki 73600 nM Low DOI: 10.1016/j.bmcl.2003.11.061
PMID: 14741251 		1