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Phpfhffvyk

E3L044298
Internal ID: BDB044298
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044298/BDB044298.sdf
Basic Properties
Compound ID
E3L044298
Internal ID
BDB044298
Molecular formula
C69H87N15O12
Molecular weight
1318.548000
Exact mass
1317.665863
XLogP
1.0854
TPSA
406.0500
HBA / HBD
15 / 14
Rotatable bonds
35
Heavy atoms / rings
96 / 8
Activity summary
Ki unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
AIRMFERKNRDUKD-PVGXKDMPSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
Aliases
BDBM50022905 (preferred) Phpfhffvyk (source_name) BDBM50022905 (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:BDBM50022905 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022905 Open - 10.1021/jm00136a001 PMID: 6267277
PubChem CID25077620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044298/BDB044298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044298/BDB044298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044298/BDB044298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044298/BDB044298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044298/BDB044298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022905 Ki 2000 nM Low DOI: 10.1021/jm00136a001
PMID: 6267277 		1