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Boc-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3

E3L044297
Internal ID: BDB044297
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044297/BDB044297.sdf
Basic Properties
Compound ID
E3L044297
Internal ID
BDB044297
Molecular formula
C49H72N8O10
Molecular weight
933.161000
Exact mass
932.537141
XLogP
3.1165
TPSA
256.4000
HBA / HBD
12 / 7
Rotatable bonds
25
Heavy atoms / rings
67 / 4
Activity summary
IC50 unknown 2500000.00000000 nM
1 activity record(s) imported
InChIKey
QOXABLLYGNDOCI-QWJCFYEBSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Aliases
BDBM50022904 (preferred) Boc-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3 (source_name) BDBM50022904 (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:BDBM50022904 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022904 Open - 10.1021/jm00398a029 PMID: 3279210
PubChem CID44373765 Open -
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)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044297/BDB044297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044297/BDB044297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044297/BDB044297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044297/BDB044297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044297/BDB044297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022904 IC50 2500000 nM Low DOI: 10.1021/jm00398a029
PMID: 3279210 		1