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Boc-Trp(CHO)-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3

E3L044294
Internal ID: BDB044294
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044294/BDB044294.sdf
Basic Properties
Compound ID
E3L044294
Internal ID
BDB044294
Molecular formula
C61H82N10O12
Molecular weight
1147.385000
Exact mass
1146.611368
XLogP
3.8370
TPSA
307.5000
HBA / HBD
14 / 8
Rotatable bonds
30
Heavy atoms / rings
83 / 6
Activity summary
IC50 unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
AFCJNXJVXCTGJT-WXTPBQLRSA-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)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Aliases
BDBM50022901 (preferred) Boc-Trp(CHO)-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3 (source_name) BDBM50022901 (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:BDBM50022901 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022901 Open - 10.1021/jm00398a029 PMID: 3279210
PubChem CID44373977 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)[C@H](Cc1cn(C=O)c2ccccc12)NC(=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/BDB044294/BDB044294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044294/BDB044294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044294/BDB044294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044294/BDB044294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044294/BDB044294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022901 IC50 1000000 nM Low DOI: 10.1021/jm00398a029
PMID: 3279210 		1