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BDBM50046775

E3L044875
Internal ID: BDB044875
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044875/BDB044875.sdf
Basic Properties
Compound ID
E3L044875
Internal ID
BDB044875
Molecular formula
C37H57N5O6S
Molecular weight
699.959000
Exact mass
699.402956
XLogP
3.4714
TPSA
153.1200
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
UDNLZERMUNITOB-PJRHAEEISA-N
SMILES
COc1ccc(C[C@H](NC(=O)C2CCN(C)CC2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Aliases
BDBM50046775 (preferred) BDBM50046775 (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:BDBM50046775 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046775 Open - 10.1021/jm00056a005 PMID: 8474101
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)C2CCN(C)CC2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044875/BDB044875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044875/BDB044875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044875/BDB044875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044875/BDB044875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044875/BDB044875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046775 IC50 170 nM Moderate DOI: 10.1021/jm00056a005
PMID: 8474101 		1