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BDBM50036973

E3L044690
Internal ID: BDB044690
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044690/BDB044690.sdf
Basic Properties
Compound ID
E3L044690
Internal ID
BDB044690
Molecular formula
C43H73N5O7
Molecular weight
772.085000
Exact mass
771.551000
XLogP
4.2844
TPSA
141.7000
HBA / HBD
9 / 4
Rotatable bonds
23
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 3.90000000 nM
3 activity record(s) imported
InChIKey
YCNOPQUENLJLNF-HECCNADXSA-N
SMILES
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C
Aliases
BDBM50036973 (preferred) BDBM50036973 (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:BDBM50036973 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50036973 Open - 10.1021/jm00045a003 PMID: 7932521
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044690/BDB044690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044690/BDB044690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044690/BDB044690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044690/BDB044690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044690/BDB044690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036973 IC50 3.9 nM Very high DOI: 10.1021/jm00045a003
PMID: 7932521 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036973 IC50 14 nM High DOI: 10.1021/jm00045a003
PMID: 7932521 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036973 IC50 170 nM Moderate DOI: 10.1021/jm00045a003
PMID: 7932521 		1