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BDBM50036996

E3L044713
Internal ID: BDB044713
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044713/BDB044713.sdf
Basic Properties
Compound ID
E3L044713
Internal ID
BDB044713
Molecular formula
C41H69N9O6
Molecular weight
784.060000
Exact mass
783.537081
XLogP
3.7646
TPSA
208.8500
HBA / HBD
11 / 7
Rotatable bonds
24
Heavy atoms / rings
56 / 4
Activity summary
IC50 unknown 6.10000000 nM
1 activity record(s) imported
InChIKey
YVALVXNTVVYYCT-XYPUQJIVSA-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)NCCNc1nnc(N)[nH]1)C(C)C
Aliases
BDBM50036996 (preferred) BDBM50036996 (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:BDBM50036996 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50036996 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)NCCNc1nnc(N)[nH]1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044713/BDB044713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044713/BDB044713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044713/BDB044713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044713/BDB044713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044713/BDB044713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036996 IC50 6.1 nM Very high DOI: 10.1021/jm00045a003
PMID: 7932521 		1