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BDBM50045692

E3L044868
Internal ID: BDB044868
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044868/BDB044868.sdf
Basic Properties
Compound ID
E3L044868
Internal ID
BDB044868
Molecular formula
C39H56N6O6S
Molecular weight
736.980000
Exact mass
736.398205
XLogP
3.1854
TPSA
200.3900
HBA / HBD
9 / 6
Rotatable bonds
18
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 0.31000000 nM
2 activity record(s) imported
InChIKey
HWDWKENICFREGU-ZEEYVEDHSA-N
SMILES
N[C@H]1CC[C@@H](S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
Aliases
BDBM50045692 (preferred) BDBM50045692 (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:BDBM50045692 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045692 Open - 10.1021/jm00071a009 PMID: 8410992
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@H]1CC[C@@H](S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044868/BDB044868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044868/BDB044868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044868/BDB044868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044868/BDB044868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044868/BDB044868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045692 IC50 0.31 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		2 source records