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BDBM50014123

E3L043844
Internal ID: BDB043844
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043844/BDB043844.sdf
Basic Properties
Compound ID
E3L043844
Internal ID
BDB043844
Molecular formula
C45H56N8O5
Molecular weight
788.994000
Exact mass
788.437367
XLogP
4.3713
TPSA
194.3100
HBA / HBD
7 / 7
Rotatable bonds
18
Heavy atoms / rings
58 / 6
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
HEXMOKQFTWXZEC-GBFSBFEXSA-N
SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
Aliases
BDBM50014123 (preferred) BDBM50014123 (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:BDBM50014123 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014123 Open - 10.1021/jm00171a033 PMID: 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043844/BDB043844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043844/BDB043844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043844/BDB043844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043844/BDB043844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043844/BDB043844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014123 IC50 1900 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1