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Terlakiren

E3L050965
Internal ID: BDB050965
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050965/BDB050965.sdf
Basic Properties
Compound ID
E3L050965
Internal ID
BDB050965
Molecular formula
C31H48N4O7S
Molecular weight
620.813000
Exact mass
620.324371
XLogP
2.2550
TPSA
146.3000
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 0.20000000 nM
4 activity record(s) imported
InChIKey
UZQBKCWYZBHBOW-YIPNQBBMSA-N
SMILES
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Aliases
BDBM50282993 (preferred) Terlakiren (source_name) BDBM50282993 (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:BDBM50282993 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282993 Open - 10.1016/S0960-894X(01)80553-9; 10.1021/jm00111a002 PMID: 2066966
PubChem CID64922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050965/BDB050965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050965/BDB050965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050965/BDB050965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050965/BDB050965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050965/BDB050965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282993 IC50 0.3 nM Very high DOI: 10.1016/S0960-894X(01)80553-9 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282993 IC50 0.5 nM Very high DOI: 10.1016/S0960-894X(01)80553-9 2 source records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282993 IC50 0.2 nM Very high DOI: 10.1021/jm00111a002
PMID: 2066966 		1