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Kri 1177

E3L044163
Internal ID: BDB044163
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044163/BDB044163.sdf
Basic Properties
Compound ID
E3L044163
Internal ID
BDB044163
Molecular formula
C37H45N5O6
Molecular weight
655.796000
Exact mass
655.336984
XLogP
3.2629
TPSA
162.5100
HBA / HBD
7 / 5
Rotatable bonds
17
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 21.00000000 nM
4 activity record(s) imported
InChIKey
UQUFRFSCUYVXBM-UHFFFAOYSA-N
SMILES
COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
Aliases
BDBM50022526 (preferred) Kri 1177 (source_name) BDBM50022526 (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:BDBM50022526 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022526 Open - 10.1021/jm00399a001 PMID: 3127587
PubChem CID147073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044163/BDB044163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044163/BDB044163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044163/BDB044163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044163/BDB044163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044163/BDB044163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022526 IC50 78 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022526 IC50 21 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022526 IC50 90 nM High DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022526 IC50 >100000 nM Low DOI: 10.1021/jm00399a001
PMID: 3127587 		1