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CatD-IN-1

E3L045056
Internal ID: BDB045056
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045056/BDB045056.sdf
Basic Properties
Compound ID
E3L045056
Internal ID
BDB045056
Molecular formula
C18H18Cl2N4O5
Molecular weight
441.271000
Exact mass
440.065425
XLogP
3.3021
TPSA
126.5800
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
RJQYLENUFBYFRY-UHFFFAOYSA-N
SMILES
COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1OC
Aliases
BDBM50055922 (preferred) CatD-IN-1 (source_name) BDBM50055922 (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:BDBM50055922 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055922 Open - 10.1016/j.bmcl.2014.07.054 PMID: 25086681
PubChem CID118709822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CC(=O)NC(=N)NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045056/BDB045056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045056/BDB045056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045056/BDB045056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045056/BDB045056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045056/BDB045056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50055922 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2014.07.054
PMID: 25086681 		1