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BDBM655734

E3L032963
Internal ID: BDB032963
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032963/BDB032963.sdf
Basic Properties
Compound ID
E3L032963
Internal ID
BDB032963
Molecular formula
C16H17N5O5S
Molecular weight
391.409000
Exact mass
391.095040
XLogP
2.4018
TPSA
143.3300
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
REAXNPWKGNHYFY-UHFFFAOYSA-N
SMILES
CCCNC(=O)c1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1NC(C)=O
Aliases
BDBM655734 (preferred) 2-acetamido-N1-(5-nitrothiazol-2-yl)-N3-propylisophthalamide (source_name) BDBM655734 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM655734 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655734 Open - 10.7270/Q22N56JB
PubChem CID167361817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(=O)c1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1NC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032963/BDB032963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032963/BDB032963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032963/BDB032963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032963/BDB032963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032963/BDB032963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655734 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1