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BDBM655751

E3L032980
Internal ID: BDB032980
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032980/BDB032980.sdf
Basic Properties
Compound ID
E3L032980
Internal ID
BDB032980
Molecular formula
C16H19N5O3S
Molecular weight
361.427000
Exact mass
361.120860
XLogP
2.3638
TPSA
91.6100
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IWWBYAWZTAYNRC-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655751 (preferred) 2-methyl-4-(4-methylpiperazin-1-yl)-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655751 (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:BDBM655751 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655751 Open - 10.7270/Q22N56JB
PubChem CID167361871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032980/BDB032980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032980/BDB032980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032980/BDB032980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032980/BDB032980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032980/BDB032980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655751 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1