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BDBM655749

E3L032978
Internal ID: BDB032978
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032978/BDB032978.sdf
Basic Properties
Compound ID
E3L032978
Internal ID
BDB032978
Molecular formula
C14H16N4O3S
Molecular weight
320.374000
Exact mass
320.094311
XLogP
3.4323
TPSA
97.1600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OPNSDFVNIUEHCW-UHFFFAOYSA-N
SMILES
Cc1cc(NC(C)C)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655749 (preferred) 4-(isopropylamino)-2-methyl-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655749 (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:BDBM655749 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655749 Open - 10.7270/Q22N56JB
PubChem CID167361949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(C)C)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032978/BDB032978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032978/BDB032978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032978/BDB032978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032978/BDB032978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032978/BDB032978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655749 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1