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BDBM655664

E3L032893
Internal ID: BDB032893
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032893/BDB032893.sdf
Basic Properties
Compound ID
E3L032893
Internal ID
BDB032893
Molecular formula
C12H11N5O3S
Molecular weight
305.319000
Exact mass
305.058260
XLogP
2.5446
TPSA
112.5500
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
VIEZJMYXTNMXKT-UHFFFAOYSA-N
SMILES
CNC(=O)Nc1ccccc1C(=O)Nc1ncc(N=O)s1
Aliases
BDBM655664 (preferred) 2-(methylcarbamoylamino)-N-(5-nitroso-1,3-thiazol-2-yl)benzamide (source_name) BDBM655664 (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:BDBM655664 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655664 Open - 10.7270/Q22N56JB
PubChem CID166872717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccccc1C(=O)Nc1ncc(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032893/BDB032893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032893/BDB032893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032893/BDB032893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032893/BDB032893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032893/BDB032893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655664 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1