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BDBM655741

E3L032970
Internal ID: BDB032970
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032970/BDB032970.sdf
Basic Properties
Compound ID
E3L032970
Internal ID
BDB032970
Molecular formula
C17H13N3O3S
Molecular weight
339.376000
Exact mass
339.067762
XLogP
4.2790
TPSA
85.1300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
ZNNTVRZWBSAMPN-UHFFFAOYSA-N
SMILES
Cc1cc(-c2ccccc2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1
Aliases
BDBM655741 (preferred) 3-methyl-N-(5-nitrothiazol-2-yl)-[1,1'-biphenyl]-4-carboxamide (source_name) BDBM655741 (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:BDBM655741 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655741 Open - 10.7270/Q22N56JB
PubChem CID164161684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccccc2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032970/BDB032970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032970/BDB032970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032970/BDB032970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032970/BDB032970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032970/BDB032970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655741 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1