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BDBM655617

E3L032846
Internal ID: BDB032846
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032846/BDB032846.sdf
Basic Properties
Compound ID
E3L032846
Internal ID
BDB032846
Molecular formula
C16H16N4O6S
Molecular weight
392.393000
Exact mass
392.079055
XLogP
2.0705
TPSA
151.5300
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
NCEQLNZMACASDC-UHFFFAOYSA-N
SMILES
CCCNC(=O)c1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1CC(=O)O
Aliases
BDBM655617 (preferred) 2-[2-[(5-Nitro-1,3-thiazol-2-yl)carbamoyl]-6-(propylcarbamoyl)phenyl]acetic acid (source_name) BDBM655617 (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:BDBM655617 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655617 Open - 10.7270/Q22N56JB
PubChem CID171392570 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)c1CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032846/BDB032846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032846/BDB032846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032846/BDB032846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032846/BDB032846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032846/BDB032846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655617 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1