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BDBM50629240

E3L064172
Internal ID: BDB064172
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB064172/BDB064172.sdf
Basic Properties
Compound ID
E3L064172
Internal ID
BDB064172
Molecular formula
C25H40N4O6S
Molecular weight
524.684000
Exact mass
524.266856
XLogP
2.7743
TPSA
126.1900
HBA / HBD
10 / 3
Rotatable bonds
20
Heavy atoms / rings
36 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
SGMCCVJYWUQKAO-UHFFFAOYSA-N
SMILES
Cc1cc(NCCOCCOCCOCCOCCOCCN)ccc1C(=O)Nc1nc(C)c(C)s1
Aliases
BDBM50629240 (preferred) 4-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbenzamide (source_name) BDBM50629240 (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:BDBM50629240 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629240 Open - 10.1021/acs.jmedchem.3c01209 PMID: 37738232
PubChem CID169689738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NCCOCCOCCOCCOCCOCCN)ccc1C(=O)Nc1nc(C)c(C)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064172/BDB064172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064172/BDB064172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064172/BDB064172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064172/BDB064172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064172/BDB064172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50629240 Kd <20000 nM Uncertain DOI: 10.1021/acs.jmedchem.3c01209
PMID: 37738232 		1