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BDBM655705

E3L032934
Internal ID: BDB032934
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032934/BDB032934.sdf
Basic Properties
Compound ID
E3L032934
Internal ID
BDB032934
Molecular formula
C20H19ClN4O2S
Molecular weight
414.918000
Exact mass
414.091725
XLogP
6.3257
TPSA
83.4500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
LKORKMGVNLYCOU-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2nc(Cl)c(N=O)s2)c(-c2ccccc2)c1
Aliases
BDBM655705 (preferred) 4-(butylamino)-N-(4-chloro-5-nitroso-1,3-thiazol-2-yl)-2-phenylbenzamide (source_name) BDBM655705 (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:BDBM655705 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655705 Open - 10.7270/Q22N56JB
PubChem CID166872977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)Nc2nc(Cl)c(N=O)s2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032934/BDB032934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032934/BDB032934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032934/BDB032934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032934/BDB032934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032934/BDB032934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655705 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1