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BDBM655708

E3L032937
Internal ID: BDB032937
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032937/BDB032937.sdf
Basic Properties
Compound ID
E3L032937
Internal ID
BDB032937
Molecular formula
C23H24N4O2S
Molecular weight
420.538000
Exact mass
420.161997
XLogP
6.5497
TPSA
83.4500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VVNMTHZKNCEYBC-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2nc(C3CC3)c(N=O)s2)c(-c2ccccc2)c1
Aliases
BDBM655708 (preferred) 4-(butylamino)-N-(4-cyclopropyl-5-nitroso-1,3-thiazol-2-yl)-2-phenylbenzamide (source_name) BDBM655708 (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:BDBM655708 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655708 Open - 10.7270/Q22N56JB
PubChem CID166872968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)Nc2nc(C3CC3)c(N=O)s2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032937/BDB032937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032937/BDB032937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032937/BDB032937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032937/BDB032937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032937/BDB032937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655708 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1