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BDBM655730

E3L032959
Internal ID: BDB032959
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032959/BDB032959.sdf
Basic Properties
Compound ID
E3L032959
Internal ID
BDB032959
Molecular formula
C16H20N4OS
Molecular weight
316.430000
Exact mass
316.135782
XLogP
2.1074
TPSA
66.9100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
BVXRZMQSHHKISG-UHFFFAOYSA-N
SMILES
CCc1nnc(CNC(=O)c2ccccc2C2CCNC2)s1
Aliases
BDBM655730 (preferred) N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-pyrrolidinyl)benzamide (source_name) BDBM655730 (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:BDBM655730 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655730 Open - 10.7270/Q22N56JB
PubChem CID56909338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nnc(CNC(=O)c2ccccc2C2CCNC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032959/BDB032959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032959/BDB032959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032959/BDB032959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032959/BDB032959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032959/BDB032959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655730 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1