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BDBM655773

E3L033002
Internal ID: BDB033002
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB033002/BDB033002.sdf
Basic Properties
Compound ID
E3L033002
Internal ID
BDB033002
Molecular formula
C21H29N5O7S
Molecular weight
495.558000
Exact mass
495.178769
XLogP
2.3392
TPSA
167.9400
HBA / HBD
10 / 3
Rotatable bonds
16
Heavy atoms / rings
34 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
IULLNUONTNMOPE-UHFFFAOYSA-N
SMILES
Cc1nc(NC(=O)c2ccccc2NC(=O)CCOCCOCCCOCCN)sc1[N+](=O)[O-]
Aliases
BDBM655773 (preferred) 2-(3-(2-(3-(2-aminoethoxy)prop-oxy)ethoxy)propan-amido)-N-(4-methyl-5-nitrothiazol-2-yl)benzamide (source_name) BDBM655773 (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:BDBM655773 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655773 Open - 10.7270/Q22N56JB
PubChem CID167361542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NC(=O)c2ccccc2NC(=O)CCOCCOCCCOCCN)sc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033002/BDB033002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033002/BDB033002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033002/BDB033002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033002/BDB033002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033002/BDB033002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655773 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1