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BDBM50645123

E3L065007
Internal ID: BDB065007
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065007/BDB065007.sdf
Basic Properties
Compound ID
E3L065007
Internal ID
BDB065007
Molecular formula
C29H25FN4O4S2
Molecular weight
576.675000
Exact mass
576.130126
XLogP
6.5016
TPSA
110.2800
HBA / HBD
9 / 2
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 2280.00000000 nM
1 activity record(s) imported
InChIKey
QCHBLXXRYMQQPH-JLPGSUDCSA-N
SMILES
CCOC(=O)c1ccc(NC(=O)CS/C(=C\C(=O)c2sc(Nc3ccccn3)nc2C)c2ccccc2F)cc1
Aliases
BDBM50645123 (preferred) ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate (source_name) BDBM50645123 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50645123 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645123 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID177377069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(NC(=O)CS/C(=C\C(=O)c2sc(Nc3ccccn3)nc2C)c2ccccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065007/BDB065007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065007/BDB065007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065007/BDB065007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065007/BDB065007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065007/BDB065007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645123 IC50 2280 nM Low DOI: 10.7270/Q2QC086X
PMID: 38838546 		1