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BDBM167426

E3L007307
Internal ID: BDB007307
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007307/BDB007307.sdf
Basic Properties
Compound ID
E3L007307
Internal ID
BDB007307
Molecular formula
C18H20N4O2S
Molecular weight
356.451000
Exact mass
356.130697
XLogP
2.3271
TPSA
84.1200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
OLJDWQJXPVXMDC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]n(C3CCN(Cc4cccs4)CC3)c(=O)c12
Aliases
BDBM167426 (preferred) 3-oxo-2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-indazole-4-carboxamide (source_name) BDBM167426 (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:BDBM167426 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167426 Open - 10.7270/Q2WM1C52
PubChem CID71239785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]n(C3CCN(Cc4cccs4)CC3)c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007307/BDB007307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007307/BDB007307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007307/BDB007307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007307/BDB007307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007307/BDB007307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167426 IC50 70 nM High DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167426 Kd 22 nM High DOI: 10.7270/Q2WM1C52 1