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1-[3-(2,3-Dioxoindol-1-yl)propyl]indazole-3-carboxamide

E3L044044
Internal ID: BDB044044
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044044/BDB044044.sdf
Basic Properties
Compound ID
E3L044044
Internal ID
BDB044044
Molecular formula
C19H16N4O3
Molecular weight
348.362000
Exact mass
348.122240
XLogP
1.7548
TPSA
98.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
HBBPSNQKRMZELJ-UHFFFAOYSA-N
SMILES
NC(=O)c1nn(CCCN2C(=O)C(=O)c3ccccc32)c2ccccc12
Aliases
BDBM50020616 (preferred) 1-[3-(2,3-Dioxoindol-1-yl)propyl]indazole-3-carboxamide (source_name) BDBM50020616 (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:BDBM50020616 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020616 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID57333526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1nn(CCCN2C(=O)C(=O)c3ccccc32)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044044/BDB044044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044044/BDB044044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044044/BDB044044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044044/BDB044044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044044/BDB044044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020616 IC50 6800 nM Low DOI: 10.1021/jm5002502
PMID: 24922587 		1