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BDBM50592259

E3L061994
Internal ID: BDB061994
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061994/BDB061994.sdf
Basic Properties
Compound ID
E3L061994
Internal ID
BDB061994
Molecular formula
C24H20N4O3
Molecular weight
412.449000
Exact mass
412.153541
XLogP
3.2019
TPSA
113.2300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 227.00000000 nM
1 activity record(s) imported
InChIKey
IPPGXRJXMXVNLN-MDWZMJQESA-N
SMILES
NC(=O)/C=C/c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
Aliases
BDBM50592259 (preferred) 2-[4-[[4-[(E)-3-amino-3-oxoprop-1-enyl]phenyl]methoxy]phenyl]indazole-7-carboxamide (source_name) BDBM50592259 (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:BDBM50592259 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50592259 Open - 10.7270/Q22F7SD8 PMID: 35643262
PubChem CID168295232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)/C=C/c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061994/BDB061994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061994/BDB061994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061994/BDB061994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061994/BDB061994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061994/BDB061994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50592259 IC50 227 nM Moderate DOI: 10.7270/Q22F7SD8
PMID: 35643262 		1