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BDBM50549413

E3L060375
Internal ID: BDB060375
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060375/BDB060375.sdf
Basic Properties
Compound ID
E3L060375
Internal ID
BDB060375
Molecular formula
C15H10FN3O3
Molecular weight
299.261000
Exact mass
299.070619
XLogP
1.5461
TPSA
91.3900
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
VOHZUJVLBHHRQQ-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)C2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1=O
Aliases
BDBM50549413 (preferred) BDBM50549413 (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:BDBM50549413 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549413 Open - 10.1021/acs.jmedchem.0c01346 PMID: 33264017
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)C2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060375/BDB060375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060375/BDB060375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060375/BDB060375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060375/BDB060375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060375/BDB060375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549413 IC50 13 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549413 EC50 76 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1