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BDBM50501848

E3L058028
Internal ID: BDB058028
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058028/BDB058028.sdf
Basic Properties
Compound ID
E3L058028
Internal ID
BDB058028
Molecular formula
C25H23N5O4
Molecular weight
457.490000
Exact mass
457.175004
XLogP
2.7726
TPSA
120.4100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 42.00000000 nM
2 activity record(s) imported
InChIKey
IADDRMVOCUHETH-UNOMPAQXSA-N
SMILES
CC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
Aliases
BDBM50501848 (preferred) (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (source_name) BDBM50501848 (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:BDBM50501848 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501848 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155510989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058028/BDB058028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058028/BDB058028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058028/BDB058028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058028/BDB058028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058028/BDB058028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501848 IC50 42 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records