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E-7016

E3L004364
Internal ID: BDB004364
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004364/BDB004364.sdf
Basic Properties
Compound ID
E3L004364
Internal ID
BDB004364
Molecular formula
C20H19N3O3
Molecular weight
349.390000
Exact mass
349.142641
XLogP
2.6525
TPSA
78.4500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 40.00000000 nM
3 activity record(s) imported
InChIKey
HAVFFEMDLROBGI-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2
Aliases
BDBM97563 (preferred) E-7016 (source_name) BDBM97563 (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:BDBM97563 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97563 Open - 10.7270/Q28D01JT; 10.7270/Q2DJ5D89; 10.1039/d3md00751k PMID: 27416328; 38516606
PubChem CID11660296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004364/BDB004364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004364/BDB004364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004364/BDB004364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004364/BDB004364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004364/BDB004364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97563 IC50 3000 nM Low DOI: 10.1039/d3md00751k
PMID: 38516606 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97563 IC50 40 nM High DOI: 10.7270/Q2DJ5D89 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97563 Ki 50 nM High DOI: 10.7270/Q28D01JT
PMID: 27416328 		1