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2x-121

E3L006078
Internal ID: BDB006078
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006078/BDB006078.sdf
Basic Properties
Compound ID
E3L006078
Internal ID
BDB006078
Molecular formula
C18H15N5O
Molecular weight
317.352000
Exact mass
317.127660
XLogP
2.3944
TPSA
73.3800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 1.00000000 nM
6 activity record(s) imported
InChIKey
JLFSBHQQXIAQEC-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2
Aliases
BDBM139658 (preferred) 2x-121 (source_name) BDBM139658 (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:BDBM139658 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139658 Open - 10.7270/Q21J98GF; 10.1016/j.ejmech.2017.09.030; 10.7270/Q27H1PK7; 10.7270/Q29P35PG; 10.7270/Q28D01JT; 10.1021/acs.jmedchem.2c01460 PMID: 29107427; 35306814; 34998039; 27416328; 17228875
PubChem CID135565981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006078/BDB006078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006078/BDB006078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006078/BDB006078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006078/BDB006078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006078/BDB006078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139658 IC50 1 nM Very high DOI: 10.7270/Q28D01JT
PMID: 27416328 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139658 IC50 1 nM Very high DOI: 10.1021/acs.jmedchem.2c01460
PMID: 17228875 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139658 IC50 12 nM High DOI: 10.7270/Q21J98GF 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139658 IC50 2 nM Very high DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139658 IC50 1 nM Very high DOI: 10.7270/Q29P35PG
PMID: 34998039 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139658 IC50 2 nM Very high DOI: 10.1016/j.ejmech.2017.09.030
PMID: 29107427 		1