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BDBM207557

E3L008411
Internal ID: BDB008411
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008411/BDB008411.sdf
Basic Properties
Compound ID
E3L008411
Internal ID
BDB008411
Molecular formula
C14H13N3O
Molecular weight
239.278000
Exact mass
239.105862
XLogP
2.3418
TPSA
57.2500
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
EC50 unknown 3.10000000 nM
4 activity record(s) imported
InChIKey
FLCHMGRFSJQORK-UHFFFAOYSA-N
SMILES
O=C1NN=C2CCCCc3[nH]c4cccc1c4c32
Aliases
BDBM207557 (preferred) 7,8,17-Triazatetracyclo[12.2.1.05,16.09,15]heptadeca-1,3,5(16),8,14-pentaen-6-one (source_name) BDBM207557 (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:BDBM207557 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207557 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CCCCc3[nH]c4cccc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008411/BDB008411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008411/BDB008411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008411/BDB008411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008411/BDB008411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008411/BDB008411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207557 IC50 6700 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207557 IC50 6.7 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207557 IC50 6.7 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207557 EC50 3.1 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1