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BDBM27701

E3L001117
Internal ID: BDB001117
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001117/BDB001117.sdf
Basic Properties
Compound ID
E3L001117
Internal ID
BDB001117
Molecular formula
C17H17N3O
Molecular weight
279.343000
Exact mass
279.137162
XLogP
2.8074
TPSA
50.6800
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 7.30000000 nM
1 activity record(s) imported
InChIKey
ATWNWCGXZSMGSM-UHFFFAOYSA-N
SMILES
Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCCC3
Aliases
BDBM27701 (preferred) 5-Methyl-3-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one (source_name) BDBM27701 (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:BDBM27701 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27701 Open - 10.1016/j.bmcl.2008.07.091 PMID: 18713665
PubChem CID135875702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001117/BDB001117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001117/BDB001117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001117/BDB001117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001117/BDB001117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001117/BDB001117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27701 IC50 7.3 nM Very high DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1