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BDBM27700

E3L001116
Internal ID: BDB001116
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001116/BDB001116.sdf
Basic Properties
Compound ID
E3L001116
Internal ID
BDB001116
Molecular formula
C12H15N3O
Molecular weight
217.272000
Exact mass
217.121512
XLogP
1.4488
TPSA
50.6800
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
FWZAAFCZCMNZFY-UHFFFAOYSA-N
SMILES
Cc1nn(C)c2[nH]c(=O)c3c(c12)CCCC3
Aliases
BDBM27700 (preferred) 1,3-Dimethyl-3,4,6,7,8,9-hexahydropyrazolo[3,4-c]isoquinolin-5-one (source_name) BDBM27700 (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:BDBM27700 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27700 Open - 10.1016/j.bmcl.2008.07.091 PMID: 18713665
PubChem CID135512456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c2[nH]c(=O)c3c(c12)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001116/BDB001116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001116/BDB001116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001116/BDB001116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001116/BDB001116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001116/BDB001116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27700 IC50 2.2 nM Very high DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1