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BDBM50179066

E3L047659
Internal ID: BDB047659
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047659/BDB047659.sdf
Basic Properties
Compound ID
E3L047659
Internal ID
BDB047659
Molecular formula
C19H18N2O
Molecular weight
290.366000
Exact mass
290.141913
XLogP
3.4058
TPSA
25.2400
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
22 / 5
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
ULXJZPSNENAHKN-UHFFFAOYSA-N
SMILES
CN1Cc2c(c3c(c4c2c2ccccc2n4C)CCC3)C1=O
Aliases
BDBM50179066 (preferred) 9,19-Dimethyl-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13,15,17-hexaen-8-one (source_name) BDBM50179066 (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:BDBM50179066 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179066 Open - 10.1016/j.bmcl.2005.11.086 PMID: 16359865
PubChem CID44408130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2c(c3c(c4c2c2ccccc2n4C)CCC3)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047659/BDB047659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047659/BDB047659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047659/BDB047659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047659/BDB047659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047659/BDB047659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50179066 IC50 10000 nM Low DOI: 10.1016/j.bmcl.2005.11.086
PMID: 16359865 		1