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BDBM50171735

E3L047326
Internal ID: BDB047326
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047326/BDB047326.sdf
Basic Properties
Compound ID
E3L047326
Internal ID
BDB047326
Molecular formula
C22H30N4O
Molecular weight
366.509000
Exact mass
366.241962
XLogP
2.4045
TPSA
47.9400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 6100.00000000 nM
1 activity record(s) imported
InChIKey
WCIYUOOGUNVCHI-UHFFFAOYSA-N
SMILES
CN1CCC2NC(CCCN3CC=C(c4ccccc4)CC3)=NC(=O)C2C1
Aliases
BDBM50171735 (preferred) 6-Methyl-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl]-4a,5,6,7,8,8a-hexahydro-3H-pyrido[4,3-d]pyrimidin-4-one (source_name) BDBM50171735 (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:BDBM50171735 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171735 Open - 10.1016/j.bmcl.2005.06.094 PMID: 16098744
PubChem CID44403389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC2NC(CCCN3CC=C(c4ccccc4)CC3)=NC(=O)C2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047326/BDB047326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047326/BDB047326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047326/BDB047326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047326/BDB047326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047326/BDB047326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50171735 IC50 6100 nM Low DOI: 10.1016/j.bmcl.2005.06.094
PMID: 16098744 		1