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BDBM50255412

E3L050025
Internal ID: BDB050025
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050025/BDB050025.sdf
Basic Properties
Compound ID
E3L050025
Internal ID
BDB050025
Molecular formula
C21H25N3O
Molecular weight
335.451000
Exact mass
335.199762
XLogP
2.9805
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 249.00000000 nM
1 activity record(s) imported
InChIKey
AOSPJDMQDSTSHD-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCC2
Aliases
BDBM50255412 (preferred) 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (source_name) BDBM50255412 (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:BDBM50255412 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255412 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID135960846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050025/BDB050025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050025/BDB050025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050025/BDB050025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050025/BDB050025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050025/BDB050025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255412 IC50 249 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1