< Back to small molecule database

BDBM419671

E3L017551
Internal ID: BDB017551
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017551/BDB017551.sdf
Basic Properties
Compound ID
E3L017551
Internal ID
BDB017551
Molecular formula
C22H25FN6O
Molecular weight
408.481000
Exact mass
408.207388
XLogP
2.4459
TPSA
77.1500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
PFQPZPRXTLJGIY-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3ncc(F)cn3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM419671 (preferred) 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419671 (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:BDBM419671 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419671 Open - 10.7270/Q2736T8M
PubChem CID134595840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3ncc(F)cn3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017551/BDB017551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017551/BDB017551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017551/BDB017551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017551/BDB017551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017551/BDB017551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419671 IC50 28 nM High DOI: 10.7270/Q2736T8M 1