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BDBM50154736

E3L046971
Internal ID: BDB046971
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046971/BDB046971.sdf
Basic Properties
Compound ID
E3L046971
Internal ID
BDB046971
Molecular formula
C20H15FN4O
Molecular weight
346.365000
Exact mass
346.122989
XLogP
3.5809
TPSA
62.7100
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
Ki unknown 249.00000000 nM
1 activity record(s) imported
InChIKey
QLAWXEAEDQPMMS-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3ccc(F)cc3)c(-c3cc[nH]n3)c3cccc1c32
Aliases
BDBM50154736 (preferred) 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154736 (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:BDBM50154736 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154736 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11336928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3ccc(F)cc3)c(-c3cc[nH]n3)c3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046971/BDB046971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046971/BDB046971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046971/BDB046971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046971/BDB046971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046971/BDB046971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154736 Ki 249 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1