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BDBM50145143

E3L046631
Internal ID: BDB046631
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046631/BDB046631.sdf
Basic Properties
Compound ID
E3L046631
Internal ID
BDB046631
Molecular formula
C19H14F2N6O
Molecular weight
380.358000
Exact mass
380.119716
XLogP
2.6285
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 1.80000000 nM
3 activity record(s) imported
InChIKey
HWGQMRYQVZSGDQ-UHFFFAOYSA-N
SMILES
Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1
Aliases
BDBM50145143 (preferred) 5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145143 (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:BDBM50145143 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145143 Open - 10.1021/acs.jmedchem.5b01498; 10.7270/Q20006RZ PMID: 26652717; 38911148
PubChem CID135743681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046631/BDB046631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046631/BDB046631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046631/BDB046631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046631/BDB046631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046631/BDB046631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145143 IC50 1.8 nM Very high DOI: 10.7270/Q20006RZ
PMID: 38911148 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145143 IC50 2.1 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145143 EC50 5.5 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1