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3-Prop-1-ynylquinoline-8-carboxamide

E3L050009
Internal ID: BDB050009
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050009/BDB050009.sdf
Basic Properties
Compound ID
E3L050009
Internal ID
BDB050009
Molecular formula
C13H10N2O
Molecular weight
210.236000
Exact mass
210.079313
XLogP
1.7051
TPSA
55.9800
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
IUUKYHUSWYCGAA-UHFFFAOYSA-N
SMILES
CC#Cc1cnc2c(C(N)=O)cccc2c1
Aliases
BDBM50255325 (preferred) 3-Prop-1-ynylquinoline-8-carboxamide (source_name) BDBM50255325 (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:BDBM50255325 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255325 Open - 10.1021/jm8013629 PMID: 19117416
PubChem CID25208905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1cnc2c(C(N)=O)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050009/BDB050009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050009/BDB050009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050009/BDB050009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050009/BDB050009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050009/BDB050009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255325 IC50 2200 nM Low DOI: 10.1021/jm8013629
PMID: 19117416 		1