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4-amino-N-(quinolin-8-yl)benzamide

E3L049173
Internal ID: BDB049173
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049173/BDB049173.sdf
Basic Properties
Compound ID
E3L049173
Internal ID
BDB049173
Molecular formula
C16H13N3O
Molecular weight
263.300000
Exact mass
263.105862
XLogP
3.0693
TPSA
68.0100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
BUBAMNUHSKQIEN-UHFFFAOYSA-N
SMILES
Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
Aliases
BDBM50234918 (preferred) 4-amino-N-(quinolin-8-yl)benzamide (source_name) BDBM50234918 (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:BDBM50234918 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234918 Open - 10.1021/acs.jmedchem.6b01574 PMID: 27983846
PubChem CID6490174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049173/BDB049173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049173/BDB049173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049173/BDB049173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049173/BDB049173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049173/BDB049173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234918 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1