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3,4-dihydro-5-methyl-1(2H)-isoquinolinone

E3L001099
Internal ID: BDB001099
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001099/BDB001099.sdf
Basic Properties
Compound ID
E3L001099
Internal ID
BDB001099
Molecular formula
C10H11NO
Molecular weight
161.204000
Exact mass
161.084064
XLogP
1.2809
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Ki unknown 70.00000000 nM
4 activity record(s) imported
InChIKey
RLLZPXDJYADIEU-UHFFFAOYSA-N
SMILES
Cc1cccc2c1CCNC2=O
Aliases
BDBM27682 (preferred) 3,4-dihydro-5-methyl-1(2H)-isoquinolinone (source_name) BDBM27682 (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:BDBM27682 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27682 Open - 10.1021/jm030513r; 10.1016/j.bmcl.2008.07.091; 10.1016/j.ejmech.2019.01.024; 10.7270/Q2JS9VNS PMID: 15481984; 18713665; 30684797; 32717529
PubChem CID148140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1CCNC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001099/BDB001099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001099/BDB001099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001099/BDB001099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001099/BDB001099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001099/BDB001099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27682 IC50 150 nM Moderate DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27682 IC50 160 nM Moderate DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27682 IC50 420 nM Moderate DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27682 Ki 70 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1