< Back to small molecule database

BDBM50316229

E3L052291
Internal ID: BDB052291
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052291/BDB052291.sdf
Basic Properties
Compound ID
E3L052291
Internal ID
BDB052291
Molecular formula
C17H16N4O
Molecular weight
292.342000
Exact mass
292.132411
XLogP
1.7701
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
SBQFITDESAVZTK-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cn(-c3ccc4c(c3)CCNC4)nc12
Aliases
BDBM50316229 (preferred) 2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole-7-carboxamide (source_name) BDBM50316229 (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:BDBM50316229 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316229 Open - 10.1021/jm5018237; 10.1021/jm901188v PMID: 25761096; 19873981
PubChem CID44549377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cn(-c3ccc4c(c3)CCNC4)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052291/BDB052291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052291/BDB052291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052291/BDB052291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052291/BDB052291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052291/BDB052291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316229 IC50 1.4 nM Very high DOI: 10.1021/jm5018237
PMID: 25761096 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316229 IC50 1.4 nM Very high DOI: 10.1021/jm901188v
PMID: 19873981 		1