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BDBM371066

E3L016542
Internal ID: BDB016542
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016542/BDB016542.sdf
Basic Properties
Compound ID
E3L016542
Internal ID
BDB016542
Molecular formula
C23H27N7O4S
Molecular weight
497.581000
Exact mass
497.184523
XLogP
0.8660
TPSA
125.8100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 150000.00000000 nM
2 activity record(s) imported
InChIKey
OVZCFDSZHNYEBG-UHFFFAOYSA-N
SMILES
Cc1cc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
Aliases
BDBM371066 (preferred) 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (source_name) BDBM371066 (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:BDBM371066 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371066 Open - 10.7270/Q21R6SSM; 10.1021/acs.jmedchem.8b01407 PMID: 30403352
PubChem CID121398630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016542/BDB016542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016542/BDB016542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016542/BDB016542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016542/BDB016542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016542/BDB016542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371066 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371066 EC50 >150000 nM Low DOI: 10.1021/acs.jmedchem.8b01407
PMID: 30403352 		1