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BDBM371058

E3L016541
Internal ID: BDB016541
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016541/BDB016541.sdf
Basic Properties
Compound ID
E3L016541
Internal ID
BDB016541
Molecular formula
C24H27N5O5S2
Molecular weight
529.644000
Exact mass
529.145361
XLogP
2.7688
TPSA
129.0900
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
ILCIQUIBIQUDKE-UHFFFAOYSA-N
SMILES
Cc1nc(C)c(Cn2c(=O)n(Cc3c(C)noc3C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
Aliases
BDBM371058 (preferred) 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (source_name) BDBM371058 (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:BDBM371058 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371058 Open - 10.7270/Q21R6SSM
PubChem CID121398544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)c(Cn2c(=O)n(Cc3c(C)noc3C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016541/BDB016541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016541/BDB016541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016541/BDB016541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016541/BDB016541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016541/BDB016541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371058 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1