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BDBM371051

E3L016537
Internal ID: BDB016537
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016537/BDB016537.sdf
Basic Properties
Compound ID
E3L016537
Internal ID
BDB016537
Molecular formula
C22H26N4O5S
Molecular weight
458.540000
Exact mass
458.162391
XLogP
2.0571
TPSA
116.2000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
HZENJCZDXMQKND-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O
Aliases
BDBM371051 (preferred) 1-(cyclopropylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (source_name) BDBM371051 (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:BDBM371051 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371051 Open - 10.7270/Q21R6SSM
PubChem CID121398697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016537/BDB016537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016537/BDB016537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016537/BDB016537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016537/BDB016537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016537/BDB016537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM371051 IC50 >150000 nM Low DOI: 10.7270/Q21R6SSM 1