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BDBM370916

E3L016531
Internal ID: BDB016531
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB016531/BDB016531.sdf
Basic Properties
Compound ID
E3L016531
Internal ID
BDB016531
Molecular formula
C17H21N3O4S
Molecular weight
363.439000
Exact mass
363.125277
XLogP
0.9410
TPSA
90.1700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
EC50 > 150000.00000000 nM
1 activity record(s) imported
InChIKey
AXMXMMJXTSJFHK-UHFFFAOYSA-N
SMILES
Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O
Aliases
BDBM370916 (preferred) 1-(cyclopropylmethyl)-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (source_name) BDBM370916 (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:BDBM370916 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM370916 Open - 10.1021/acs.jmedchem.8b01407 PMID: 30403352
PubChem CID121398509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=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/BDB016531/BDB016531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016531/BDB016531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016531/BDB016531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016531/BDB016531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016531/BDB016531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM370916 EC50 >150000 nM Low DOI: 10.1021/acs.jmedchem.8b01407
PMID: 30403352 		1