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BDBM50540759

E3L059969
Internal ID: BDB059969
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059969/BDB059969.sdf
Basic Properties
Compound ID
E3L059969
Internal ID
BDB059969
Molecular formula
C25H28N6O2S
Molecular weight
476.606000
Exact mass
476.199445
XLogP
3.3156
TPSA
91.1500
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1480.00000000 nM
1 activity record(s) imported
InChIKey
KBFBQODMTQIXEB-UHFFFAOYSA-N
SMILES
O=c1[nH]c(SCCN2CCN(CCCc3nc(-c4ccccc4)no3)CC2)nc2ccccc12
Aliases
BDBM50540759 (preferred) 2-[2-[4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]ethylsulfanyl]-3H-quinazolin-4-one (source_name) BDBM50540759 (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:BDBM50540759 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540759 Open - 10.1021/acsmedchemlett.9b00654 PMID: 32435397
PubChem CID156021401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(SCCN2CCN(CCCc3nc(-c4ccccc4)no3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059969/BDB059969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059969/BDB059969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059969/BDB059969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059969/BDB059969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059969/BDB059969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50540759 IC50 1480 nM Low DOI: 10.1021/acsmedchemlett.9b00654
PMID: 32435397 		1