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BDBM50540760

E3L059970
Internal ID: BDB059970
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059970/BDB059970.sdf
Basic Properties
Compound ID
E3L059970
Internal ID
BDB059970
Molecular formula
C29H33N5O4S
Molecular weight
547.681000
Exact mass
547.225326
XLogP
2.6594
TPSA
98.8400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1280.00000000 nM
1 activity record(s) imported
InChIKey
HKKWGEHTJZYRCM-UHFFFAOYSA-N
SMILES
O=C1CC2(CCN(C(=O)CN3CCN(CCSc4nc5ccccc5c(=O)[nH]4)CC3)CC2)Oc2ccccc21
Aliases
BDBM50540760 (preferred) 1'-[2-[4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]ethyl]piperazin-1-yl]acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (source_name) BDBM50540760 (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:BDBM50540760 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540760 Open - 10.1021/acsmedchemlett.9b00654 PMID: 32435397
PubChem CID156009939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC2(CCN(C(=O)CN3CCN(CCSc4nc5ccccc5c(=O)[nH]4)CC3)CC2)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059970/BDB059970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059970/BDB059970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059970/BDB059970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059970/BDB059970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059970/BDB059970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50540760 IC50 1280 nM Low DOI: 10.1021/acsmedchemlett.9b00654
PMID: 32435397 		1