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BDBM50645124

E3L065008
Internal ID: BDB065008
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065008/BDB065008.sdf
Basic Properties
Compound ID
E3L065008
Internal ID
BDB065008
Molecular formula
C25H27N3O4S
Molecular weight
465.575000
Exact mass
465.172227
XLogP
3.8968
TPSA
78.5400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
CZTPEUMKWWRRKM-QGOAFFKASA-N
SMILES
COc1ccc(/C=C2\CC3(CC4C2=NN(C(N)=S)C4c2ccc(OC)cc2)OCCO3)cc1
Aliases
BDBM50645124 (preferred) (7'E)-3'-(4-methoxyphenyl)-7'-[(4-methoxyphenyl)methylidene]spiro[1,3-dioxolane-2,5'-3,3a,4,6-tetrahydroindazole]-2'-carbothioamide (source_name) BDBM50645124 (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:BDBM50645124 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645124 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID177377070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\CC3(CC4C2=NN(C(N)=S)C4c2ccc(OC)cc2)OCCO3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065008/BDB065008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065008/BDB065008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065008/BDB065008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065008/BDB065008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065008/BDB065008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645124 IC50 1 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1