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BDBM50169060

E3L047286
Internal ID: BDB047286
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047286/BDB047286.sdf
Basic Properties
Compound ID
E3L047286
Internal ID
BDB047286
Molecular formula
C25H29N3O4S
Molecular weight
467.591000
Exact mass
467.187877
XLogP
4.0542
TPSA
92.3600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
PPFZSMPPXPFDAK-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(C)scc4c(=O)[nH]3)CC2)cc1C
Aliases
BDBM50169060 (preferred) 2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one (source_name) BDBM50169060 (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:BDBM50169060 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169060 Open - 10.1021/acsmedchemlett.6b00017 PMID: 26985304
PubChem CID136175128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(C)scc4c(=O)[nH]3)CC2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047286/BDB047286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047286/BDB047286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047286/BDB047286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047286/BDB047286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047286/BDB047286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50169060 IC50 1900 nM Low DOI: 10.1021/acsmedchemlett.6b00017
PMID: 26985304 		1