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BDBM50439810

E3L056233
Internal ID: BDB056233
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056233/BDB056233.sdf
Basic Properties
Compound ID
E3L056233
Internal ID
BDB056233
Molecular formula
C22H23N3O3S
Molecular weight
409.511000
Exact mass
409.146013
XLogP
3.0657
TPSA
75.2900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 71000.00000000 nM
2 activity record(s) imported
InChIKey
PAYUOEWQFXYUAQ-UHFFFAOYSA-N
SMILES
O=C(CCc1ccccc1)N(Cc1ccsc1)Cc1nc2c(c(=O)[nH]1)COCC2
Aliases
BDBM50439810 (preferred) N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-3-phenyl-N-(thiophen-3-ylmethyl)propanamide (source_name) BDBM50439810 (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:BDBM50439810 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439810 Open - 10.7270/Q21R6PBJ; 10.1021/jm400807n PMID: 23844574
PubChem CID136232699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1ccccc1)N(Cc1ccsc1)Cc1nc2c(c(=O)[nH]1)COCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056233/BDB056233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056233/BDB056233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056233/BDB056233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056233/BDB056233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056233/BDB056233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439810 IC50 71000 nM Low DOI: 10.7270/Q21R6PBJ 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439810 IC50 71200 nM Low DOI: 10.1021/jm400807n
PMID: 23844574 		1