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BDBM50439799

E3L056230
Internal ID: BDB056230
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056230/BDB056230.sdf
Basic Properties
Compound ID
E3L056230
Internal ID
BDB056230
Molecular formula
C27H29FN4O4S
Molecular weight
524.618000
Exact mass
524.189355
XLogP
3.1669
TPSA
95.6000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 142.00000000 nM
2 activity record(s) imported
InChIKey
SUKHPNUTRMBUST-UHFFFAOYSA-N
SMILES
O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1
Aliases
BDBM50439799 (preferred) 2-[4-(4-Fluorobenzoyl)piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4h-Pyrano[4,3-D]pyrimidin-2-Yl)methyl]-N-(Thiophen-2-Ylmethyl)acetamide (source_name) BDBM50439799 (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:BDBM50439799 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439799 Open - 10.7270/Q20P0XTF; 10.1021/jm400807n PMID: 23844574
PubChem CID135566852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056230/BDB056230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056230/BDB056230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056230/BDB056230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056230/BDB056230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056230/BDB056230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439799 IC50 142 nM Moderate DOI: 10.1021/jm400807n
PMID: 23844574 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439799 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1