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BDBM438095

E3L018621
Internal ID: BDB018621
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018621/BDB018621.sdf
Basic Properties
Compound ID
E3L018621
Internal ID
BDB018621
Molecular formula
C24H21FN6O3S
Molecular weight
492.536000
Exact mass
492.137988
XLogP
3.4356
TPSA
116.2300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OLROASMZTZLAHF-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)Cc2nnc(-c3nccs3)n21
Aliases
BDBM438095 (preferred) 2-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methoxy]benzamide (source_name) BDBM438095 (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:BDBM438095 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM438095 Open - 10.7270/Q2TM7F43
PubChem CID140912452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)Cc2nnc(-c3nccs3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018621/BDB018621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018621/BDB018621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018621/BDB018621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018621/BDB018621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018621/BDB018621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM438095 IC50 <100 nM High DOI: 10.7270/Q2TM7F43 1