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Hydroxyfasudil

E3L044579
Internal ID: BDB044579
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044579/BDB044579.sdf
Basic Properties
Compound ID
E3L044579
Internal ID
BDB044579
Molecular formula
C14H17N3O3S
Molecular weight
307.375000
Exact mass
307.099062
XLogP
0.9244
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
SMILES
O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
Aliases
BDBM50027431 (preferred) Hydroxyfasudil (source_name) BDBM50027431 (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:BDBM50027431 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027431 Open - 10.7270/Q29P35PG PMID: 34998039
PubChem CID3064778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044579/BDB044579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044579/BDB044579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044579/BDB044579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044579/BDB044579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044579/BDB044579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50027431 IC50 27000 nM Low DOI: 10.7270/Q29P35PG
PMID: 34998039 		1