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BDBM214056

E3L008985
Internal ID: BDB008985
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008985/BDB008985.sdf
Basic Properties
Compound ID
E3L008985
Internal ID
BDB008985
Molecular formula
C20H20N4O3S
Molecular weight
396.472000
Exact mass
396.125612
XLogP
2.4353
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 477.00000000 nM
1 activity record(s) imported
InChIKey
KLADHWUWXYKHKB-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccnc3)c2)c2c1CCCC2
Aliases
BDBM214056 (preferred) N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide (source_name) BDBM214056 (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:BDBM214056 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214056 Open - 10.7270/Q2BZ64XD
PubChem CID69045700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccnc3)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008985/BDB008985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008985/BDB008985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008985/BDB008985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008985/BDB008985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008985/BDB008985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214056 Ki 477 nM Moderate DOI: 10.7270/Q2BZ64XD 1