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BDBM213938

E3L008877
Internal ID: BDB008877
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008877/BDB008877.sdf
Basic Properties
Compound ID
E3L008877
Internal ID
BDB008877
Molecular formula
C23H31N5O2
Molecular weight
409.534000
Exact mass
409.247775
XLogP
1.2167
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
AINHCQNCUZUTLW-UHFFFAOYSA-N
SMILES
CN1CCN(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1
Aliases
BDBM213938 (preferred) N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM213938 (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:BDBM213938 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213938 Open - 10.7270/Q2BZ64XD
PubChem CID59830111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008877/BDB008877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008877/BDB008877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008877/BDB008877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008877/BDB008877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008877/BDB008877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213938 Ki 24 nM High DOI: 10.7270/Q2BZ64XD 2 source records