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BDBM50594897

E3L062234
Internal ID: BDB062234
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062234/BDB062234.sdf
Basic Properties
Compound ID
E3L062234
Internal ID
BDB062234
Molecular formula
C25H29N5O4
Molecular weight
463.538000
Exact mass
463.221954
XLogP
1.2865
TPSA
116.3300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
NHYRUWAZWACFJL-HNNXBMFYSA-N
SMILES
C[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccn2)CCN1C(=O)C(=O)C1CC1
Aliases
BDBM50594897 (preferred) 1-cyclopropyl-2-[(2S)-2-methyl-4-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione (source_name) BDBM50594897 (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:BDBM50594897 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594897 Open - 10.7270/Q2XK8KKJ PMID: 35051747
PubChem CID72201112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccn2)CCN1C(=O)C(=O)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062234/BDB062234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062234/BDB062234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062234/BDB062234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062234/BDB062234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062234/BDB062234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594897 IC50 <200 nM Uncertain DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1