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BDBM214157

E3L009083
Internal ID: BDB009083
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009083/BDB009083.sdf
Basic Properties
Compound ID
E3L009083
Internal ID
BDB009083
Molecular formula
C25H22ClN3O3
Molecular weight
447.922000
Exact mass
447.134969
XLogP
4.3074
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
NUEQHZIAYRFMEP-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1=Cc2cc(Cl)ccc2OC1
Aliases
BDBM214157 (preferred) 6-chloro-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide (source_name) BDBM214157 (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:BDBM214157 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214157 Open - 10.7270/Q2BZ64XD
PubChem CID69044837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1=Cc2cc(Cl)ccc2OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009083/BDB009083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009083/BDB009083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009083/BDB009083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009083/BDB009083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009083/BDB009083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214157 Ki 14 nM High DOI: 10.7270/Q2BZ64XD 1