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BDBM214095

E3L009024
Internal ID: BDB009024
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009024/BDB009024.sdf
Basic Properties
Compound ID
E3L009024
Internal ID
BDB009024
Molecular formula
C23H30N4O3
Molecular weight
410.518000
Exact mass
410.231791
XLogP
2.7288
TPSA
103.9500
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
Ki unknown 124.00000000 nM
1 activity record(s) imported
InChIKey
AUPFLOPFUCPUEC-NRFANRHFSA-N
SMILES
CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214095 (preferred) (2S)-2-acetamido-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pentanamide (source_name) BDBM214095 (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:BDBM214095 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214095 Open - 10.7270/Q2BZ64XD
PubChem CID69090034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009024/BDB009024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009024/BDB009024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009024/BDB009024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009024/BDB009024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009024/BDB009024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214095 Ki 124 nM Moderate DOI: 10.7270/Q2BZ64XD 1