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BDBM435393

E3L018085
Internal ID: BDB018085
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018085/BDB018085.sdf
Basic Properties
Compound ID
E3L018085
Internal ID
BDB018085
Molecular formula
C25H31N5O3
Molecular weight
449.555000
Exact mass
449.242690
XLogP
3.3907
TPSA
100.9500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
FUQQJIVTKMJOTI-KRWDZBQOSA-N
SMILES
CC(C)n1cc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cn1
Aliases
BDBM435393 (preferred) 2-[(2S)-2-methyl-4-oxo-4-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-1-yl]butyl]-3H-quinazolin-4-one (source_name) BDBM435393 (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:BDBM435393 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435393 Open - 10.7270/Q2J968R4
PubChem CID137239828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018085/BDB018085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018085/BDB018085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018085/BDB018085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018085/BDB018085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018085/BDB018085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435393 IC50 1900 nM Low DOI: 10.7270/Q2J968R4 1