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BDBM435386

E3L018083
Internal ID: BDB018083
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018083/BDB018083.sdf
Basic Properties
Compound ID
E3L018083
Internal ID
BDB018083
Molecular formula
C23H27N5O3
Molecular weight
421.501000
Exact mass
421.211390
XLogP
2.3468
TPSA
100.9500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
QXYNHQXOVDACBV-HNNXBMFYSA-N
SMILES
C[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM435386 (preferred) 2-[(2S)-2-methyl-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (source_name) BDBM435386 (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:BDBM435386 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435386 Open - 10.7270/Q2J968R4
PubChem CID137239811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018083/BDB018083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018083/BDB018083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018083/BDB018083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018083/BDB018083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018083/BDB018083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435386 IC50 1700 nM Low DOI: 10.7270/Q2J968R4 1