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BDBM435423

E3L018112
Internal ID: BDB018112
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018112/BDB018112.sdf
Basic Properties
Compound ID
E3L018112
Internal ID
BDB018112
Molecular formula
C22H26N6O3
Molecular weight
422.489000
Exact mass
422.206639
XLogP
1.8458
TPSA
104.1900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 5300.00000000 nM
1 activity record(s) imported
InChIKey
PEOXTCZVHIZAKJ-UHFFFAOYSA-N
SMILES
CN(CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCC(C(=O)c2cnn(C)c2)CC1
Aliases
BDBM435423 (preferred) N-methyl-4-(1-methylpyrazole-4-carbonyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxamide (source_name) BDBM435423 (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:BDBM435423 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435423 Open - 10.7270/Q2J968R4
PubChem CID137239802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCC(C(=O)c2cnn(C)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018112/BDB018112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018112/BDB018112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018112/BDB018112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018112/BDB018112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018112/BDB018112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435423 IC50 5300 nM Low DOI: 10.7270/Q2J968R4 1