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BDBM435422

E3L018111
Internal ID: BDB018111
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018111/BDB018111.sdf
Basic Properties
Compound ID
E3L018111
Internal ID
BDB018111
Molecular formula
C25H28N4O4
Molecular weight
448.523000
Exact mass
448.211055
XLogP
3.1209
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
QFFQVTQVYJNUQK-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C(=O)N(C)CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1
Aliases
BDBM435422 (preferred) 4-(4-methoxybenzoyl)-N-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxamide (source_name) BDBM435422 (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:BDBM435422 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435422 Open - 10.7270/Q2J968R4
PubChem CID137239817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C(=O)N(C)CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018111/BDB018111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018111/BDB018111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018111/BDB018111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018111/BDB018111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018111/BDB018111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435422 IC50 2000 nM Low DOI: 10.7270/Q2J968R4 1