< Back to small molecule database

BDBM435406

E3L018095
Internal ID: BDB018095
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018095/BDB018095.sdf
Basic Properties
Compound ID
E3L018095
Internal ID
BDB018095
Molecular formula
C24H29N5O3
Molecular weight
435.528000
Exact mass
435.227040
XLogP
2.8359
TPSA
100.9500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
WQQPDDQFWUCFDH-UHFFFAOYSA-N
SMILES
Cn1cc(C(=O)C2CCN(C(=O)CCC(C)(C)c3nc4ccccc4c(=O)[nH]3)CC2)cn1
Aliases
BDBM435406 (preferred) 2-[2-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-5-oxopentan-2-yl]-3H-quinazolin-4-one (source_name) BDBM435406 (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:BDBM435406 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435406 Open - 10.7270/Q2J968R4
PubChem CID137239845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(=O)C2CCN(C(=O)CCC(C)(C)c3nc4ccccc4c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018095/BDB018095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018095/BDB018095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018095/BDB018095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018095/BDB018095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018095/BDB018095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435406 IC50 13000 nM Low DOI: 10.7270/Q2J968R4 1