< Back to small molecule database

BDBM435411

E3L018100
Internal ID: BDB018100
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018100/BDB018100.sdf
Basic Properties
Compound ID
E3L018100
Internal ID
BDB018100
Molecular formula
C25H34N6O3
Molecular weight
466.586000
Exact mass
466.269239
XLogP
3.1193
TPSA
105.8800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 7800.00000000 nM
1 activity record(s) imported
InChIKey
TVAKNHJAERNITR-UHFFFAOYSA-N
SMILES
CC(C)n1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
Aliases
BDBM435411 (preferred) 2-[2,2-dimethyl-4-oxo-4-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-1-yl]butyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (source_name) BDBM435411 (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:BDBM435411 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435411 Open - 10.7270/Q2J968R4
PubChem CID137239815 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)CC(C)(C)Cc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018100/BDB018100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018100/BDB018100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018100/BDB018100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018100/BDB018100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018100/BDB018100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435411 IC50 7800 nM Low DOI: 10.7270/Q2J968R4 1