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BDBM435410

E3L018099
Internal ID: BDB018099
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018099/BDB018099.sdf
Basic Properties
Compound ID
E3L018099
Internal ID
BDB018099
Molecular formula
C24H32N6O3
Molecular weight
452.559000
Exact mass
452.253589
XLogP
2.5583
TPSA
105.8800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
CVEOMWCWJJWSAV-UHFFFAOYSA-N
SMILES
CCn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
Aliases
BDBM435410 (preferred) 2-[4-[4-(1-ethylpyrazole-4-carbonyl)piperidin-1-yl]-2,2-dimethyl-4-oxobutyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (source_name) BDBM435410 (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:BDBM435410 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435410 Open - 10.7270/Q2J968R4
PubChem CID138490147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(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/BDB018099/BDB018099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018099/BDB018099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018099/BDB018099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018099/BDB018099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018099/BDB018099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435410 IC50 >30000 nM Low DOI: 10.7270/Q2J968R4 1