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BDBM435408

E3L018097
Internal ID: BDB018097
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018097/BDB018097.sdf
Basic Properties
Compound ID
E3L018097
Internal ID
BDB018097
Molecular formula
C25H31N5O4
Molecular weight
465.554000
Exact mass
465.237604
XLogP
2.7455
TPSA
110.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
BGRUEOQGBAKLPG-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(ccn4C)c(=O)[nH]3)CC2)cn1
Aliases
BDBM435408 (preferred) 2-[4-[4-(6-methoxypyridine-3-carbonyl)piperidin-1-yl]-2,2-dimethyl-4-oxobutyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (source_name) BDBM435408 (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:BDBM435408 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435408 Open - 10.7270/Q2J968R4
PubChem CID138490154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(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/BDB018097/BDB018097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018097/BDB018097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018097/BDB018097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018097/BDB018097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018097/BDB018097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435408 IC50 9000 nM Low DOI: 10.7270/Q2J968R4 1