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BDBM684726

E3L034179
Internal ID: BDB034179
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034179/BDB034179.sdf
Basic Properties
Compound ID
E3L034179
Internal ID
BDB034179
Molecular formula
C23H24FN5O3
Molecular weight
437.475000
Exact mass
437.186318
XLogP
1.8927
TPSA
100.0900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
DGUKBFOGWMMQRV-UHFFFAOYSA-N
SMILES
CCn1c(=O)[nH]c2cc(CN3CC=C(c4ccc(C(=O)NC)nc4F)CC3)ccc2c1=O
Aliases
BDBM684726 (preferred) 5-[1-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-N-methylpyridine-2-carboxamide (source_name) BDBM684726 (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:BDBM684726 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684726 Open - 10.7270/Q2KS6WV2
PubChem CID168900106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)[nH]c2cc(CN3CC=C(c4ccc(C(=O)NC)nc4F)CC3)ccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034179/BDB034179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034179/BDB034179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034179/BDB034179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034179/BDB034179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034179/BDB034179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684726 IC50 3 nM Very high DOI: 10.7270/Q2KS6WV2 1