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BDBM50589143

E3L061898
Internal ID: BDB061898
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061898/BDB061898.sdf
Basic Properties
Compound ID
E3L061898
Internal ID
BDB061898
Molecular formula
C24H30FN3O3
Molecular weight
427.520000
Exact mass
427.227120
XLogP
3.4885
TPSA
78.8400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
BNIMPVBSDCJTNY-UHFFFAOYSA-N
SMILES
CC1C(=O)NN=C(Cc2ccc(F)c(C(=O)C3CC(=O)N(C4CCC4)C(C)C3)c2)C1C
Aliases
BDBM50589143 (preferred) 3-[[3-(1-cyclobutyl-2-methyl-6-oxopiperidine-4-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-4,5-dihydro-1H-pyridazin-6-one (source_name) BDBM50589143 (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:BDBM50589143 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589143 Open - 10.7270/Q2WW7NNP PMID: 33129590
PubChem CID168271990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)NN=C(Cc2ccc(F)c(C(=O)C3CC(=O)N(C4CCC4)C(C)C3)c2)C1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061898/BDB061898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061898/BDB061898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061898/BDB061898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061898/BDB061898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061898/BDB061898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589143 IC50 2.8 nM Very high DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1