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BDBM50618086

E3L063441
Internal ID: BDB063441
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063441/BDB063441.sdf
Basic Properties
Compound ID
E3L063441
Internal ID
BDB063441
Molecular formula
C26H26F2N8
Molecular weight
488.546000
Exact mass
488.224849
XLogP
5.8406
TPSA
87.5500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 819.00000000 nM
1 activity record(s) imported
InChIKey
FHYSKRCUESMFEG-UHFFFAOYSA-N
SMILES
CN(c1ccnc(Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
Aliases
BDBM50618086 (preferred) 4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-2-N-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine (source_name) BDBM50618086 (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:BDBM50618086 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618086 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172439412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccnc(Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063441/BDB063441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063441/BDB063441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063441/BDB063441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063441/BDB063441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063441/BDB063441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618086 IC50 819 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1