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BDBM50618088

E3L063443
Internal ID: BDB063443
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063443/BDB063443.sdf
Basic Properties
Compound ID
E3L063443
Internal ID
BDB063443
Molecular formula
C27H24F2N6
Molecular weight
470.527000
Exact mass
470.203051
XLogP
6.9330
TPSA
69.7300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 672.00000000 nM
1 activity record(s) imported
InChIKey
YAARIUWCZZVAFB-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(N(C)c2ccnc(Nc3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cc3)n2)cc1
Aliases
BDBM50618088 (preferred) 2-N-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]-4-N-methyl-4-N-(4-propan-2-ylphenyl)pyrimidine-2,4-diamine (source_name) BDBM50618088 (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:BDBM50618088 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618088 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172457392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(N(C)c2ccnc(Nc3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063443/BDB063443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063443/BDB063443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063443/BDB063443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063443/BDB063443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063443/BDB063443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618088 IC50 672 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1