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BDBM50618096

E3L063451
Internal ID: BDB063451
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063451/BDB063451.sdf
Basic Properties
Compound ID
E3L063451
Internal ID
BDB063451
Molecular formula
C26H28N8
Molecular weight
452.566000
Exact mass
452.243693
XLogP
5.5624
TPSA
87.5500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NRTPBRRHRRGKAX-UHFFFAOYSA-N
SMILES
CN(c1ccnc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
Aliases
BDBM50618096 (preferred) 2-N-[4-(1H-benzimidazol-2-yl)phenyl]-4-N-(5-tert-butyl-1-methylpyrazol-3-yl)-4-N-methylpyrimidine-2,4-diamine (source_name) BDBM50618096 (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:BDBM50618096 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618096 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172460772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccnc(Nc2ccc(-c3nc4ccccc4[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/BDB063451/BDB063451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063451/BDB063451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063451/BDB063451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063451/BDB063451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063451/BDB063451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618096 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1