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BDBM50618090

E3L063445
Internal ID: BDB063445
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063445/BDB063445.sdf
Basic Properties
Compound ID
E3L063445
Internal ID
BDB063445
Molecular formula
C28H21F5N8
Molecular weight
564.522000
Exact mass
564.180934
XLogP
7.0235
TPSA
87.5500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 673.00000000 nM
1 activity record(s) imported
InChIKey
OUYAJDGIWDVAJZ-UHFFFAOYSA-N
SMILES
Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6cc(F)c(F)cc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
Aliases
BDBM50618090 (preferred) 2-N-[4-(5,6-difluoro-1H-benzimidazol-2-yl)-3-(trifluoromethyl)phenyl]-4-N-(2,3-dimethylindazol-6-yl)-4-N-methylpyrimidine-2,4-diamine (source_name) BDBM50618090 (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:BDBM50618090 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618090 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172460848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6cc(F)c(F)cc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063445/BDB063445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063445/BDB063445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063445/BDB063445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063445/BDB063445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063445/BDB063445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618090 IC50 673 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1