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BDBM50618091

E3L063446
Internal ID: BDB063446
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063446/BDB063446.sdf
Basic Properties
Compound ID
E3L063446
Internal ID
BDB063446
Molecular formula
C28H24F2N8O
Molecular weight
526.551000
Exact mass
526.204114
XLogP
6.0133
TPSA
96.7800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 793.00000000 nM
1 activity record(s) imported
InChIKey
NFBXUOSSYJJKFK-UHFFFAOYSA-N
SMILES
COc1cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)ccc1-c1nc2cc(F)c(F)cc2[nH]1
Aliases
BDBM50618091 (preferred) 2-N-[4-(5,6-difluoro-1H-benzimidazol-2-yl)-3-methoxyphenyl]-4-N-(2,3-dimethylindazol-6-yl)-4-N-methylpyrimidine-2,4-diamine (source_name) BDBM50618091 (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:BDBM50618091 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618091 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172450523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)ccc1-c1nc2cc(F)c(F)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063446/BDB063446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063446/BDB063446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063446/BDB063446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063446/BDB063446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063446/BDB063446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618091 IC50 793 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1