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BDBM50618079

E3L063434
Internal ID: BDB063434
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063434/BDB063434.sdf
Basic Properties
Compound ID
E3L063434
Internal ID
BDB063434
Molecular formula
C29H25FN10O2
Molecular weight
564.585000
Exact mass
564.214598
XLogP
4.5498
TPSA
159.7400
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 205.00000000 nM
1 activity record(s) imported
InChIKey
HLOAWTDOVMWWAG-UHFFFAOYSA-N
SMILES
Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4F)n3)cc2nn1C
Aliases
BDBM50618079 (preferred) 2-[[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-3-fluorobenzoyl]amino]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618079 (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:BDBM50618079 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618079 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172468852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4F)n3)cc2nn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063434/BDB063434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063434/BDB063434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063434/BDB063434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063434/BDB063434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063434/BDB063434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618079 IC50 205 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1