< Back to small molecule database

BDBM50618082

E3L063437
Internal ID: BDB063437
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063437/BDB063437.sdf
Basic Properties
Compound ID
E3L063437
Internal ID
BDB063437
Molecular formula
C29H24F2N10O2
Molecular weight
582.575000
Exact mass
582.205176
XLogP
4.6889
TPSA
159.7400
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 488.00000000 nM
1 activity record(s) imported
InChIKey
WHHFINHFBVESNP-UHFFFAOYSA-N
SMILES
Cc1c2ccc(N(C)c3ccnc(Nc4cc(F)c(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)c(F)c4)n3)cc2nn1C
Aliases
BDBM50618082 (preferred) 2-[[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2,6-difluorobenzoyl]amino]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618082 (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:BDBM50618082 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618082 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172462318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc(N(C)c3ccnc(Nc4cc(F)c(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)c(F)c4)n3)cc2nn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063437/BDB063437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063437/BDB063437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063437/BDB063437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063437/BDB063437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063437/BDB063437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618082 IC50 488 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1