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BDBM50618073

E3L063428
Internal ID: BDB063428
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063428/BDB063428.sdf
Basic Properties
Compound ID
E3L063428
Internal ID
BDB063428
Molecular formula
C29H24F3N9O
Molecular weight
571.567000
Exact mass
571.205591
XLogP
5.8442
TPSA
130.6400
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 164.00000000 nM
1 activity record(s) imported
InChIKey
MXRUTZNINHIVTE-UHFFFAOYSA-N
SMILES
Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
Aliases
BDBM50618073 (preferred) 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618073 (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:BDBM50618073 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618073 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172463696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[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/BDB063428/BDB063428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063428/BDB063428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063428/BDB063428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063428/BDB063428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063428/BDB063428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618073 IC50 164 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1