< Back to small molecule database

BDBM50618075

E3L063430
Internal ID: BDB063430
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063430/BDB063430.sdf
Basic Properties
Compound ID
E3L063430
Internal ID
BDB063430
Molecular formula
C29H27N9O2
Molecular weight
533.596000
Exact mass
533.228771
XLogP
4.8340
TPSA
139.8700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 123.00000000 nM
1 activity record(s) imported
InChIKey
LKPWUFPDTJUJNQ-UHFFFAOYSA-N
SMILES
COc1cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)ccc1-c1nc2c(C(N)=O)cccc2[nH]1
Aliases
BDBM50618075 (preferred) 2-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methoxyphenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618075 (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:BDBM50618075 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618075 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172444682 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-c1nc2c(C(N)=O)cccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063430/BDB063430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063430/BDB063430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063430/BDB063430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063430/BDB063430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063430/BDB063430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618075 IC50 123 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1