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BDBM50618085

E3L063440
Internal ID: BDB063440
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063440/BDB063440.sdf
Basic Properties
Compound ID
E3L063440
Internal ID
BDB063440
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 39.00000000 nM
1 activity record(s) imported
InChIKey
UZPYETATKJIYAI-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
Aliases
BDBM50618085 (preferred) 2-[3-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618085 (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:BDBM50618085 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618085 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172453969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063440/BDB063440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063440/BDB063440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063440/BDB063440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063440/BDB063440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063440/BDB063440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618085 IC50 39 nM High DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1