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BDBM50618062

E3L063417
Internal ID: BDB063417
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063417/BDB063417.sdf
Basic Properties
Compound ID
E3L063417
Internal ID
BDB063417
Molecular formula
C29H28N8O2
Molecular weight
520.597000
Exact mass
520.233522
XLogP
4.4669
TPSA
125.2900
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
CTXLMOFHIYLQNN-UHFFFAOYSA-N
SMILES
CN(c1ccc(N2CCOCC2)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
Aliases
BDBM50618062 (preferred) 2-[4-[[4-(N-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618062 (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:BDBM50618062 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618062 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172464003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(N2CCOCC2)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063417/BDB063417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063417/BDB063417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063417/BDB063417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063417/BDB063417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063417/BDB063417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618062 IC50 87 nM High DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1