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BDBM50618051

E3L063406
Internal ID: BDB063406
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063406/BDB063406.sdf
Basic Properties
Compound ID
E3L063406
Internal ID
BDB063406
Molecular formula
C26H21ClN8O2
Molecular weight
512.961000
Exact mass
512.147600
XLogP
4.8690
TPSA
141.9200
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 137.00000000 nM
1 activity record(s) imported
InChIKey
JKAXXNVLUPIPLQ-UHFFFAOYSA-N
SMILES
CN(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(C(=O)Nc3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
Aliases
BDBM50618051 (preferred) 2-[[4-[[4-(4-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618051 (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:BDBM50618051 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618051 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172457381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(C(=O)Nc3nc4c(C(N)=O)cccc4[nH]3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063406/BDB063406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063406/BDB063406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063406/BDB063406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063406/BDB063406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063406/BDB063406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618051 IC50 137 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1