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BDBM50618063

E3L063418
Internal ID: BDB063418
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063418/BDB063418.sdf
Basic Properties
Compound ID
E3L063418
Internal ID
BDB063418
Molecular formula
C30H30N8O3
Molecular weight
550.623000
Exact mass
550.244087
XLogP
5.9773
TPSA
151.1500
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 128.00000000 nM
1 activity record(s) imported
InChIKey
MSTOXQSLZBMLJE-UHFFFAOYSA-N
SMILES
CN(c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
Aliases
BDBM50618063 (preferred) tert-butyl N-[4-[[2-[4-(4-carbamoyl-1H-benzimidazol-2-yl)anilino]pyrimidin-4-yl]-methylamino]phenyl]carbamate (source_name) BDBM50618063 (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:BDBM50618063 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618063 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172442009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(NC(=O)OC(C)(C)C)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/BDB063418/BDB063418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063418/BDB063418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063418/BDB063418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063418/BDB063418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063418/BDB063418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618063 IC50 128 nM Moderate DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1