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BDBM50618095

E3L063450
Internal ID: BDB063450
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063450/BDB063450.sdf
Basic Properties
Compound ID
E3L063450
Internal ID
BDB063450
Molecular formula
C29H27FN8O2
Molecular weight
538.587000
Exact mass
538.224100
XLogP
5.0924
TPSA
111.3000
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XKZIVGBNMQBNTH-UHFFFAOYSA-N
SMILES
CN(c1ccc(N2CCOCC2)c(F)c1)c1ccnc(Nc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)n1
Aliases
BDBM50618095 (preferred) N-(1H-benzimidazol-2-yl)-4-[[4-(3-fluoro-N-methyl-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]benzamide (source_name) BDBM50618095 (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:BDBM50618095 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618095 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172467073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(N2CCOCC2)c(F)c1)c1ccnc(Nc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063450/BDB063450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063450/BDB063450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063450/BDB063450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063450/BDB063450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063450/BDB063450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618095 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1