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BDBM50562646

E3L060642
Internal ID: BDB060642
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060642/BDB060642.sdf
Basic Properties
Compound ID
E3L060642
Internal ID
BDB060642
Molecular formula
C27H26F3N9O4
Molecular weight
597.558000
Exact mass
597.205985
XLogP
2.1787
TPSA
169.8300
HBA / HBD
11 / 2
Rotatable bonds
5
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 7.30000000 nM
2 activity record(s) imported
InChIKey
NBUIWUDKADDAKC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
Aliases
BDBM50562646 (preferred) 2-[4-[4-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (source_name) BDBM50562646 (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:BDBM50562646 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562646 Open - 10.1016/j.ejmech.2020.113054; 10.7270/Q2XK8KKJ PMID: 33309164; 35051747
PubChem CID138667945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060642/BDB060642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060642/BDB060642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060642/BDB060642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060642/BDB060642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060642/BDB060642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50562646 IC50 7.3 nM Very high DOI: 10.1016/j.ejmech.2020.113054
PMID: 33309164 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50562646 IC50 7.3 nM Very high DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1