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BDBM50650931

E3L065309
Internal ID: BDB065309
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065309/BDB065309.sdf
Basic Properties
Compound ID
E3L065309
Internal ID
BDB065309
Molecular formula
C26H23F3N8O3
Molecular weight
552.517000
Exact mass
552.184521
XLogP
3.4396
TPSA
158.9900
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 167.00000000 nM
1 activity record(s) imported
InChIKey
VQPODCQNXLPCBS-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(C(F)(F)F)cn5)CC4)c3)nc12
Aliases
BDBM50650931 (preferred) 2-[[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]benzoyl]amino]-1H-benzimidazole-4-carboxamide (source_name) BDBM50650931 (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:BDBM50650931 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650931 Open - 10.7270/Q2Q2450D PMID: 37478560
PubChem CID177371508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(C(F)(F)F)cn5)CC4)c3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065309/BDB065309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065309/BDB065309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065309/BDB065309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065309/BDB065309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065309/BDB065309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50650931 IC50 167 nM Moderate DOI: 10.7270/Q2Q2450D
PMID: 37478560 		1