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BDBM332740

E3L014393
Internal ID: BDB014393
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014393/BDB014393.sdf
Basic Properties
Compound ID
E3L014393
Internal ID
BDB014393
Molecular formula
C21H23FN8O3
Molecular weight
454.466000
Exact mass
454.187715
XLogP
0.3899
TPSA
133.5700
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
FSDPVSVZRIMJBE-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4cnc(C(=O)N5CCOCC5)cn4)CC3)nc12
Aliases
BDBM332740 (preferred) 6-fluoro-2-(4-(5-(morpholin-4-acyl)pyrazin-2-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332740 (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:BDBM332740 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332740 Open - 10.7270/Q2TT4T17
PubChem CID87056036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4cnc(C(=O)N5CCOCC5)cn4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014393/BDB014393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014393/BDB014393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014393/BDB014393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014393/BDB014393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014393/BDB014393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332740 IC50 9 nM Very high DOI: 10.7270/Q2TT4T17 1