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BDBM332739

E3L014392
Internal ID: BDB014392
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014392/BDB014392.sdf
Basic Properties
Compound ID
E3L014392
Internal ID
BDB014392
Molecular formula
C21H23FN8O2
Molecular weight
438.467000
Exact mass
438.192800
XLogP
1.1535
TPSA
124.3400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
IXPBUTAULXTNHL-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4cnc(C(=O)N5CCCC5)cn4)CC3)nc12
Aliases
BDBM332739 (preferred) 6-fluoro-2-(4-(5-(pyrrolin-1-acyl)pyrazin-2-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332739 (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:BDBM332739 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332739 Open - 10.7270/Q2TT4T17
PubChem CID87055960 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)N5CCCC5)cn4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014392/BDB014392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014392/BDB014392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014392/BDB014392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014392/BDB014392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014392/BDB014392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332739 IC50 12 nM High DOI: 10.7270/Q2TT4T17 1