< Back to small molecule database

BDBM320277

E3L014196
Internal ID: BDB014196
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014196/BDB014196.sdf
Basic Properties
Compound ID
E3L014196
Internal ID
BDB014196
Molecular formula
C27H22F3N7O2
Molecular weight
533.514000
Exact mass
533.178708
XLogP
3.7664
TPSA
110.8700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
XAZCAJNWMRIWGN-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1C(F)(F)F)N1CCN(c2ccc3[nH]cnc3n2)CC1
Aliases
BDBM320277 (preferred) 4-[[3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM320277 (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:BDBM320277 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320277 Open - 10.7270/Q26T0PRW
PubChem CID122632825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1C(F)(F)F)N1CCN(c2ccc3[nH]cnc3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014196/BDB014196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014196/BDB014196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014196/BDB014196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014196/BDB014196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014196/BDB014196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM320277 IC50 2 nM Very high DOI: 10.7270/Q26T0PRW 1