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BDBM320279

E3L014198
Internal ID: BDB014198
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014198/BDB014198.sdf
Basic Properties
Compound ID
E3L014198
Internal ID
BDB014198
Molecular formula
C27H22F3N7O3
Molecular weight
549.513000
Exact mass
549.173622
XLogP
3.0597
TPSA
130.8400
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
DPJLEJQOQOJALO-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1C(F)(F)F)N1CCN(c2ccc3[nH]c(=O)[nH]c3n2)CC1
Aliases
BDBM320279 (preferred) 4-[[3-[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM320279 (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:BDBM320279 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320279 Open - 10.7270/Q26T0PRW
PubChem CID122632820 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]c(=O)[nH]c3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014198/BDB014198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014198/BDB014198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014198/BDB014198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014198/BDB014198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014198/BDB014198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM320279 IC50 6 nM Very high DOI: 10.7270/Q26T0PRW 1