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BDBM50594618

E3L062178
Internal ID: BDB062178
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062178/BDB062178.sdf
Basic Properties
Compound ID
E3L062178
Internal ID
BDB062178
Molecular formula
C19H14N4O2
Molecular weight
330.347000
Exact mass
330.111676
XLogP
2.3989
TPSA
80.6400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
BWNNWTFDOQOLII-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1)n1cccc1
Aliases
BDBM50594618 (preferred) 8-[[4-(pyrrole-1-carbonyl)phenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one (source_name) BDBM50594618 (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:BDBM50594618 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594618 Open - 10.7270/Q2833X1W PMID: 33158576
PubChem CID168276372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1)n1cccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062178/BDB062178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062178/BDB062178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062178/BDB062178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062178/BDB062178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062178/BDB062178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594618 IC50 36 nM High DOI: 10.7270/Q2833X1W
PMID: 33158576 		1