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BDBM50499821

E3L057952
Internal ID: BDB057952
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057952/BDB057952.sdf
Basic Properties
Compound ID
E3L057952
Internal ID
BDB057952
Molecular formula
C26H22N6O2
Molecular weight
450.502000
Exact mass
450.180424
XLogP
2.7430
TPSA
105.9800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
ZDDPBFWHZOJFHF-UHFFFAOYSA-N
SMILES
N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
Aliases
BDBM50499821 (preferred) 2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile (source_name) BDBM50499821 (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:BDBM50499821 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499821 Open - 10.1016/j.bmcl.2015.10.079 PMID: 26546219
PubChem CID92045137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057952/BDB057952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057952/BDB057952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057952/BDB057952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057952/BDB057952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057952/BDB057952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499821 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499821 EC50 123 nM Moderate DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499821 EC50 3 nM Very high DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499821 EC50 <18 nM High DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1