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AZ0108

E3L057953
Internal ID: BDB057953
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB057953/BDB057953.sdf
Basic Properties
Compound ID
E3L057953
Internal ID
BDB057953
Molecular formula
C24H20F4N6O2
Molecular weight
500.456000
Exact mass
500.158387
XLogP
3.8109
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 30.00000000 nM
5 activity record(s) imported
InChIKey
NWGMIELHSCQGOG-ZDUSSCGKSA-N
SMILES
C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
Aliases
BDBM50499822 (preferred) AZ0108 (source_name) BDBM50499822 (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:BDBM50499822 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50499822 Open - 10.1016/j.bmcl.2015.10.079 PMID: 26546219
PubChem CID122423373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057953/BDB057953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057953/BDB057953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057953/BDB057953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057953/BDB057953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057953/BDB057953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499822 IC50 <30 nM High DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499822 EC50 30 nM High DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		2 source records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499822 EC50 53 nM High DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50499822 EC50 123 nM Moderate DOI: 10.1016/j.bmcl.2015.10.079
PMID: 26546219 		1