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Parp1-IN-21

E3L029619
Internal ID: BDB029619
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029619/BDB029619.sdf
Basic Properties
Compound ID
E3L029619
Internal ID
BDB029619
Molecular formula
C23H25N5O2
Molecular weight
403.486000
Exact mass
403.200825
XLogP
2.5294
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.59000000 nM
3 activity record(s) imported
InChIKey
BOKCRBOZYPDNIC-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM595701 (preferred) Parp1-IN-21 (source_name) BDBM595701 (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:BDBM595701 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595701 Open - 10.7270/Q2W95F3D; 10.7270/Q2KS6WV2; 10.7270/Q2NC65Q2
PubChem CID166021813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029619/BDB029619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029619/BDB029619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029619/BDB029619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029619/BDB029619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029619/BDB029619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595701 IC50 6.5 nM Very high DOI: 10.7270/Q2W95F3D 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595701 IC50 0.59 nM Very high DOI: 10.7270/Q2NC65Q2 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595701 IC50 0.93 nM Very high DOI: 10.7270/Q2KS6WV2 1