< Back to small molecule database

Pamiparib

E3L064791
Internal ID: BDB064791
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064791/BDB064791.sdf
Basic Properties
Compound ID
E3L064791
Internal ID
BDB064791
Molecular formula
C16H15FN4O
Molecular weight
298.321000
Exact mass
298.122989
XLogP
2.0791
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
22 / 5
Activity summary
IC50 unknown 0.90000000 nM
2 activity record(s) imported
InChIKey
DENYZIUJOTUUNY-MRXNPFEDSA-N
SMILES
C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
Aliases
BDBM50639171 (preferred) Pamiparib (source_name) BDBM50639171 (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:BDBM50639171 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639171 Open - 10.7270/Q2Z3248B; 10.7270/Q2QC086X PMID: 38477575; 38838546
PubChem CID135565554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064791/BDB064791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064791/BDB064791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064791/BDB064791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064791/BDB064791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064791/BDB064791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639171 IC50 0.9 nM Very high DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639171 IC50 1.3 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1