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Pamiparib

E3L008477
Internal ID: BDB008477
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008477/BDB008477.sdf
Basic Properties
Compound ID
E3L008477
Internal ID
BDB008477
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
EC50 unknown 0.20000000 nM
8 activity record(s) imported
InChIKey
DENYZIUJOTUUNY-MRXNPFEDSA-N
SMILES
C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
Aliases
BDBM207624 (preferred) Pamiparib (source_name) BDBM207624 (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:BDBM207624 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207624 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346; 10.7270/Q28D01JT; 10.1021/acs.jmedchem.3c01152 PMID: 33264017; 27416328; 37843892
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/BDB008477/BDB008477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008477/BDB008477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008477/BDB008477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008477/BDB008477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008477/BDB008477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 IC50 6.5 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 IC50 1.3 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 IC50 900 nM Moderate DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 IC50 0.9 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 IC50 900 nM Moderate DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 IC50 0.83 nM Very high DOI: 10.7270/Q28D01JT
PMID: 27416328 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 EC50 0.2 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207624 EC50 13 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1