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Atamparib

E3L017974
Internal ID: BDB017974
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017974/BDB017974.sdf
Basic Properties
Compound ID
E3L017974
Internal ID
BDB017974
Molecular formula
C20H23F6N7O3
Molecular weight
523.438000
Exact mass
523.176657
XLogP
2.1534
TPSA
116.3400
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 3
Activity summary
IC50 < 20.00000000 nM
8 activity record(s) imported
InChIKey
UQZCQKXJAXKZQH-LBPRGKRZSA-N
SMILES
C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
Aliases
BDBM431646 (preferred) Atamparib (source_name) BDBM431646 (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:BDBM431646 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431646 Open - 10.7270/Q2T157X9; 10.7270/Q2N01BWP; 10.7270/Q26D5Z03; 10.1021/acs.jmedchem.2c01452; 10.7270/Q2V98DPF; 10.7270/Q2W09BKV PMID: 35608571; 36576395; 38456618; 38059836
PubChem CID146047148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017974/BDB017974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017974/BDB017974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017974/BDB017974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017974/BDB017974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017974/BDB017974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 37 nM High DOI: 10.7270/Q26D5Z03
PMID: 35608571 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 29 nM High DOI: 10.7270/Q2W09BKV
PMID: 38059836 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 37 nM High DOI: 10.7270/Q2W09BKV
PMID: 38059836 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 <20 nM High DOI: 10.7270/Q2T157X9 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 29 nM High DOI: 10.1021/acs.jmedchem.2c01452
PMID: 36576395 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 122 nM Moderate DOI: 10.7270/Q2N01BWP 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 111 nM Moderate DOI: 10.7270/Q2V98DPF
PMID: 38456618 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM431646 IC50 34 nM High DOI: 10.7270/Q2V98DPF
PMID: 38456618 		1