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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50012869   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA polymerase I, thermostable


(Thermus aquaticus)
BDBM50123623
PNG
((R)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


J Med Chem 46: 571-83 (2003)


Article DOI: 10.1021/jm0203377
BindingDB Entry DOI: 10.7270/Q2MS3S4K
More data for this
Ligand-Target Pair
DNA polymerase I, thermostable


(Thermus aquaticus)
BDBM50123624
PNG
((S)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 670n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


J Med Chem 46: 571-83 (2003)


Article DOI: 10.1021/jm0203377
BindingDB Entry DOI: 10.7270/Q2MS3S4K
More data for this
Ligand-Target Pair
DNA polymerase I, thermostable


(Thermus aquaticus)
BDBM50123624
PNG
((S)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase by TRAP assay


J Med Chem 46: 571-83 (2003)


Article DOI: 10.1021/jm0203377
BindingDB Entry DOI: 10.7270/Q2MS3S4K
More data for this
Ligand-Target Pair
DNA polymerase I, thermostable


(Thermus aquaticus)
BDBM50123622
PNG
(6-[3-amino-(3R)-tetrahydro-1H-1-pyrrolyl]-5-fluoro...)
Show SMILES N[C@@H]1CCN(C1)c1c(F)cc2c3c1oc1cc4c(ccc5ccccc45)cc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-10-19-24-27(25(21)31-8-7-16(30)12-31)36-23-11-18-15(6-5-14-3-1-2-4-17(14)18)9-22(23)32(24)13-20(26(19)33)28(34)35/h1-6,9-11,13,16H,7-8,12,30H2,(H,34,35)/t16-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


J Med Chem 46: 571-83 (2003)


Article DOI: 10.1021/jm0203377
BindingDB Entry DOI: 10.7270/Q2MS3S4K
More data for this
Ligand-Target Pair
DNA polymerase I, thermostable


(Thermus aquaticus)
BDBM50123623
PNG
((R)-13-(3-aminopyrrolidin-1-yl)-12-fluoro-10-oxo-1...)
Show SMILES N[C@@H]1CCN(C1)c1c(F)cc2c3c1oc1c4ccc5ccccc5c4ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-11-19-23-27(24(21)31-10-9-15(30)12-31)36-26-18-6-5-14-3-1-2-4-16(14)17(18)7-8-22(26)32(23)13-20(25(19)33)28(34)35/h1-8,11,13,15H,9-10,12,30H2,(H,34,35)/t15-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase by TRAP assay


J Med Chem 46: 571-83 (2003)


Article DOI: 10.1021/jm0203377
BindingDB Entry DOI: 10.7270/Q2MS3S4K
More data for this
Ligand-Target Pair
DNA polymerase I, thermostable


(Thermus aquaticus)
BDBM50123621
PNG
(6-[3-amino-(3S)-tetrahydro-1H-1-pyrrolyl]-5-fluoro...)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1cc4c(ccc5ccccc45)cc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C28H20FN3O4/c29-21-10-19-24-27(25(21)31-8-7-16(30)12-31)36-23-11-18-15(6-5-14-3-1-2-4-17(14)18)9-22(23)32(24)13-20(26(19)33)28(34)35/h1-6,9-11,13,16H,7-8,12,30H2,(H,34,35)/t16-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of Taq DNA polymerase


J Med Chem 46: 571-83 (2003)


Article DOI: 10.1021/jm0203377
BindingDB Entry DOI: 10.7270/Q2MS3S4K
More data for this
Ligand-Target Pair