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Compile Data Set for Download or QSAR

Found 6 hits of Enz. Inhib. data with enzyme = 'ATIII/alphaIIa' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ATIII/alphaIIa


(Homo sapiens-Homo sapiens (Human))
BDBM264613
PNG
(US9718760, C157)
Show SMILES CCCCCCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H31NO8S2/c1-2-3-4-5-6-7-8-9-14-23(32(28,29)17-10-12-19(24)21(26)15-17)33(30,31)18-11-13-20(25)22(27)16-18/h10-13,15-16,24-27H,2-9,14H2,1H3
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 4.44E+4n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent


Assay Description
PAI-1 inhibitor compounds were dissolved in DMSO to a final concentration of (10-50 mM), depending upon solubility. Compounds were then diluted in ph...


US Patent US9718760 (2017)

More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens-Homo sapiens (Human))
BDBM264597
PNG
(US9718760, C152)
Show SMILES CCCCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C20H25F2NO7S2/c1-2-3-4-5-6-7-10-23(31(27,28)14-8-9-18(24)19(25)13-14)32(29,30)15-11-16(21)20(26)17(22)12-15/h8-9,11-13,24-26H,2-7,10H2,1H3
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 8.70E+4n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent


Assay Description
PAI-1 inhibitor compounds were dissolved in DMSO to a final concentration of (10-50 mM), depending upon solubility. Compounds were then diluted in ph...


US Patent US9718760 (2017)

More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens-Homo sapiens (Human))
BDBM264614
PNG
(US9718760, C158)
Show SMILES CCCCCCCCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C24H35NO8S2/c1-2-3-4-5-6-7-8-9-10-11-16-25(34(30,31)19-12-14-21(26)23(28)17-19)35(32,33)20-13-15-22(27)24(29)18-20/h12-15,17-18,26-29H,2-11,16H2,1H3
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 5.47E+5n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent


Assay Description
PAI-1 inhibitor compounds were dissolved in DMSO to a final concentration of (10-50 mM), depending upon solubility. Compounds were then diluted in ph...


US Patent US9718760 (2017)

More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens-Homo sapiens (Human))
BDBM264648
PNG
(US9718760, C161)
Show SMILES CCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C15H23NO4/c1-2-3-4-5-6-7-8-16-15(20)11-9-12(17)14(19)13(18)10-11/h9-10,17-19H,2-8H2,1H3,(H,16,20)
PDB
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UniChem
US Patent
n/an/a 1.67E+6n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent


Assay Description
PAI-1 inhibitor compounds were dissolved in DMSO to a final concentration of (10-50 mM), depending upon solubility. Compounds were then diluted in ph...


US Patent US9718760 (2017)

More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens-Homo sapiens (Human))
BDBM264598
PNG
(US9718760, C155)
Show SMILES CCCCCCCCN(S(=O)(=O)c1cc(F)c(O)c(F)c1)S(=O)(=O)c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C20H23F4NO6S2/c1-2-3-4-5-6-7-8-25(32(28,29)13-9-15(21)19(26)16(22)10-13)33(30,31)14-11-17(23)20(27)18(24)12-14/h9-12,26-27H,2-8H2,1H3
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.33E+6n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent


Assay Description
PAI-1 inhibitor compounds were dissolved in DMSO to a final concentration of (10-50 mM), depending upon solubility. Compounds were then diluted in ph...


US Patent US9718760 (2017)

More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens-Homo sapiens (Human))
BDBM264627
PNG
(US9718760, C160)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C13H13NO4S/c15-12-7-6-11(8-13(12)16)19(17,18)14-9-10-4-2-1-3-5-10/h1-8,14-16H,9H2
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.33E+6n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent


Assay Description
PAI-1 inhibitor compounds were dissolved in DMSO to a final concentration of (10-50 mM), depending upon solubility. Compounds were then diluted in ph...


US Patent US9718760 (2017)

More data for this
Ligand-Target Pair