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Patent code US10246425

Compile Data Set for Download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372436
PNG
(3,5-diamino-N-(N-(4-(4-((S)-4-amino-3-(3-(hexyl((2...)
Show SMILES CCCCCCN(CCCN[C@@H](CCc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C35H59ClN10O7/c1-2-3-4-7-18-46(20-25(48)28(50)29(51)26(49)21-47)19-8-17-41-24(33(39)52)15-14-23-12-10-22(11-13-23)9-5-6-16-42-35(40)45-34(53)27-31(37)44-32(38)30(36)43-27/h10-13,24-26,28-29,41,47-51H,2-9,14-21H2,1H3,(H2,39,52)(H4,37,38,44)(H3,40,42,45,53)/t24-,25-,26+,28+,29+/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.60n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372443
PNG
(US10246425, Compound XVII-d)
Show SMILES CCCCCCN(CCCN[C@@H](Cc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1/C34H57ClN10O7/c1-2-3-4-7-16-45(19-24(47)27(49)28(50)25(48)20-46)17-8-15-40-23(32(38)51)18-22-12-10-21(11-13-22)9-5-6-14-41-34(39)44-33(52)26-30(36)43-31(37)29(35)42-26/h10-13,23-25,27-28,40,46-50H,2-9,14-20H2,1H3,(H2,38,51)(H4,36,37,43)(H3,39,41,44,52)/t23-,24-,25+,27+,28+/s2
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.90n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372448
PNG
(3,5-diamino-N-(N-(4-(4-((S)-3-amino-2-(3-(bis((2S,...)
Show SMILES NC(=O)[C@H](Cc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)c2CCCCc12)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H63ClN10O12/c39-33-35(41)47-34(40)28(46-33)37(61)48-38(43)45-11-4-3-6-19-9-10-20(22-8-2-1-7-21(19)22)14-23(36(42)60)44-12-5-13-49(15-24(52)29(56)31(58)26(54)17-50)16-25(53)30(57)32(59)27(55)18-51/h9-10,23-27,29-32,44,50-59H,1-8,11-18H2,(H2,42,60)(H4,40,41,47)(H3,43,45,48,61)/t23-,24-,25-,26+,27+,29+,30+,31+,32+/m0/s1
PDB

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PC sid
UniChem
US Patent
n/an/a 5.5n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372440
PNG
(3,5-diamino-N-(N-(4-(6-((S)-4-amino-3-(3-(hexyl((2...)
Show SMILES CCCCCCN(CCCN[C@@H](CCc1ccc2cc(CCCCNC(=N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C39H61ClN10O7/c1-2-3-4-7-18-50(22-29(52)32(54)33(55)30(53)23-51)19-8-17-45-28(37(43)56)15-12-25-11-14-26-20-24(10-13-27(26)21-25)9-5-6-16-46-39(44)49-38(57)31-35(41)48-36(42)34(40)47-31/h10-11,13-14,20-21,28-30,32-33,45,51-55H,2-9,12,15-19,22-23H2,1H3,(H2,43,56)(H4,41,42,48)(H3,44,46,49,57)/t28-,29-,30+,32+,33+/m0/s1
PDB

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PC sid
UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372441
PNG
(3,5-diamino-N-(N-(4-(4-((S)-4-amino-3-(3-(bis((2S,...)
Show SMILES NC(=O)[C@H](CCc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)c2CCCCc12)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C39H65ClN10O12/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-13-4-3-6-20-9-10-21(23-8-2-1-7-22(20)23)11-12-24(37(43)61)45-14-5-15-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52/h9-10,24-28,30-33,45,51-60H,1-8,11-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62)/t24-,25-,26-,27+,28+,30+,31+,32+,33+/m0/s1
PDB

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UniChem
US Patent
n/an/a 7.30n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372449
PNG
(3,5-diamino-N-(N-(4-(4-((S)-3-amino-2-(3-(hexyl((2...)
Show SMILES CCCCCCN(CCCN[C@@H](Cc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)c2CCCCc12)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H63ClN10O7/c1-2-3-4-9-18-49(21-28(51)31(53)32(54)29(52)22-50)19-10-17-44-27(36(42)55)20-24-15-14-23(25-12-5-6-13-26(24)25)11-7-8-16-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h14-15,27-29,31-32,44,50-54H,2-13,16-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56)/t27-,28-,29+,31+,32+/m0/s1
PDB

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PC sid
UniChem
US Patent
n/an/a 8.40n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372445
PNG
(3,5-diamino-N-(N-(4-(4-((S)-3-amino-2-(3-(hexyl((2...)
Show SMILES CCCCCCN(CCCN[C@@H](Cc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H59ClN10O7/c1-2-3-4-9-18-49(21-28(51)31(53)32(54)29(52)22-50)19-10-17-44-27(36(42)55)20-24-15-14-23(25-12-5-6-13-26(24)25)11-7-8-16-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h5-6,12-15,27-29,31-32,44,50-54H,2-4,7-11,16-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56)/t27-,28-,29+,31+,32+/m0/s1
PDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 8.80n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372435
PNG
(3,5-diamino-N-(N-(4-(4-((S)-4-amino-3-(3-(bis((2S,...)
Show SMILES NC(=O)[C@H](CCc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C35H59ClN10O12/c36-30-32(38)44-31(37)25(43-30)34(58)45-35(40)42-11-2-1-4-18-5-7-19(8-6-18)9-10-20(33(39)57)41-12-3-13-46(14-21(49)26(53)28(55)23(51)16-47)15-22(50)27(54)29(56)24(52)17-48/h5-8,20-24,26-29,41,47-56H,1-4,9-17H2,(H2,39,57)(H4,37,38,44)(H3,40,42,45,58)/t20-,21-,22-,23+,24+,26+,27+,28+,29+/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 10.6n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372447
PNG
(3,5-diamino-N-(N-(4-(6-((S)-3-amino-2-(3-(hexyl((2...)
Show SMILES CCCCCCN(CCCN[C@@H](Cc1ccc2cc(CCCCNC(=N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H59ClN10O7/c1-2-3-4-7-16-49(21-28(51)31(53)32(54)29(52)22-50)17-8-15-44-27(36(42)55)20-24-11-13-25-18-23(10-12-26(25)19-24)9-5-6-14-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h10-13,18-19,27-29,31-32,44,50-54H,2-9,14-17,20-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56)/t27-,28-,29+,31+,32+/m0/s1
PDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 11.3n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372439
PNG
(3,5-diamino-N-(N-(4-(6-((S)-4-amino-3-(3-(bis((2S,...)
Show SMILES NC(=O)[C@H](CCc1ccc2cc(CCCCNC(=N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C39H61ClN10O12/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-11-2-1-4-20-5-8-23-15-21(6-9-22(23)14-20)7-10-24(37(43)61)45-12-3-13-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52/h5-6,8-9,14-15,24-28,30-33,45,51-60H,1-4,7,10-13,16-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62)/t24-,25-,26-,27+,28+,30+,31+,32+,33+/m0/s1
PDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 12.5n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372438
PNG
(3,5-diamino-N-(N-(4-(4-((S)-4-amino-3-(3-(hexyl((2...)
Show SMILES CCCCCCN(CCCN[C@@H](CCc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C39H61ClN10O7/c1-2-3-4-9-20-50(22-29(52)32(54)33(55)30(53)23-51)21-10-19-45-28(37(43)56)17-16-25-15-14-24(26-12-5-6-13-27(25)26)11-7-8-18-46-39(44)49-38(57)31-35(41)48-36(42)34(40)47-31/h5-6,12-15,28-30,32-33,45,51-55H,2-4,7-11,16-23H2,1H3,(H2,43,56)(H4,41,42,48)(H3,44,46,49,57)/t28-,29-,30+,32+,33+/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 14.3n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372437
PNG
(3,5-diamino-N-(N-(4-(4-((S)-4-amino-3-(3-(bis((2S,...)
Show SMILES NC(=O)[C@H](CCc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C39H61ClN10O12/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-13-4-3-6-20-9-10-21(23-8-2-1-7-22(20)23)11-12-24(37(43)61)45-14-5-15-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52/h1-2,7-10,24-28,30-33,45,51-60H,3-6,11-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62)/t24-,25-,26-,27+,28+,30+,31+,32+,33+/m0/s1
PDB

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US Patent
n/an/a 24n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372446
PNG
(3,5-diamino-N-(N-(4-(6-((S)-3-amino-2-(3-(bis((2S,...)
Show SMILES NC(=O)[C@H](Cc1ccc2cc(CCCCNC(=N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H59ClN10O12/c39-33-35(41)47-34(40)28(46-33)37(61)48-38(43)45-9-2-1-4-19-5-7-22-13-20(6-8-21(22)12-19)14-23(36(42)60)44-10-3-11-49(15-24(52)29(56)31(58)26(54)17-50)16-25(53)30(57)32(59)27(55)18-51/h5-8,12-13,23-27,29-32,44,50-59H,1-4,9-11,14-18H2,(H2,42,60)(H4,40,41,47)(H3,43,45,48,61)/t23-,24-,25-,26+,27+,29+,30+,31+,32+/m0/s1
PDB

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UniChem
US Patent
n/an/a 27.4n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372442
PNG
(US10246425, Compound XVI-ee)
Show SMILES NC(=O)[C@H](Cc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1/C34H57ClN10O12/c35-29-31(37)43-30(36)24(42-29)33(57)44-34(39)41-9-2-1-4-17-5-7-18(8-6-17)12-19(32(38)56)40-10-3-11-45(13-20(48)25(52)27(54)22(50)15-46)14-21(49)26(53)28(55)23(51)16-47/h5-8,19-23,25-28,40,46-55H,1-4,9-16H2,(H2,38,56)(H4,36,37,43)(H3,39,41,44,57)/t19-,20-,21-,22+,23+,25+,26+,27+,28+/s2
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 35.6n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM372444
PNG
(3,5-diamino-N-(N-(4-(4-((S)-3-amino-2-(3-(bis((2S,...)
Show SMILES NC(=O)[C@H](Cc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C38H59ClN10O12/c39-33-35(41)47-34(40)28(46-33)37(61)48-38(43)45-11-4-3-6-19-9-10-20(22-8-2-1-7-21(19)22)14-23(36(42)60)44-12-5-13-49(15-24(52)29(56)31(58)26(54)17-50)16-25(53)30(57)32(59)27(55)18-51/h1-2,7-10,23-27,29-32,44,50-59H,3-6,11-18H2,(H2,42,60)(H4,40,41,47)(H3,43,45,48,61)/t23-,24-,25-,26+,27+,29+,30+,31+,32+/m0/s1
PDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 40.8n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM16173
PNG
(3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinam...)
Show SMILES NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Show InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
PDB

KEGG

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B.MOAD
DrugBank
GoogleScholar
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CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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US Patent
n/an/a 781n/an/an/an/an/an/a



Parion Sciences, Inc.

US Patent


Assay Description
One assay used to assess mechanism of action and/or potency of the compounds of the present invention involves the determination of lumenal drug inhi...


US Patent US10246425 (2019)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%