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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Niemann-Pick C1-like 1 protein'   
Target
(Institution)
LigandTarget
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
Niemann-Pick C1-like 1 protein


(Canis familiaris)
BDBM50258479
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorop...)
Show SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1
Show InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Macaca mulatta)
BDBM50258479
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorop...)
Show SMILES CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1
Show InChI InChI=1S/C28H31FN2O11S/c1-43(39,40)30-13-2-14-31-21(19(26(31)36)11-12-20(32)15-3-7-17(29)8-4-15)16-5-9-18(10-6-16)41-28-24(35)22(33)23(34)25(42-28)27(37)38/h3-10,19-25,28,30,32-35H,11-13H2,1H3,(H,37,38)/t19-,20+,21-,22+,23+,24-,25+,28-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Macaca mulatta)
BDBM50240720
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Canis familiaris)
BDBM50240720
PNG
((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Macaca mulatta)
BDBM50258510
PNG
(8-(4-tert-butylbenzoyl)-3-(2-oxo-2-(piperidin-1-yl...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)N1CCCCC1)C2=O)c1ccccc1
Show InChI InChI=1S/C31H40N4O3/c1-30(2,3)25-14-12-24(13-15-25)28(37)33-20-16-31(17-21-33)29(38)34(22-27(36)32-18-8-5-9-19-32)23-35(31)26-10-6-4-7-11-26/h4,6-7,10-15H,5,8-9,16-23H2,1-3H3
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n/an/a 7.70E+4n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Macaca mulatta)
BDBM50258480
PNG
(((2S,4S)-1-benzoyl-4-phenylpyrrolidin-2-yl)(spiro[...)
Show SMILES O=C([C@@H]1C[C@H](CN1C(=O)c1ccccc1)c1ccccc1)N1CCC2(CC1)C=Cc1ccccc21
Show InChI InChI=1S/C31H30N2O2/c34-29(25-12-5-2-6-13-25)33-22-26(23-9-3-1-4-10-23)21-28(33)30(35)32-19-17-31(18-20-32)16-15-24-11-7-8-14-27(24)31/h1-16,26,28H,17-22H2/t26-,28+/m1/s1
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n/an/a 1.46E+5n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Canis familiaris)
BDBM50258510
PNG
(8-(4-tert-butylbenzoyl)-3-(2-oxo-2-(piperidin-1-yl...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)N1CCCCC1)C2=O)c1ccccc1
Show InChI InChI=1S/C31H40N4O3/c1-30(2,3)25-14-12-24(13-15-25)28(37)33-20-16-31(17-21-33)29(38)34(22-27(36)32-18-8-5-9-19-32)23-35(31)26-10-6-4-7-11-26/h4,6-7,10-15H,5,8-9,16-23H2,1-3H3
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n/an/a 1.70E+5n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair
Niemann-Pick C1-like 1 protein


(Canis familiaris)
BDBM50258480
PNG
(((2S,4S)-1-benzoyl-4-phenylpyrrolidin-2-yl)(spiro[...)
Show SMILES O=C([C@@H]1C[C@H](CN1C(=O)c1ccccc1)c1ccccc1)N1CCC2(CC1)C=Cc1ccccc21
Show InChI InChI=1S/C31H30N2O2/c34-29(25-12-5-2-6-13-25)33-22-26(23-9-3-1-4-10-23)21-28(33)30(35)32-19-17-31(18-20-32)16-15-24-11-7-8-14-27(24)31/h1-16,26,28H,17-22H2/t26-,28+/m1/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Merck & Co

Curated by ChEMBL


Assay Description
Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz...


Bioorg Med Chem Lett 19: 2965-8 (2009)

More data for this
Ligand-Target Pair