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Compile Data Set for Download or QSAR

Found 180 hits Enz. Inhib. hit(s) with Target = 'Niemann-Pick C1-like protein 1'   
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 protein 1


(Homo sapiens)
BDBM50300992
PNG
((2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-3-[(S)-3-(4-Fluoro-...)
Show SMILES CS(=O)(=O)NCC#Cc1ccc(cc1)N1[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/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

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...


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


(Rattus norvegicus)
BDBM50300992
PNG
((2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-3-[(S)-3-(4-Fluoro-...)
Show SMILES CS(=O)(=O)NCC#Cc1ccc(cc1)N1[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/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
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Merck Research Laboratories

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...


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


(Rattus norvegicus)
BDBM50300992
PNG
((2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-3-[(S)-3-(4-Fluoro-...)
Show SMILES CS(=O)(=O)NCC#Cc1ccc(cc1)N1[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/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

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...


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


(Homo sapiens)
BDBM50300992
PNG
((2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-3-[(S)-3-(4-Fluoro-...)
Show SMILES CS(=O)(=O)NCC#Cc1ccc(cc1)N1[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/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

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...


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


(Homo sapiens)
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 7n/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...


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


(Rattus norvegicus)
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 16n/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...


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


(Homo sapiens)
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...


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


(Mus musculus)
BDBM50300992
PNG
((2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-3-[(S)-3-(4-Fluoro-...)
Show SMILES CS(=O)(=O)NCC#Cc1ccc(cc1)N1[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/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
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Merck Research Laboratories

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...


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


(Rattus norvegicus)
BDBM50300993
PNG
((2S,3S,4S,5R,6S)-6-{4-[(2S,3R)-3-[(3S)-3-(4-fluoro...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccccc1)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/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 127n/an/an/an/an/an/a



Merck Research Laboratories

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...


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


(Homo sapiens)
BDBM50300993
PNG
((2S,3S,4S,5R,6S)-6-{4-[(2S,3R)-3-[(3S)-3-(4-fluoro...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccccc1)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/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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Merck Research Laboratories

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...


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


(Rattus norvegicus)
BDBM50300993
PNG
((2S,3S,4S,5R,6S)-6-{4-[(2S,3R)-3-[(3S)-3-(4-fluoro...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccccc1)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/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 173n/an/an/an/an/an/a



Merck Research Laboratories

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...


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


(Homo sapiens)
BDBM50300993
PNG
((2S,3S,4S,5R,6S)-6-{4-[(2S,3R)-3-[(3S)-3-(4-fluoro...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccccc1)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/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Merck Research Laboratories

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...


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


(Homo sapiens)
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 300n/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...


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


(Homo sapiens)
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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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...


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


(Homo sapiens)
BDBM50258548
PNG
((1-(1-naphthoyl)-5-phenylpiperidin-3-yl)(spiro[ind...)
Show SMILES O=C(C1CC(CN(C1)C(=O)c1cccc2ccccc12)c1ccccc1)N1CCC2(CC1)C=Cc1ccccc21
Show InChI InChI=1S/C36H34N2O2/c39-34(37-21-19-36(20-22-37)18-17-28-12-5-7-16-33(28)36)30-23-29(26-9-2-1-3-10-26)24-38(25-30)35(40)32-15-8-13-27-11-4-6-14-31(27)32/h1-18,29-30H,19-25H2
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n/an/a 390n/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...


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


(Rattus norvegicus)
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 580n/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...


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


(Homo sapiens)
BDBM50332397
PNG
(2,2,6,6-tetramethylpiperidin-4-yl 2-(8-(4-cyclohex...)
Show SMILES CC1(C)CC(CC(C)(C)N1)OC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C37H50N4O4/c1-35(2)23-31(24-36(3,4)38-35)45-32(42)25-40-26-41(30-13-9-6-10-14-30)37(34(40)44)19-21-39(22-20-37)33(43)29-17-15-28(16-18-29)27-11-7-5-8-12-27/h6,9-10,13-18,27,31,38H,5,7-8,11-12,19-26H2,1-4H3
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n/an/a 600n/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...


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


(Homo sapiens)
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 660n/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...


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


(Homo sapiens)
BDBM50332389
PNG
(CHEMBL1632092 | ethyl 1-(2-(8-(4-cyclohexylbenzoyl...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C36H46N4O5/c1-2-45-34(43)30-17-21-37(22-18-30)32(41)25-39-26-40(31-11-7-4-8-12-31)36(35(39)44)19-23-38(24-20-36)33(42)29-15-13-28(14-16-29)27-9-5-3-6-10-27/h4,7-8,11-16,27,30H,2-3,5-6,9-10,17-26H2,1H3
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n/an/a 900n/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...


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


(Homo sapiens)
BDBM50332437
PNG
(CHEMBL1631064 | tert-butyl 4-(2-(8-(4-tert-butylbe...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C35H47N5O5/c1-33(2,3)27-14-12-26(13-15-27)30(42)37-18-16-35(17-19-37)31(43)39(25-40(35)28-10-8-7-9-11-28)24-29(41)36-20-22-38(23-21-36)32(44)45-34(4,5)6/h7-15H,16-25H2,1-6H3
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n/an/a 1.00E+3n/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...


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


(Homo sapiens)
BDBM50332404
PNG
(2-(8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-tr...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)NCCO)C2=O)c1ccccc1
Show InChI InChI=1S/C28H36N4O4/c1-27(2,3)22-11-9-21(10-12-22)25(35)30-16-13-28(14-17-30)26(36)31(19-24(34)29-15-18-33)20-32(28)23-7-5-4-6-8-23/h4-12,33H,13-20H2,1-3H3,(H,29,34)
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n/an/a 1.00E+3n/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...


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


(Homo sapiens)
BDBM50332446
PNG
(8-(4-cyclohexylbenzoyl)-3-(2-oxo-2-(piperidin-1-yl...)
Show SMILES O=C(CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O)N1CCCCC1
Show InChI InChI=1S/C33H42N4O3/c38-30(34-20-8-3-9-21-34)24-36-25-37(29-12-6-2-7-13-29)33(32(36)40)18-22-35(23-19-33)31(39)28-16-14-27(15-17-28)26-10-4-1-5-11-26/h2,6-7,12-17,26H,1,3-5,8-11,18-25H2
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n/an/a 1.10E+3n/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...


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


(Homo sapiens)
BDBM50332452
PNG
(8-(4-cyclohexylbenzoyl)-3-(2-(4-(hydroxymethyl)pip...)
Show SMILES OCC1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C34H44N4O4/c39-24-26-15-19-35(20-16-26)31(40)23-37-25-38(30-9-5-2-6-10-30)34(33(37)42)17-21-36(22-18-34)32(41)29-13-11-28(12-14-29)27-7-3-1-4-8-27/h2,5-6,9-14,26-27,39H,1,3-4,7-8,15-25H2
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n/an/a 1.10E+3n/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...


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


(Mus musculus)
BDBM50300993
PNG
((2S,3S,4S,5R,6S)-6-{4-[(2S,3R)-3-[(3S)-3-(4-fluoro...)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccccc1)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/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

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...


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


(Homo sapiens)
BDBM50332396
PNG
(2,2,6,6-tetramethylpiperidin-4-yl 2-(8-(4-tert-but...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C2=O)c1ccccc1
Show InChI InChI=1S/C35H48N4O4/c1-32(2,3)26-15-13-25(14-16-26)30(41)37-19-17-35(18-20-37)31(42)38(24-39(35)27-11-9-8-10-12-27)23-29(40)43-28-21-33(4,5)36-34(6,7)22-28/h8-16,28,36H,17-24H2,1-7H3
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n/an/a 1.30E+3n/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...


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


(Homo sapiens)
BDBM50332429
PNG
(CHEMBL1631046 | tert-butyl(2-(8-(4-cyclohexylbenzo...)
Show SMILES CC(C)(C)OC(=O)NCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C34H45N5O5/c1-33(2,3)44-32(43)36-23-35-29(40)22-38-24-39(28-12-8-5-9-13-28)34(31(38)42)18-20-37(21-19-34)30(41)27-16-14-26(15-17-27)25-10-6-4-7-11-25/h5,8-9,12-17,25H,4,6-7,10-11,18-24H2,1-3H3,(H,35,40)(H,36,43)
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n/an/a 1.70E+3n/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...


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


(Homo sapiens)
BDBM50332426
PNG
(2-(8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-tr...)
Show SMILES OCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C30H38N4O4/c35-20-17-31-27(36)21-33-22-34(26-9-5-2-6-10-26)30(29(33)38)15-18-32(19-16-30)28(37)25-13-11-24(12-14-25)23-7-3-1-4-8-23/h2,5-6,9-14,23,35H,1,3-4,7-8,15-22H2,(H,31,36)
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n/an/a 2.00E+3n/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...


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


(Homo sapiens)
BDBM50332435
PNG
(2-(8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-tr...)
Show SMILES CS(=O)(=O)NCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C31H41N5O5S/c1-42(40,41)33-19-18-32-28(37)22-35-23-36(27-10-6-3-7-11-27)31(30(35)39)16-20-34(21-17-31)29(38)26-14-12-25(13-15-26)24-8-4-2-5-9-24/h3,6-7,10-15,24,33H,2,4-5,8-9,16-23H2,1H3,(H,32,37)
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n/an/a 2.10E+3n/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...


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


(Homo sapiens)
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 2.50E+3n/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...


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


(Homo sapiens)
BDBM50332400
PNG
(8-(4-tert-butylbenzoyl)-3-(2-(4-(1,3-diethyl-4-met...)
Show SMILES CCc1nn(CC)c(C2CCN(CC2)C(=O)CN2CN(c3ccccc3)C3(CCN(CC3)C(=O)c3ccc(cc3)C(C)(C)C)C2=O)c1C
Show InChI InChI=1S/C39H52N6O3/c1-7-33-28(3)35(45(8-2)40-33)29-18-22-41(23-19-29)34(46)26-43-27-44(32-12-10-9-11-13-32)39(37(43)48)20-24-42(25-21-39)36(47)30-14-16-31(17-15-30)38(4,5)6/h9-17,29H,7-8,18-27H2,1-6H3
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n/an/a 2.50E+3n/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...


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


(Homo sapiens)
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 2.50E+3n/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...


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


(Homo sapiens)
BDBM50332385
PNG
(CHEMBL1632088 | tert-butyl(1-(2-(8-(4-cyclohexylbe...)
Show SMILES CC(C)(C)OC(=O)NCC1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C39H53N5O5/c1-38(2,3)49-37(48)40-26-29-18-22-41(23-19-29)34(45)27-43-28-44(33-12-8-5-9-13-33)39(36(43)47)20-24-42(25-21-39)35(46)32-16-14-31(15-17-32)30-10-6-4-7-11-30/h5,8-9,12-17,29-30H,4,6-7,10-11,18-28H2,1-3H3,(H,40,48)
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n/an/a 2.50E+3n/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...


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


(Homo sapiens)
BDBM50332424
PNG
(CHEMBL1631042 | methyl 4-(2-(8-(4-cyclohexylbenzoy...)
Show SMILES COC(=O)CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C33H42N4O5/c1-42-30(39)13-8-20-34-29(38)23-36-24-37(28-11-6-3-7-12-28)33(32(36)41)18-21-35(22-19-33)31(40)27-16-14-26(15-17-27)25-9-4-2-5-10-25/h3,6-7,11-12,14-17,25H,2,4-5,8-10,13,18-24H2,1H3,(H,34,38)
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n/an/a 2.50E+3n/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...


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


(Homo sapiens)
BDBM50332453
PNG
(8-(4-tert-butylbenzoyl)-3-(2-(4-(2-hydroxyethyl)pi...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)N1CCC(CCO)CC1)C2=O)c1ccccc1
Show InChI InChI=1S/C33H44N4O4/c1-32(2,3)27-11-9-26(10-12-27)30(40)35-20-16-33(17-21-35)31(41)36(24-37(33)28-7-5-4-6-8-28)23-29(39)34-18-13-25(14-19-34)15-22-38/h4-12,25,38H,13-24H2,1-3H3
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n/an/a 2.60E+3n/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...


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


(Homo sapiens)
BDBM50332450
PNG
(8-(4-cyclohexylbenzoyl)-3-(2-(3-ethylpiperidin-1-y...)
Show SMILES CCC1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C35H46N4O3/c1-2-27-10-9-21-37(24-27)32(40)25-38-26-39(31-13-7-4-8-14-31)35(34(38)42)19-22-36(23-20-35)33(41)30-17-15-29(16-18-30)28-11-5-3-6-12-28/h4,7-8,13-18,27-28H,2-3,5-6,9-12,19-26H2,1H3
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n/an/a 2.60E+3n/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...


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


(Homo sapiens)
BDBM50332395
PNG
(1-(2-(8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8...)
Show SMILES NC(=O)C1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C34H43N5O4/c35-31(41)28-10-7-19-37(22-28)30(40)23-38-24-39(29-11-5-2-6-12-29)34(33(38)43)17-20-36(21-18-34)32(42)27-15-13-26(14-16-27)25-8-3-1-4-9-25/h2,5-6,11-16,25,28H,1,3-4,7-10,17-24H2,(H2,35,41)
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n/an/a 3.10E+3n/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...


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


(Homo sapiens)
BDBM50332434
PNG
(CHEMBL1631057 | N-(3-aminopropyl)-2-(8-(4-cyclohex...)
Show SMILES NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C31H41N5O3/c32-18-7-19-33-28(37)22-35-23-36(27-10-5-2-6-11-27)31(30(35)39)16-20-34(21-17-31)29(38)26-14-12-25(13-15-26)24-8-3-1-4-9-24/h2,5-6,10-15,24H,1,3-4,7-9,16-23,32H2,(H,33,37)
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n/an/a 3.10E+3n/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...


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


(Homo sapiens)
BDBM50332388
PNG
(CHEMBL1632091 | ethyl 1-(2-(8-(4-tert-butylbenzoyl...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C34H44N4O5/c1-5-43-31(41)26-15-19-35(20-16-26)29(39)23-37-24-38(28-9-7-6-8-10-28)34(32(37)42)17-21-36(22-18-34)30(40)25-11-13-27(14-12-25)33(2,3)4/h6-14,26H,5,15-24H2,1-4H3
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n/an/a 3.10E+3n/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...


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


(Homo sapiens)
BDBM50332417
PNG
(2-(8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-tr...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)NCNS(C)(=O)=O)C2=O)c1ccccc1
Show InChI InChI=1S/C28H37N5O5S/c1-27(2,3)22-12-10-21(11-13-22)25(35)31-16-14-28(15-17-31)26(36)32(18-24(34)29-19-30-39(4,37)38)20-33(28)23-8-6-5-7-9-23/h5-13,30H,14-20H2,1-4H3,(H,29,34)
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n/an/a 3.20E+3n/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...


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


(Homo sapiens)
BDBM50332393
PNG
(1-(2-(8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8...)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C38H51N5O4/c1-3-39(4-2)36(46)32-14-11-23-41(26-32)34(44)27-42-28-43(33-15-9-6-10-16-33)38(37(42)47)21-24-40(25-22-38)35(45)31-19-17-30(18-20-31)29-12-7-5-8-13-29/h6,9-10,15-20,29,32H,3-5,7-8,11-14,21-28H2,1-2H3
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n/an/a 3.30E+3n/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...


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


(Homo sapiens)
BDBM50332438
PNG
(CHEMBL1631065 | tert-butyl 4-(2-(8-(4-cyclohexylbe...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C37H49N5O5/c1-36(2,3)47-35(46)40-24-22-38(23-25-40)32(43)26-41-27-42(31-12-8-5-9-13-31)37(34(41)45)18-20-39(21-19-37)33(44)30-16-14-29(15-17-30)28-10-6-4-7-11-28/h5,8-9,12-17,28H,4,6-7,10-11,18-27H2,1-3H3
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n/an/a 3.50E+3n/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...


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


(Homo sapiens)
BDBM50332448
PNG
(8-(4-cyclohexylbenzoyl)-3-(2-(3-methylpiperidin-1-...)
Show SMILES CC1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C34H44N4O3/c1-26-9-8-20-36(23-26)31(39)24-37-25-38(30-12-6-3-7-13-30)34(33(37)41)18-21-35(22-19-34)32(40)29-16-14-28(15-17-29)27-10-4-2-5-11-27/h3,6-7,12-17,26-27H,2,4-5,8-11,18-25H2,1H3
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n/an/a 3.60E+3n/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...


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


(Homo sapiens)
BDBM50332422
PNG
(CHEMBL1631040 | methyl 2-(2-(8-(4-cyclohexylbenzoy...)
Show SMILES COC(=O)CNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C31H38N4O5/c1-40-28(37)20-32-27(36)21-34-22-35(26-10-6-3-7-11-26)31(30(34)39)16-18-33(19-17-31)29(38)25-14-12-24(13-15-25)23-8-4-2-5-9-23/h3,6-7,10-15,23H,2,4-5,8-9,16-22H2,1H3,(H,32,36)
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n/an/a 3.70E+3n/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...


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


(Homo sapiens)
BDBM50332433
PNG
(CHEMBL1631056 | N-(2-aminoethyl)-2-(8-(4-cyclohexy...)
Show SMILES NCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C30H39N5O3/c31-17-18-32-27(36)21-34-22-35(26-9-5-2-6-10-26)30(29(34)38)15-19-33(20-16-30)28(37)25-13-11-24(12-14-25)23-7-3-1-4-8-23/h2,5-6,9-14,23H,1,3-4,7-8,15-22,31H2,(H,32,36)
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n/an/a 3.80E+3n/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...


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


(Homo sapiens)
BDBM50332436
PNG
(2-(8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-tr...)
Show SMILES CS(=O)(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C32H43N5O5S/c1-43(41,42)34-20-8-19-33-29(38)23-36-24-37(28-11-6-3-7-12-28)32(31(36)40)17-21-35(22-18-32)30(39)27-15-13-26(14-16-27)25-9-4-2-5-10-25/h3,6-7,11-16,25,34H,2,4-5,8-10,17-24H2,1H3,(H,33,38)
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n/an/a 3.80E+3n/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...


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


(Homo sapiens)
BDBM50332387
PNG
(CHEMBL1632090 | tert-butyl(1-(2-(8-(4-cyclohexylbe...)
Show SMILES CC(C)(C)OC(=O)NCC1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
Show InChI InChI=1S/C39H53N5O5/c1-38(2,3)49-37(48)40-25-29-11-10-22-42(26-29)34(45)27-43-28-44(33-14-8-5-9-15-33)39(36(43)47)20-23-41(24-21-39)35(46)32-18-16-31(17-19-32)30-12-6-4-7-13-30/h5,8-9,14-19,29-30H,4,6-7,10-13,20-28H2,1-3H3,(H,40,48)
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n/an/a 3.80E+3n/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...


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


(Homo sapiens)
BDBM50332449
PNG
(8-(4-tert-butylbenzoyl)-3-(2-(3-ethylpiperidin-1-y...)
Show SMILES CCC1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C33H44N4O3/c1-5-25-10-9-19-35(22-25)29(38)23-36-24-37(28-11-7-6-8-12-28)33(31(36)40)17-20-34(21-18-33)30(39)26-13-15-27(16-14-26)32(2,3)4/h6-8,11-16,25H,5,9-10,17-24H2,1-4H3
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n/an/a 3.90E+3n/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...


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


(Homo sapiens)
BDBM50332451
PNG
(8-(4-tert-butylbenzoyl)-3-(2-(4-(hydroxymethyl)pip...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)N1CCC(CO)CC1)C2=O)c1ccccc1
Show InChI InChI=1S/C32H42N4O4/c1-31(2,3)26-11-9-25(10-12-26)29(39)34-19-15-32(16-20-34)30(40)35(23-36(32)27-7-5-4-6-8-27)21-28(38)33-17-13-24(22-37)14-18-33/h4-12,24,37H,13-23H2,1-3H3
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n/an/a 4.00E+3n/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...


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


(Homo sapiens)
BDBM50332384
PNG
(CHEMBL1632087 | tert-butyl(1-(2-(8-(4-tert-butylbe...)
Show SMILES CC(C)(C)OC(=O)NCC1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C37H51N5O5/c1-35(2,3)29-14-12-28(13-15-29)32(44)40-22-18-37(19-23-40)33(45)41(26-42(37)30-10-8-7-9-11-30)25-31(43)39-20-16-27(17-21-39)24-38-34(46)47-36(4,5)6/h7-15,27H,16-26H2,1-6H3,(H,38,46)
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n/an/a 4.20E+3n/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...


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


(Homo sapiens)
BDBM50332382
PNG
(CHEMBL1631031 | tert-butyl 1-(2-(8-(4-tert-butylbe...)
Show SMILES CC(C)(C)OC(=O)NC1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C36H49N5O5/c1-34(2,3)27-16-14-26(15-17-27)31(43)38-21-18-36(19-22-38)32(44)40(25-41(36)29-12-8-7-9-13-29)24-30(42)39-20-10-11-28(23-39)37-33(45)46-35(4,5)6/h7-9,12-17,28H,10-11,18-25H2,1-6H3,(H,37,45)
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n/an/a 4.20E+3n/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...


Citation and Details
More data for this
Ligand-Target Pair
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