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Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with Target = 'Niemann-Pick C1-like protein 1' AND taxid = 10116   
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


(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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180n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371521
PNG
(EZETIMIBE)
Show SMILES O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
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200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371519
PNG
(CHEMBL271655)
Show SMILES COc1ccc([C@@H]2[C@H](OC(=O)N2c2cccc(F)c2)C(=O)N(C)Cc2ccc(F)cc2)c(O)c1
Show InChI InChI=1S/C25H22F2N2O5/c1-28(14-15-6-8-16(26)9-7-15)24(31)23-22(20-11-10-19(33-2)13-21(20)30)29(25(32)34-23)18-5-3-4-17(27)12-18/h3-13,22-23,30H,14H2,1-2H3/t22-,23+/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371538
PNG
(CHEMBL271634)
Show SMILES COc1ccc([C@@H]2[C@H](OC(=O)N2c2cccc(F)c2)[C@H](O)CCc2ccccc2)c(O)c1
Show InChI InChI=1S/C25H24FNO5/c1-31-19-11-12-20(22(29)15-19)23-24(21(28)13-10-16-6-3-2-4-7-16)32-25(30)27(23)18-9-5-8-17(26)14-18/h2-9,11-12,14-15,21,23-24,28-29H,10,13H2,1H3/t21-,23-,24-/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371523
PNG
(CHEMBL258358)
Show SMILES COc1ccc([C@@H]2[C@H](OC(=O)N2c2cccc(F)c2)C(=O)N2CCc3ccccc3C2)c(O)c1
Show InChI InChI=1S/C26H23FN2O5/c1-33-20-9-10-21(22(30)14-20)23-24(34-26(32)29(23)19-8-4-7-18(27)13-19)25(31)28-12-11-16-5-2-3-6-17(16)15-28/h2-10,13-14,23-24,30H,11-12,15H2,1H3/t23-,24+/m1/s1
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3.60E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371520
PNG
(CHEMBL257848)
Show SMILES COc1ccc([C@@H]2[C@H](OC(=O)N2c2ccc(F)cc2)[C@H](O)CCc2ccccc2)c(O)c1
Show InChI InChI=1S/C25H24FNO5/c1-31-19-12-13-20(22(29)15-19)23-24(21(28)14-7-16-5-3-2-4-6-16)32-25(30)27(23)18-10-8-17(26)9-11-18/h2-6,8-13,15,21,23-24,28-29H,7,14H2,1H3/t21-,23-,24-/m1/s1
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4.80E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371537
PNG
(CHEMBL402421)
Show SMILES COc1cccc([C@@H]2[C@H](OC(=O)N2c2cccc(F)c2)[C@H](O)CCc2ccccc2)c1O
Show InChI InChI=1S/C25H24FNO5/c1-31-21-12-6-11-19(23(21)29)22-24(20(28)14-13-16-7-3-2-4-8-16)32-25(30)27(22)18-10-5-9-17(26)15-18/h2-12,15,20,22,24,28-29H,13-14H2,1H3/t20-,22-,24-/m1/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371542
PNG
(CHEMBL439420)
Show SMILES COc1cccc(OC[C@@H](O)[C@H]2OC(=O)N([C@@H]2c2ccc(OC)cc2O)c2cccc(F)c2)c1
Show InChI InChI=1S/C25H24FNO7/c1-31-17-7-4-8-19(12-17)33-14-22(29)24-23(20-10-9-18(32-2)13-21(20)28)27(25(30)34-24)16-6-3-5-15(26)11-16/h3-13,22-24,28-29H,14H2,1-2H3/t22-,23-,24-/m1/s1
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8.70E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371528
PNG
(CHEMBL257850)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1O)c1ccc(F)cc1
Show InChI InChI=1S/C24H22FNO5/c25-16-7-9-17(10-8-16)26-22(19-12-11-18(27)14-21(19)29)23(31-24(26)30)20(28)13-6-15-4-2-1-3-5-15/h1-5,7-12,14,20,22-23,27-29H,6,13H2/t20-,22-,23-/m1/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371533
PNG
(CHEMBL258061)
Show SMILES O[C@@H](CC[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H21F2NO4/c25-17-5-1-15(2-6-17)21(29)13-14-22-23(16-3-11-20(28)12-4-16)27(24(30)31-22)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23+/m0/s1
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9.90E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371524
PNG
(CHEMBL271635)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1cccc(F)c1
Show InChI InChI=1S/C24H22FNO4/c25-18-7-4-8-19(15-18)26-22(17-10-12-20(27)13-11-17)23(30-24(26)29)21(28)14-9-16-5-2-1-3-6-16/h1-8,10-13,15,21-23,27-28H,9,14H2/t21-,22-,23-/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371517
PNG
(CHEMBL256248)
Show SMILES COc1cccc(CN(C)C(=O)[C@H]2OC(=O)N([C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H23FN2O5/c1-27(15-16-4-3-5-21(14-16)32-2)24(30)23-22(17-6-12-20(29)13-7-17)28(25(31)33-23)19-10-8-18(26)9-11-19/h3-14,22-23,29H,15H2,1-2H3/t22-,23+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371530
PNG
(CHEMBL258143)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1ccccc1O)c1ccc(F)cc1
Show InChI InChI=1S/C24H22FNO4/c25-17-11-13-18(14-12-17)26-22(19-8-4-5-9-20(19)27)23(30-24(26)29)21(28)15-10-16-6-2-1-3-7-16/h1-9,11-14,21-23,27-28H,10,15H2/t21-,22-,23-/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371527
PNG
(CHEMBL271865)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F2N2O4/c1-27(14-15-2-6-17(25)7-3-15)23(30)22-21(16-4-12-20(29)13-5-16)28(24(31)32-22)19-10-8-18(26)9-11-19/h2-13,21-22,29H,14H2,1H3/t21-,22+/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371543
PNG
(CHEMBL272091)
Show SMILES COc1cccc(OC[C@@H](O)[C@H]2OC(=O)N([C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)c1
Show InChI InChI=1S/C24H22FNO6/c1-30-19-3-2-4-20(13-19)31-14-21(28)23-22(15-5-11-18(27)12-6-15)26(24(29)32-23)17-9-7-16(25)8-10-17/h2-13,21-23,27-28H,14H2,1H3/t21-,22-,23-/m1/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371534
PNG
(CHEMBL257474)
Show SMILES Cc1ccc([C@@H]2[C@H](OC(=O)N2c2cccc(F)c2)[C@H](O)CCc2ccccc2)c(O)c1
Show InChI InChI=1S/C25H24FNO4/c1-16-10-12-20(22(29)14-16)23-24(21(28)13-11-17-6-3-2-4-7-17)31-25(30)27(23)19-9-5-8-18(26)15-19/h2-10,12,14-15,21,23-24,28-29H,11,13H2,1H3/t21-,23-,24-/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371535
PNG
(CHEMBL257095)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1cc(F)ccc1O)c1cccc(F)c1
Show InChI InChI=1S/C24H21F2NO4/c25-16-7-4-8-18(13-16)27-22(19-14-17(26)10-12-20(19)28)23(31-24(27)30)21(29)11-9-15-5-2-1-3-6-15/h1-8,10,12-14,21-23,28-29H,9,11H2/t21-,22-,23-/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371536
PNG
(CHEMBL430216)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1ccc(F)cc1O)c1cccc(F)c1
Show InChI InChI=1S/C24H21F2NO4/c25-16-7-4-8-18(13-16)27-22(19-11-10-17(26)14-21(19)29)23(31-24(27)30)20(28)12-9-15-5-2-1-3-6-15/h1-8,10-11,13-14,20,22-23,28-29H,9,12H2/t20-,22-,23-/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371541
PNG
(CHEMBL404200)
Show SMILES O[C@H](CNc1ccc(F)cc1)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N2O4/c24-15-3-7-17(8-4-15)26-13-20(29)22-21(14-1-11-19(28)12-2-14)27(23(30)31-22)18-9-5-16(25)6-10-18/h1-12,20-22,26,28-29H,13H2/t20-,21-,22-/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371529
PNG
(CHEMBL271856)
Show SMILES O[C@H](COc1ccc(F)cc1)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H19F2NO5/c24-15-3-7-17(8-4-15)26-21(14-1-9-18(27)10-2-14)22(31-23(26)29)20(28)13-30-19-11-5-16(25)6-12-19/h1-12,20-22,27-28H,13H2/t20-,21-,22-/m1/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371546
PNG
(CHEMBL429751)
Show SMILES COc1ccc([C@@H]2[C@H](OC(=O)N2c2cccc(F)c2)[C@H](O)COc2ccc(F)cc2)c(O)c1
Show InChI InChI=1S/C24H21F2NO6/c1-31-18-9-10-19(20(28)12-18)22-23(21(29)13-32-17-7-5-14(25)6-8-17)33-24(30)27(22)16-4-2-3-15(26)11-16/h2-12,21-23,28-29H,13H2,1H3/t21-,22-,23-/m1/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371526
PNG
(CHEMBL270155)
Show SMILES Oc1ccc(cc1)[C@@H]1[C@H](OC(=O)N1c1ccc(F)cc1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C23H18F2N2O4/c24-16-5-1-14(2-6-16)13-26-22(29)21-20(15-3-11-19(28)12-4-15)27(23(30)31-21)18-9-7-17(25)8-10-18/h1-12,20-21,28H,13H2,(H,26,29)/t20-,21+/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371516
PNG
(CHEMBL442973)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1cccc(O)c1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22FNO4/c25-18-10-12-19(13-11-18)26-22(17-7-4-8-20(27)15-17)23(30-24(26)29)21(28)14-9-16-5-2-1-3-6-16/h1-8,10-13,15,21-23,27-28H,9,14H2/t21-,22-,23-/m1/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371545
PNG
(CHEMBL403245)
Show SMILES O[C@H](COc1ccc(Cl)cc1)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H19ClFNO5/c24-15-3-11-19(12-4-15)30-13-20(28)22-21(14-1-9-18(27)10-2-14)26(23(29)31-22)17-7-5-16(25)6-8-17/h1-12,20-22,27-28H,13H2/t20-,21-,22-/m1/s1
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4.90E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371544
PNG
(CHEMBL272303)
Show SMILES COc1ccc(OC[C@@H](O)[C@H]2OC(=O)N([C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H22FNO6/c1-30-19-10-12-20(13-11-19)31-14-21(28)23-22(15-2-8-18(27)9-3-15)26(24(29)32-23)17-6-4-16(25)5-7-17/h2-13,21-23,27-28H,14H2,1H3/t21-,22-,23-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371540
PNG
(CHEMBL255524)
Show SMILES COc1ccc(O)c(c1)[C@@H]1[C@H](OC(=O)N1c1cccc(F)c1)[C@H](O)CCc1ccccc1
Show InChI InChI=1S/C25H24FNO5/c1-31-19-11-13-21(28)20(15-19)23-24(22(29)12-10-16-6-3-2-4-7-16)32-25(30)27(23)18-9-5-8-17(26)14-18/h2-9,11,13-15,22-24,28-29H,10,12H2,1H3/t22-,23-,24-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371539
PNG
(CHEMBL256849)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1cccc(F)c1O)c1cccc(F)c1
Show InChI InChI=1S/C24H21F2NO4/c25-16-8-4-9-17(14-16)27-21(18-10-5-11-19(26)22(18)29)23(31-24(27)30)20(28)13-12-15-6-2-1-3-7-15/h1-11,14,20-21,23,28-29H,12-13H2/t20-,21-,23-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371532
PNG
(CHEMBL445414)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22FNO4/c25-18-9-11-19(12-10-18)26-22(17-7-13-20(27)14-8-17)23(30-24(26)29)21(28)15-6-16-4-2-1-3-5-16/h1-5,7-14,21-23,27-28H,6,15H2/t21-,22-,23-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371531
PNG
(CHEMBL255984)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1ccc(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/C30H30FNO10/c31-18-9-11-19(12-10-18)32-22(26(42-30(32)39)21(33)15-6-16-4-2-1-3-5-16)17-7-13-20(14-8-17)40-29-25(36)23(34)24(35)27(41-29)28(37)38/h1-5,7-14,21-27,29,33-36H,6,15H2,(H,37,38)/t21-,22-,23+,24+,25-,26-,27+,29-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371525
PNG
(CHEMBL257076)
Show SMILES O[C@H](CCc1ccccc1)[C@H]1OC(=O)N([C@@H]1c1ccc(O)cc1)c1ccccc1F
Show InChI InChI=1S/C24H22FNO4/c25-19-8-4-5-9-20(19)26-22(17-11-13-18(27)14-12-17)23(30-24(26)29)21(28)15-10-16-6-2-1-3-7-16/h1-9,11-14,21-23,27-28H,10,15H2/t21-,22-,23-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371522
PNG
(CHEMBL257849)
Show SMILES COc1ccc([C@@H]2[C@H](OC(=O)N2c2ccc(F)cc2)[C@H](O)CCc2ccccc2)c(OC)c1
Show InChI InChI=1S/C26H26FNO5/c1-31-20-13-14-21(23(16-20)32-2)24-25(22(29)15-8-17-6-4-3-5-7-17)33-26(30)28(24)19-11-9-18(27)10-12-19/h3-7,9-14,16,22,24-25,29H,8,15H2,1-2H3/t22-,24-,25-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371518
PNG
(CHEMBL402308)
Show SMILES Oc1ccc(cc1)[C@@H]1[C@@H](CNC(=O)c2ccc(F)cc2)OC(=O)N1c1ccc(F)cc1
Show InChI InChI=1S/C23H18F2N2O4/c24-16-5-1-15(2-6-16)22(29)26-13-20-21(14-3-11-19(28)12-4-14)27(23(30)31-20)18-9-7-17(25)8-10-18/h1-12,20-21,28H,13H2,(H,26,29)/t20-,21-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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


(Rattus norvegicus)
BDBM50371547
PNG
(CHEMBL436647)
Show SMILES COc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)OC(=O)N1c1ccc(OC)cc1
Show InChI InChI=1S/C26H27NO4/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)31-26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane


Bioorg Med Chem Lett 18: 546-53 (2008)

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...


Bioorg Med Chem Lett 19: 5033-6 (2009)

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...


Bioorg Med Chem Lett 19: 5033-6 (2009)

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...


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

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...


Bioorg Med Chem Lett 19: 5033-6 (2009)

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...


Bioorg Med Chem Lett 19: 5033-6 (2009)

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...


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

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


(Rattus norvegicus)
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 3.40E+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 protein 1


(Rattus norvegicus)
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 1.10E+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