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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/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
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045524
PNG
(CHEMBL3311502)
Show SMILES C[C@H](CNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C37H50F6N2O6/c1-21(19-44-32(48)22-14-23(36(38,39)40)16-24(15-22)37(41,42)43)27-4-5-28-26-17-30(46)35(49)18-25(51-20-31(47)45-10-12-50-13-11-45)6-9-34(35,3)29(26)7-8-33(27,28)2/h14-16,21,25-30,46,49H,4-13,17-20H2,1-3H3,(H,44,48)/t21-,25+,26+,27-,28+,29+,30-,33-,34-,35+/m1/s1
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n/an/an/an/a 86n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045525
PNG
(CHEMBL3311372)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C33H57NO5/c1-22(2)7-6-8-23(3)26-9-10-27-25-19-29(35)33(37)20-24(39-21-30(36)34-15-17-38-18-16-34)11-14-32(33,5)28(25)12-13-31(26,27)4/h22-29,35,37H,6-21H2,1-5H3/t23-,24+,25+,26-,27+,28+,29-,31-,32-,33+/m1/s1
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n/an/an/an/a 150n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045527
PNG
(CHEMBL3311373)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3=O)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C33H53NO4/c1-22(2)7-6-8-23(3)26-9-10-27-31-28(12-14-33(26,27)5)32(4)13-11-25(19-24(32)20-29(31)35)38-21-30(36)34-15-17-37-18-16-34/h20,22-23,25-28,31H,6-19,21H2,1-5H3/t23-,25+,26-,27+,28+,31+,32+,33-/m1/s1
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n/an/an/an/a 290n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045529
PNG
(CHEMBL3311374)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C33H55NO4/c1-22(2)7-6-8-23(3)26-9-10-27-31-28(12-14-33(26,27)5)32(4)13-11-25(19-24(32)20-29(31)35)38-21-30(36)34-15-17-37-18-16-34/h20,22-23,25-29,31,35H,6-19,21H2,1-5H3/t23-,25+,26-,27+,28+,29+,31+,32+,33-/m1/s1
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n/an/an/an/a 360n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045530
PNG
(CHEMBL3311500)
Show SMILES CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1)C(C)C
Show InChI InChI=1S/C35H59NO5/c1-7-25(23(2)3)9-8-24(4)28-10-11-29-27-20-31(37)35(39)21-26(41-22-32(38)36-16-18-40-19-17-36)12-15-34(35,6)30(27)13-14-33(28,29)5/h8-9,23-31,37,39H,7,10-22H2,1-6H3/b9-8+/t24-,25-,26+,27+,28-,29+,30+,31-,33-,34-,35+/m1/s1
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n/an/an/an/a 360n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045531
PNG
(CHEMBL3311498)
Show SMILES CC(C)C(=O)NC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C32H54N2O6/c1-20(2)29(37)33-18-21(3)24-6-7-25-23-16-27(35)32(38)17-22(40-19-28(36)34-12-14-39-15-13-34)8-11-31(32,5)26(23)9-10-30(24,25)4/h20-27,35,38H,6-19H2,1-5H3,(H,33,37)/t21-,22+,23+,24-,25+,26+,27-,30-,31-,32+/m1/s1
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n/an/an/an/a 370n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045532
PNG
(CHEMBL3311379)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N(CCO)CCO
Show InChI InChI=1S/C33H59NO6/c1-22(2)7-6-8-23(3)26-9-10-27-25-19-29(37)33(39)20-24(40-21-30(38)34(15-17-35)16-18-36)11-14-32(33,5)28(25)12-13-31(26,27)4/h22-29,35-37,39H,6-21H2,1-5H3/t23-,24+,25+,26-,27+,28+,29-,31-,32-,33+/m1/s1
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n/an/an/an/a 560n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045533
PNG
(CHEMBL3311378)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(N)=O
Show InChI InChI=1S/C29H51NO4/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25(31)29(33)16-20(34-17-26(30)32)11-14-28(29,5)24(21)12-13-27(22,23)4/h18-25,31,33H,6-17H2,1-5H3,(H2,30,32)/t19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1
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n/an/an/an/a 840n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045534
PNG
(CHEMBL3311371)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C33H55NO4/c1-23(7-6-14-31(2,3)36)27-10-11-28-26-9-8-24-21-25(38-22-30(35)34-17-19-37-20-18-34)12-15-32(24,4)29(26)13-16-33(27,28)5/h8,23,25-29,36H,6-7,9-22H2,1-5H3/t23-,25+,26+,27-,28+,29+,32+,33-/m1/s1
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n/an/an/an/a 880n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045535
PNG
(CHEMBL3311377)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCCN1CCOCC1
Show InChI InChI=1S/C33H59NO4/c1-23(2)7-6-8-24(3)27-9-10-28-26-21-30(35)33(36)22-25(38-20-17-34-15-18-37-19-16-34)11-14-32(33,5)29(26)12-13-31(27,28)4/h23-30,35-36H,6-22H2,1-5H3/t24-,25+,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045536
PNG
(CHEMBL3311369)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N(C)C
Show InChI InChI=1S/C31H53NO3/c1-21(9-8-16-29(2,3)34)25-12-13-26-24-11-10-22-19-23(35-20-28(33)32(6)7)14-17-30(22,4)27(24)15-18-31(25,26)5/h10,21,23-27,34H,8-9,11-20H2,1-7H3/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045537
PNG
(CHEMBL3311218)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O
Show InChI InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-22,24,28,30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,24+,26+,27-/m1/s1
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n/an/an/an/a 1.50E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045538
PNG
(CHEMBL1277915)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045539
PNG
(3Beta,5Alpha,6Beta-Trihydroxycholestanol | CHEBI:2...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045540
PNG
(CHEMBL3311217)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H48O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-23,28-31H,6-16H2,1-5H3/t17-,18+,19+,20-,21+,22+,23-,25-,26-,27+/m1/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045541
PNG
(CHEMBL2418972)
Show SMILES CCN(CC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C28H47NO2/c1-6-29(7-2)26(31)13-8-19(3)23-11-12-24-22-10-9-20-18-21(30)14-16-27(20,4)25(22)15-17-28(23,24)5/h9,19,21-25,30H,6-8,10-18H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045542
PNG
(CHEMBL3311376)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCCCC1
Show InChI InChI=1S/C34H59NO4/c1-23(2)10-9-11-24(3)27-12-13-28-26-20-30(36)34(38)21-25(39-22-31(37)35-18-7-6-8-19-35)14-17-33(34,5)29(26)15-16-32(27,28)4/h23-30,36,38H,6-22H2,1-5H3/t24-,25+,26+,27-,28+,29+,30-,32-,33-,34+/m1/s1
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n/an/an/an/a 1.80E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045543
PNG
(CHEMBL3311219)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,26+,27-/m1/s1
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n/an/an/an/a 1.90E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM20176
PNG
((1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3S)-3-hydroxy-6...)
Show SMILES CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
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n/an/an/an/a 2.90E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM20186
PNG
((4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-...)
Show SMILES C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H43NO2/c1-17(6-11-24(29)27(4)5)21-9-10-22-20-8-7-18-16-19(28)12-14-25(18,2)23(20)13-15-26(21,22)3/h7,17,19-23,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
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n/an/an/an/a 3.10E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM20182
PNG
((1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-me...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
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n/an/an/an/a 3.30E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045544
PNG
(5alpha-CHOLESTAN-3beta-OL-6-ONE)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
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n/an/an/an/a 3.40E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045545
PNG
(7Beta-Hydroxycholesterol | CHEBI:42989 | CHEMBL497...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
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n/an/an/an/a 3.40E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045546
PNG
(CHEMBL3311495)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCCO
Show InChI InChI=1S/C29H50O3/c1-19(2)7-6-8-20(3)23-9-10-24-27-25(12-14-29(23,24)5)28(4)13-11-22(32-16-15-30)17-21(28)18-26(27)31/h18-20,22-27,30-31H,6-17H2,1-5H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
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n/an/an/an/a 3.40E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045547
PNG
(CHEMBL3311220)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1
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n/an/an/an/a 4.00E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045548
PNG
(CHEMBL1824835 | Cholestane-3b,4b,5a-triol)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-16-27(30)24(29)23(28)13-15-26(27,5)22(19)12-14-25(20,21)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1
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n/an/an/an/a 4.30E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045549
PNG
(CHEMBL3311370)
Show SMILES CCN(CC)C(=O)CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)(C)O
Show InChI InChI=1S/C33H57NO3/c1-8-34(9-2)30(35)22-37-25-16-19-32(6)24(21-25)12-13-26-28-15-14-27(33(28,7)20-17-29(26)32)23(3)11-10-18-31(4,5)36/h12,23,25-29,36H,8-11,13-22H2,1-7H3/t23-,25+,26+,27-,28+,29+,32+,33-/m1/s1
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n/an/an/an/a 4.80E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045550
PNG
(CHEMBL3311496)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)N1CCOCC1
Show InChI InChI=1S/C32H53NO4/c1-21(2)7-6-8-22(3)25-9-10-26-29-27(12-14-32(25,26)5)31(4)13-11-24(19-23(31)20-28(29)34)37-30(35)33-15-17-36-18-16-33/h20-22,24-29,34H,6-19H2,1-5H3/t22-,24+,25-,26+,27+,28+,29+,31+,32-/m1/s1
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n/an/an/an/a 6.10E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045551
PNG
(CHEMBL3311499)
Show SMILES C[C@H](CNC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C31H53N3O6/c1-20(18-32-28(37)33(4)5)23-6-7-24-22-16-26(35)31(38)17-21(40-19-27(36)34-12-14-39-15-13-34)8-11-30(31,3)25(22)9-10-29(23,24)2/h20-26,35,38H,6-19H2,1-5H3,(H,32,37)/t20-,21+,22+,23-,24+,25+,26-,29-,30-,31+/m1/s1
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n/an/an/an/a 6.80E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045552
PNG
(7-OXOCHOLESTEROL | CHEBI:64294)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O
Show InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
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n/an/an/an/a 8.70E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045553
PNG
(CHEMBL3311368)
Show SMILES CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)(C)O
Show InChI InChI=1S/C33H59NO2/c1-8-34(9-2)21-22-36-26-16-19-32(6)25(23-26)12-13-27-29-15-14-28(33(29,7)20-17-30(27)32)24(3)11-10-18-31(4,5)35/h12,24,26-30,35H,8-11,13-23H2,1-7H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
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n/an/an/an/a 9.90E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50223368
PNG
(3beta-hydroxyandrost-5-en-17-one | CHEMBL90593 | D...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
More data for this
Ligand-Target Pair
Niemann-Pick C1-like protein 1


(Homo sapiens)
BDBM50045554
PNG
(CHEMBL3311501)
Show SMILES C[C@H](COc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
Show InChI InChI=1S/C36H49F6NO6/c1-21(19-48-25-15-22(35(37,38)39)14-23(16-25)36(40,41)42)27-4-5-28-26-17-30(44)34(46)18-24(49-20-31(45)43-10-12-47-13-11-43)6-9-33(34,3)29(26)7-8-32(27,28)2/h14-16,21,24,26-30,44,46H,4-13,17-20H2,1-3H3/t21-,24+,26+,27-,28+,29+,30-,32-,33-,34+/m1/s1
PDB
MMDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluoresce...


Bioorg Med Chem Lett 24: 3480-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.064
BindingDB Entry DOI: 10.7270/Q2HX1F8X
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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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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
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)


Article DOI: 10.1016/j.bmcl.2007.11.083
BindingDB Entry DOI: 10.7270/Q22F7P9P
More data for this
Ligand-Target Pair
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