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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with Target = 'Sonic hedgehog protein' AND taxid = 9606   
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
Sonic hedgehog protein


(Homo sapiens)
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 15n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SHH pathway in mouse S12 cells assessed as GLI-mediated transcriptional activity after 48 hrs by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50249519
PNG
(CHEMBL480889 | N-((3S,5S)-1-(benzo[d][1,3]dioxol-5...)
Show SMILES COc1cccc(CN([C@H]2C[C@H](N(Cc3ccc4OCOc4c3)C2)C(=O)N2CCNCC2)C(=O)CC(C)(C)C)c1
Show InChI InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50170645
PNG
(5'-hydroxy-2',3,6,15'-tetramethyl-(1'S,2'R,2'R,3R,...)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C2=C1C
Show InChI InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cells by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50232973
PNG
(CHEMBL254129 | CYCLOPAMINE)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
Show InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
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n/an/a 600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human Shh-induced mouse C3H10T1/2 cell differentiation after 48 hrs by alkaline phosphatase reporter assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 1.75E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SHH pathway in mouse S12 cells assessed as GLI-mediated transcriptional activity after 48 hrs by luciferase reporter gene assay i...


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50249181
PNG
(CHEMBL473392 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,1...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human Shh-induced mouse C3H10T1/2 cell differentiation after 48 hrs by alkaline phosphatase reporter assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311522
PNG
(CHEMBL1080649 | N-(4-chlorobenzyl)-2-((2S,6S,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCCC(=O)O[C@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C26H29ClN2O4/c27-22-14-12-19(13-15-22)17-28-24(30)16-21-10-4-1-2-7-11-25(31)33-23(18-29-26(21)32)20-8-5-3-6-9-20/h1,3-6,8-9,12-15,21,23H,2,7,10-11,16-18H2,(H,28,30)(H,29,32)/b4-1+/t21-,23+/m0/s1
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n/an/an/a>5.00E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311523
PNG
(CHEMBL1081555 | N-(4-chlorobenzyl)-2-((2S,6R,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCCCC(=O)O[C@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C27H31ClN2O4/c28-23-15-13-20(14-16-23)18-29-25(31)17-22-11-5-2-1-3-8-12-26(32)34-24(19-30-27(22)33)21-9-6-4-7-10-21/h2,4-7,9-10,13-16,22,24H,1,3,8,11-12,17-19H2,(H,29,31)(H,30,33)/b5-2+/t22-,24-/m1/s1
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n/an/an/a 4.50E+3n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311524
PNG
(CHEMBL1079558 | N-(4-chlorobenzyl)-2-((2S,6R,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCC(=O)O[C@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m1/s1
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n/an/an/a 8.70E+3n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311525
PNG
(CHEMBL1081726 | N-(4-chlorobenzyl)-2-((2S,6R,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCCC(=O)O[C@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C26H29ClN2O4/c27-22-14-12-19(13-15-22)17-28-24(30)16-21-10-4-1-2-7-11-25(31)33-23(18-29-26(21)32)20-8-5-3-6-9-20/h1,3-6,8-9,12-15,21,23H,2,7,10-11,16-18H2,(H,28,30)(H,29,32)/b4-1+/t21-,23-/m1/s1
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n/an/an/a 3.10E+3n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311526
PNG
((S,E)-N-(4-chlorobenzyl)-2-(5,14-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCCCC(=O)OCCNC2=O)cc1
Show InChI InChI=1S/C21H27ClN2O4/c22-18-10-8-16(9-11-18)15-24-19(25)14-17-6-4-2-1-3-5-7-20(26)28-13-12-23-21(17)27/h2,4,8-11,17H,1,3,5-7,12-15H2,(H,23,27)(H,24,25)/b4-2+/t17-/m0/s1
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n/an/an/a 5.70E+3n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311527
PNG
((S,E)-N-(4-chlorobenzyl)-2-(5,12-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)OCCNC2=O)cc1
Show InChI InChI=1S/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/b2-1+/t15-/m0/s1
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n/an/an/a 2.38E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311528
PNG
((S,E)-N-(4-chlorobenzyl)-2-(5,13-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCCC(=O)OCCNC2=O)cc1
Show InChI InChI=1S/C20H25ClN2O4/c21-17-9-7-15(8-10-17)14-23-18(24)13-16-5-3-1-2-4-6-19(25)27-12-11-22-20(16)26/h1,3,7-10,16H,2,4-6,11-14H2,(H,22,26)(H,23,24)/b3-1+/t16-/m0/s1
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n/an/an/a>5.00E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311529
PNG
((R,E)-N-(4-chlorobenzyl)-2-(5,14-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCCCC(=O)OCCNC2=O)cc1
Show InChI InChI=1S/C21H27ClN2O4/c22-18-10-8-16(9-11-18)15-24-19(25)14-17-6-4-2-1-3-5-7-20(26)28-13-12-23-21(17)27/h2,4,8-11,17H,1,3,5-7,12-15H2,(H,23,27)(H,24,25)/b4-2+/t17-/m1/s1
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n/an/an/a 3.82E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311530
PNG
((R,E)-N-(4-chlorobenzyl)-2-(5,13-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCCC(=O)OCCNC2=O)cc1
Show InChI InChI=1S/C20H25ClN2O4/c21-17-9-7-15(8-10-17)14-23-18(24)13-16-5-3-1-2-4-6-19(25)27-12-11-22-20(16)26/h1,3,7-10,16H,2,4-6,11-14H2,(H,22,26)(H,23,24)/b3-1+/t16-/m1/s1
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n/an/an/a 1.00E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50323698
PNG
(2-((3S,6S,12S,E)-12-amino-3-methyl-5,13-dioxo-1-ox...)
Show SMILES C[C@H]1COC(=O)[C@@H](N)CC\C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
Show InChI InChI=1S/C23H33N3O5/c1-17-16-31-23(30)20(24)11-7-3-6-10-19(22(29)25-17)14-21(28)26(12-13-27)15-18-8-4-2-5-9-18/h2-6,8-9,17,19-20,27H,7,10-16,24H2,1H3,(H,25,29)/b6-3+/t17-,19-,20-/m0/s1
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n/an/an/a 9.00E+3n/an/an/an/an/a



Broad Institute of Harvard and Massachusetts Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal Shh by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50249181
PNG
(CHEMBL473392 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,1...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
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n/an/an/a 3.10E+3n/an/an/an/an/a



Broad Institute of Harvard and Massachusetts Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal Shh by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50249181
PNG
(CHEMBL473392 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,1...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
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n/an/an/a 3.10E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to SHH


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50017346
PNG
(CHEMBL3288258)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@H]6OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NC(C)=O
Show InChI InChI=1S/C47H75N3O52S6.9Na/c1-5-6-7-8-85-42-18(48-12(2)51)21(54)28(15(89-42)9-86-103(67,68)69)93-46-35(101-107(79,80)81)26(59)31(37(98-46)40(63)64)96-44-20(50-14(4)53)23(56)30(17(91-44)11-88-105(73,74)75)94-47-36(102-108(82,83)84)27(60)32(38(99-47)41(65)66)95-43-19(49-13(3)52)22(55)29(16(90-43)10-87-104(70,71)72)92-45-34(100-106(76,77)78)25(58)24(57)33(97-45)39(61)62;;;;;;;;;/h15-38,42-47,54-60H,5-11H2,1-4H3,(H,48,51)(H,49,52)(H,50,53)(H,61,62)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84);;;;;;;;;/q;9*+1/p-9/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,42+,43-,44-,45-,46-,47-;;;;;;;;;/m1........./s1
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n/an/an/a 2.70E+4n/an/an/an/an/a



Momenta Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Shh by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50017347
PNG
(CHEMBL3288259)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H]([C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@H]6OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O
Show InChI InChI=1S/C41H70N4O49S6.9Na/c42-4-2-1-3-5-80-36-12(43-95(62,63)64)15(49)22(9(6-46)81-36)85-40-29(93-99(74,75)76)20(54)25(31(90-40)34(58)59)88-38-14(45-97(68,69)70)17(51)24(11(8-48)83-38)86-41-30(94-100(77,78)79)21(55)26(32(91-41)35(60)61)87-37-13(44-96(65,66)67)16(50)23(10(7-47)82-37)84-39-28(92-98(71,72)73)19(53)18(52)27(89-39)33(56)57;;;;;;;;;/h9-32,36-41,43-55H,1-8,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79);;;;;;;;;/q;9*+1/p-9/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,36+,37-,38-,39-,40-,41-;;;;;;;;;/m1........./s1
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n/an/an/a 1.22E+5n/an/an/an/an/a



Momenta Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Shh by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311521
PNG
(CHEMBL1081556 | N-(4-chlorobenzyl)-2-((2S,6S,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22+/m0/s1
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n/an/an/a 570n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50249181
PNG
(CHEMBL473392 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,1...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
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n/an/an/a 3.10E+3n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311520
PNG
(CHEMBL1087530 | N-(4-chlorobenzyl)-2-((2R,6R,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22+/m1/s1
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n/an/an/a>5.00E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311519
PNG
(CHEMBL1088172 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C26H29ClN2O4/c27-22-14-12-19(13-15-22)17-28-24(30)16-21-10-4-1-2-7-11-25(31)33-23(18-29-26(21)32)20-8-5-3-6-9-20/h1,3-6,8-9,12-15,21,23H,2,7,10-11,16-18H2,(H,28,30)(H,29,32)/b4-1+/t21-,23-/m0/s1
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n/an/an/a 1.80E+3n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50017345
PNG
(CHEMBL3288260)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@H]6OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1NC(C)=O
Show InChI InChI=1S/C45H73N3O51S6.9Na/c1-4-5-6-7-83-40-16(46-11(2)49)19(51)27(13(87-40)8-84-101(68,69)70)90-43-25(57)24(56)30(35(96-43)38(61)62)93-42-18(48-100(65,66)67)21(53)29(15(89-42)10-86-103(74,75)76)92-45-34(99-105(80,81)82)26(58)31(36(97-45)39(63)64)94-41-17(47-12(3)50)20(52)28(14(88-41)9-85-102(71,72)73)91-44-33(98-104(77,78)79)23(55)22(54)32(95-44)37(59)60;;;;;;;;;/h13-36,40-45,48,51-58H,4-10H2,1-3H3,(H,46,49)(H,47,50)(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;;;;/q;9*+1/p-9/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35-,36-,40+,41-,42-,43-,44-,45-;;;;;;;;;/m1........./s1
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n/an/an/a 2.30E+4n/an/an/an/an/a



Momenta Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant Shh by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311517
PNG
((R,E)-N-(4-chlorobenzyl)-2-(5,12-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCC(=O)OCCNC2=O)cc1
Show InChI InChI=1S/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/b2-1+/t15-/m1/s1
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n/an/an/a>5.00E+4n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens)
BDBM50311518
PNG
(CHEMBL1087150 | N-(4-chlorobenzyl)-2-((2R,6R,E)-5,...)
Show SMILES Clc1ccc(CNC(=O)C[C@H]2C\C=C\CCCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C26H29ClN2O4/c27-22-14-12-19(13-15-22)17-28-24(30)16-21-10-4-1-2-7-11-25(31)33-23(18-29-26(21)32)20-8-5-3-6-9-20/h1,3-6,8-9,12-15,21,23H,2,7,10-11,16-18H2,(H,28,30)(H,29,32)/b4-1+/t21-,23+/m1/s1
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n/an/an/a 8.90E+3n/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Shh N-terminal peptide by surface plasma resonance


Citation and Details
More data for this
Ligand-Target Pair