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Compile Data Set for Download or QSAR

Found 3111 hits with Last Name = 'kim' and Initial = 'sh'   
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
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144757
PNG
(US8952128, 15)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C86H110N18O12S/c1-52(105)77-85(115)102-70(41-53-17-5-3-6-18-53)78(108)91-35-14-12-24-67(95-48-60(39-55-28-30-61(106)31-29-55)96-75(107)51-117(116)50-57-40-64-63-22-15-26-66-76(63)59(47-94-66)45-74(64)104(2)49-57)79(109)97-69(27-16-36-92-86(88)89)80(110)99-71(42-54-19-7-4-8-20-54)82(112)100-72(43-56-32-37-90-38-33-56)83(113)101-73(44-58-46-93-65-23-10-9-21-62(58)65)84(114)98-68(81(111)103-77)25-11-13-34-87/h3-10,15,17-23,26,28-33,37-38,46-47,52,57,60,64,67-74,77,93-95,105-106H,11-14,16,24-25,27,34-36,39-45,48-51,87H2,1-2H3,(H,91,108)(H,96,107)(H,97,109)(H,98,114)(H,99,110)(H,100,112)(H,101,113)(H,102,115)(H,103,111)(H4,88,89,92)/t52-,57-,60+,64-,67-,68+,69+,70+,71+,72+,73-,74-,77+,117?/s2
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US Patent
0.0200 -61.1n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144762
PNG
(US8952128, 21)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C86H110N18O13S/c1-52(105)77-85(115)102-70(41-53-17-5-3-6-18-53)78(108)91-35-14-12-24-67(95-48-60(39-55-28-30-61(106)31-29-55)96-75(107)51-118(116,117)50-57-40-64-63-22-15-26-66-76(63)59(47-94-66)45-74(64)104(2)49-57)79(109)97-69(27-16-36-92-86(88)89)80(110)99-71(42-54-19-7-4-8-20-54)82(112)100-72(43-56-32-37-90-38-33-56)83(113)101-73(44-58-46-93-65-23-10-9-21-62(58)65)84(114)98-68(81(111)103-77)25-11-13-34-87/h3-10,15,17-23,26,28-33,37-38,46-47,52,57,60,64,67-74,77,93-95,105-106H,11-14,16,24-25,27,34-36,39-45,48-51,87H2,1-2H3,(H,91,108)(H,96,107)(H,97,109)(H,98,114)(H,99,110)(H,100,112)(H,101,113)(H,102,115)(H,103,111)(H4,88,89,92)/t52-,57-,60+,64-,67-,68+,69+,70+,71+,72+,73-,74-,77+/s2
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US Patent
0.0200 -61.1n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144761
PNG
(US8952128, 20)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCCS(=O)(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H101N17O12S/c1-46(95)68-76(104)92-62(38-48-23-25-53(96)26-24-48)69(97)83-30-11-9-19-59(82-34-35-107(105,106)45-50-36-56-55-17-12-21-58-67(55)52(43-86-58)41-66(56)94(2)44-50)70(98)87-61(22-13-31-84-77(79)80)71(99)89-63(37-47-14-4-3-5-15-47)73(101)90-64(39-49-27-32-81-33-28-49)74(102)91-65(40-51-42-85-57-18-7-6-16-54(51)57)75(103)88-60(72(100)93-68)20-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,42-43,46,50,56,59-66,68,82,85-86,95-96H,8-11,13,19-20,22,29-31,34-41,44-45,78H2,1-2H3,(H,83,97)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+/s2
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US Patent
0.0200 -61.1n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102777
PNG
(US8541572, 2207)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(c3)-c3cn[nH]c3)C(=O)c2c1
Show InChI InChI=1/C23H18N6O4/c1-33-18-3-2-15-12-29(20(30)19(15)7-18)13-23(21(31)27-22(32)28-23)5-4-14-6-16(9-24-8-14)17-10-25-26-11-17/h2-3,6-11H,12-13H2,1H3,(H,25,26)(H2,27,28,31,32)/t23-/s2
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US Patent
0.0300n/a 260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102624
PNG
(US8541572, 303)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(F)c4c(c3)[nH][nH]c4=O)C(=O)c2c1F
Show InChI InChI=1/C22H15F2N5O5/c1-34-14-3-2-11-8-29(19(31)15(11)17(14)24)9-22(20(32)25-21(33)26-22)5-4-10-6-12(23)16-13(7-10)27-28-18(16)30/h2-3,6-7H,8-9H2,1H3,(H2,27,28,30)(H2,25,26,32,33)/t22-/s2
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US Patent
0.0300n/a 383n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144755
PNG
(US8952128, 13)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C87H110FN17O12S/c1-52(106)78-86(116)103-71(43-56-28-32-60(88)33-29-56)79(109)92-37-14-12-24-68(96-48-61(39-55-30-34-62(107)35-31-55)97-76(108)51-118(117)50-57-40-65-64-22-15-26-67-77(64)59(47-95-67)45-75(65)105(2)49-57)80(110)98-70(27-16-38-93-87(90)91)81(111)100-72(41-53-17-5-3-6-18-53)83(113)101-73(42-54-19-7-4-8-20-54)84(114)102-74(44-58-46-94-66-23-10-9-21-63(58)66)85(115)99-69(82(112)104-78)25-11-13-36-89/h3-10,15,17-23,26,28-35,46-47,52,57,61,65,68-75,78,94-96,106-107H,11-14,16,24-25,27,36-45,48-51,89H2,1-2H3,(H,92,109)(H,97,108)(H,98,110)(H,99,115)(H,100,111)(H,101,113)(H,102,114)(H,103,116)(H,104,112)(H4,90,91,93)/t52-,57-,61+,65-,68-,69+,70+,71+,72+,73+,74-,75-,78+,118?/s2
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US Patent
0.0400 -59.3n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144737
PNG
(US8952128, 1)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NCCC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C78H101FN16O9/c1-47(96)69-77(104)93-63(41-50-30-32-54(79)33-31-50)70(97)84-35-14-12-26-60(83-36-16-22-51-38-57-56-24-15-28-59-68(56)53(45-87-59)43-67(57)95(2)46-51)71(98)88-62(29-17-37-85-78(81)82)72(99)90-64(39-48-18-5-3-6-19-48)74(101)91-65(40-49-20-7-4-8-21-49)75(102)92-66(42-52-44-86-58-25-10-9-23-55(52)58)76(103)89-61(73(100)94-69)27-11-13-34-80/h3-10,15,18-21,23-25,28,30-33,44-45,47,51,57,60-67,69,83,86-87,96H,11-14,16-17,22,26-27,29,34-43,46,80H2,1-2H3,(H,84,97)(H,88,98)(H,89,103)(H,90,99)(H,91,101)(H,92,102)(H,93,104)(H,94,100)(H4,81,82,85)/t47-,51-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/s2
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US Patent
0.0400 -59.3n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144770
PNG
(US8952128, 28A)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NC[C@@H](Cc1ccc(O)cc1)NCCCN(C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1)C(C)=O
Show InChI InChI=1/C90H117FN18O11/c1-55(110)81-89(120)106-75(47-60-30-34-64(91)35-31-60)82(113)96-39-15-13-26-72(100-52-65(43-59-32-36-66(112)37-33-59)95-41-18-42-109(56(2)111)54-61-44-69-68-24-16-28-71-80(68)63(51-99-71)49-79(69)108(3)53-61)83(114)101-74(29-17-40-97-90(93)94)84(115)103-76(45-57-19-6-4-7-20-57)86(117)104-77(46-58-21-8-5-9-22-58)87(118)105-78(48-62-50-98-70-25-11-10-23-67(62)70)88(119)102-73(85(116)107-81)27-12-14-38-92/h4-11,16,19-25,28,30-37,50-51,55,61,65,69,72-79,81,95,98-100,110,112H,12-15,17-18,26-27,29,38-49,52-54,92H2,1-3H3,(H,96,113)(H,101,114)(H,102,119)(H,103,115)(H,104,117)(H,105,118)(H,106,120)(H,107,116)(H4,93,94,97)/t55-,61-,65-,69-,72-,73+,74+,75+,76+,77+,78-,79-,81+/s2
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US Patent
0.0400 -59.3n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144758
PNG
(US8952128, 16)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NC[C@H](CCCCNC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C101H133N21O14S2/c1-60(123)92-100(134)119-82(45-62-30-32-70(124)33-31-62)93(127)107-38-14-11-25-79(112-53-69(113-89(126)59-138(136)57-65-43-75-73-23-16-28-78-91(73)68(52-111-78)49-87(75)122(3)55-65)20-10-13-37-106-88(125)58-137(135)56-64-42-74-72-22-15-27-77-90(72)67(51-110-77)48-86(74)121(2)54-64)94(128)114-81(29-17-39-108-101(103)104)95(129)116-83(44-61-18-5-4-6-19-61)97(131)117-84(46-63-34-40-105-41-35-63)98(132)118-85(47-66-50-109-76-24-8-7-21-71(66)76)99(133)115-80(96(130)120-92)26-9-12-36-102/h4-8,15-16,18-19,21-24,27-28,30-35,40-41,50-52,60,64-65,69,74-75,79-87,92,109-112,123-124H,9-14,17,20,25-26,29,36-39,42-49,53-59,102H2,1-3H3,(H,106,125)(H,107,127)(H,113,126)(H,114,128)(H,115,133)(H,116,129)(H,117,131)(H,118,132)(H,119,134)(H,120,130)(H4,103,104,108)/t60-,64-,65-,69+,74-,75-,79-,80+,81+,82+,83+,84+,85-,86-,87-,92+,137?,138?/s2
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US Patent
0.0400 -59.3n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144752
PNG
(US8952128, 11)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCC[S@](=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H101N17O11S/c1-46(95)68-76(104)92-62(38-48-23-25-53(96)26-24-48)69(97)83-30-11-9-19-59(82-34-35-106(105)45-50-36-56-55-17-12-21-58-67(55)52(43-86-58)41-66(56)94(2)44-50)70(98)87-61(22-13-31-84-77(79)80)71(99)89-63(37-47-14-4-3-5-15-47)73(101)90-64(39-49-27-32-81-33-28-49)74(102)91-65(40-51-42-85-57-18-7-6-16-54(51)57)75(103)88-60(72(100)93-68)20-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,42-43,46,50,56,59-66,68,82,85-86,95-96H,8-11,13,19-20,22,29-31,34-41,44-45,78H2,1-2H3,(H,83,97)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+,106+/s2
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US Patent
0.0500 -58.8n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144756
PNG
(US8952128, 14)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NCCS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C78H101FN16O10S/c1-47(96)69-77(104)93-63(40-50-28-30-54(79)31-29-50)70(97)84-33-14-12-24-60(83-35-36-106(105)46-51-37-57-56-22-15-26-59-68(56)53(44-87-59)42-67(57)95(2)45-51)71(98)88-62(27-16-34-85-78(81)82)72(99)90-64(38-48-17-5-3-6-18-48)74(101)91-65(39-49-19-7-4-8-20-49)75(102)92-66(41-52-43-86-58-23-10-9-21-55(52)58)76(103)89-61(73(100)94-69)25-11-13-32-80/h3-10,15,17-23,26,28-31,43-44,47,51,57,60-67,69,83,86-87,96H,11-14,16,24-25,27,32-42,45-46,80H2,1-2H3,(H,84,97)(H,88,98)(H,89,103)(H,90,99)(H,91,101)(H,92,102)(H,93,104)(H,94,100)(H4,81,82,85)/t47-,51-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+,106?/s2
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0.0500 -58.8n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144766
PNG
(US8952128, 25)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NC(=O)CSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H99N17O11S/c1-45(95)68-76(105)92-61(36-47-23-25-52(96)26-24-47)69(98)82-30-11-9-20-58(86-66(97)44-106-43-49-34-55-54-17-12-21-57-67(54)51(41-85-57)39-65(55)94(2)42-49)70(99)87-60(22-13-31-83-77(79)80)71(100)89-62(35-46-14-4-3-5-15-46)73(102)90-63(37-48-27-32-81-33-28-48)74(103)91-64(38-50-40-84-56-18-7-6-16-53(50)56)75(104)88-59(72(101)93-68)19-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,40-41,45,49,55,58-65,68,84-85,95-96H,8-11,13,19-20,22,29-31,34-39,42-44,78H2,1-2H3,(H,82,98)(H,86,97)(H,87,99)(H,88,104)(H,89,100)(H,90,102)(H,91,103)(H,92,105)(H,93,101)(H4,79,80,83)/t45-,49-,55-,58-,59+,60+,61+,62+,63+,64-,65-,68+/s2
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0.0500 -58.8n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102623
PNG
(US8541572, 302)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(F)c4c(c3)[nH][nH]c4=O)C(=O)c2c1
Show InChI InChI=1/C22H16FN5O5/c1-33-13-3-2-12-9-28(19(30)14(12)8-13)10-22(20(31)24-21(32)25-22)5-4-11-6-15(23)17-16(7-11)26-27-18(17)29/h2-3,6-8H,9-10H2,1H3,(H2,26,27,29)(H2,24,25,31,32)/t22-/s2
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0.0521n/a 723n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102666
PNG
(US8541572, 973)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1
Show InChI InChI=1/C30H24N6O5/c1-35-15-21(14-31-35)24-9-10-25(37)26(32-24)19-5-3-18(4-6-19)11-12-30(28(39)33-29(40)34-30)17-36-16-20-7-8-22(41-2)13-23(20)27(36)38/h3-10,13-15,37H,16-17H2,1-2H3,(H2,33,34,39,40)/t30-/s2
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0.0524n/a 61n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102663
PNG
(US8541572, 970)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3ccncc3)C(=O)c2c1
Show InChI InChI=1/C31H23N5O5/c1-41-23-7-6-22-17-36(28(38)24(22)16-23)18-31(29(39)34-30(40)35-31)13-10-19-2-4-21(5-3-19)27-26(37)9-8-25(33-27)20-11-14-32-15-12-20/h2-9,11-12,14-16,37H,17-18H2,1H3,(H2,34,35,39,40)/t31-/s2
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0.0556n/a 65n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102802
PNG
(US8541572, 2234)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(c3)-c3cc[nH]n3)C(=O)c2c1
Show InChI InChI=1/C23H18N6O4/c1-33-17-3-2-15-12-29(20(30)18(15)9-17)13-23(21(31)26-22(32)27-23)6-4-14-8-16(11-24-10-14)19-5-7-25-28-19/h2-3,5,7-11H,12-13H2,1H3,(H,25,28)(H2,26,27,31,32)/t23-/s2
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0.0600n/a 678n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332270
PNG
((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C#N)C(=O)c2c1
Show InChI InChI=1/C22H16N4O4/c1-30-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23/h2-6,9-10H,12-13H2,1H3,(H2,24,25,28,29)/t22-/s2
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144753
PNG
(US8952128, 12 | US8952128, 46)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCC[S@@](=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H101N17O11S/c1-46(95)68-76(104)92-62(38-48-23-25-53(96)26-24-48)69(97)83-30-11-9-19-59(82-34-35-106(105)45-50-36-56-55-17-12-21-58-67(55)52(43-86-58)41-66(56)94(2)44-50)70(98)87-61(22-13-31-84-77(79)80)71(99)89-63(37-47-14-4-3-5-15-47)73(101)90-64(39-49-27-32-81-33-28-49)74(102)91-65(40-51-42-85-57-18-7-6-16-54(51)57)75(103)88-60(72(100)93-68)20-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,42-43,46,50,56,59-66,68,82,85-86,95-96H,8-11,13,19-20,22,29-31,34-41,44-45,78H2,1-2H3,(H,83,97)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+,106-/s2
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0.0600 -58.3n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102680
PNG
(US8541572, 987)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1F
Show InChI InChI=1/C30H22F2N6O5/c1-37-13-18(12-33-37)21-6-7-22(39)26(34-21)19-5-3-16(11-20(19)31)9-10-30(28(41)35-29(42)36-30)15-38-14-17-4-8-23(43-2)25(32)24(17)27(38)40/h3-8,11-13,39H,14-15H2,1-2H3,(H2,35,36,41,42)/t30-/s2
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0.0627n/a 75.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102845
PNG
(US8541572, 927)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CCCCCC3)C(=O)c2c1
Show InChI InChI=1/C33H38N6O5/c1-44-27-13-12-25-21-39(30(40)28(25)20-27)22-33(31(41)34-32(42)35-33)15-14-23-8-10-24(11-9-23)29(36-43)38-18-16-37(17-19-38)26-6-4-2-3-5-7-26/h8-13,20,26,29H,2-7,16-19,21-22H2,1H3,(H2,34,35,41,42)/t29?,33-/s2
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0.0630n/a 151n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102664
PNG
(US8541572, 971)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1
Show InChI InChI=1/C31H23N5O5/c1-41-23-9-8-22-17-36(28(38)24(22)15-23)18-31(29(39)34-30(40)35-31)13-12-19-4-6-20(7-5-19)27-26(37)11-10-25(33-27)21-3-2-14-32-16-21/h2-11,14-16,37H,17-18H2,1H3,(H2,34,35,39,40)/t31-/s2
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0.0651n/a 80.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332292
PNG
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1
Show InChI InChI=1/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/s2
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102840
PNG
(US8541572, 922)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CC3)C(=O)c2c1
Show InChI InChI=1/C29H30N6O5/c1-40-23-9-6-21-17-35(26(36)24(21)16-23)18-29(27(37)30-28(38)31-29)11-10-19-2-4-20(5-3-19)25(32-39)34-14-12-33(13-15-34)22-7-8-22/h2-6,9,16,22,25H,7-8,12-15,17-18H2,1H3,(H2,30,31,37,38)/t25?,29-/s2
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0.0720n/a 92n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50332292
PNG
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1
Show InChI InChI=1/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/s2
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0.0740n/a 117n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102698
PNG
(US8541572, 1008)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3OC(=O)C(C)(C)C)C(=O)c2c1
Show InChI InChI=1/C31H28N4O6/c1-30(2,3)28(38)41-24-6-5-15-32-25(24)20-9-7-19(8-10-20)13-14-31(27(37)33-29(39)34-31)18-35-17-21-11-12-22(40-4)16-23(21)26(35)36/h5-12,15-16H,17-18H2,1-4H3,(H2,33,34,37,39)/t31-/s2
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0.0762n/a 342n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102695
PNG
(US8541572, 1002)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F
Show InChI InChI=1/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)/t31-/s2
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0.0770n/a 119n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102694
PNG
(US8541572, 1001)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F
Show InChI InChI=1/C31H22FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,38H,16-17H2,1H3,(H2,35,36,40,41)/t31-/s2
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US Patent
0.0781n/a 106n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM144757
PNG
(US8952128, 15)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C86H110N18O12S/c1-52(105)77-85(115)102-70(41-53-17-5-3-6-18-53)78(108)91-35-14-12-24-67(95-48-60(39-55-28-30-61(106)31-29-55)96-75(107)51-117(116)50-57-40-64-63-22-15-26-66-76(63)59(47-94-66)45-74(64)104(2)49-57)79(109)97-69(27-16-36-92-86(88)89)80(110)99-71(42-54-19-7-4-8-20-54)82(112)100-72(43-56-32-37-90-38-33-56)83(113)101-73(44-58-46-93-65-23-10-9-21-62(58)65)84(114)98-68(81(111)103-77)25-11-13-34-87/h3-10,15,17-23,26,28-33,37-38,46-47,52,57,60,64,67-74,77,93-95,105-106H,11-14,16,24-25,27,34-36,39-45,48-51,87H2,1-2H3,(H,91,108)(H,96,107)(H,97,109)(H,98,114)(H,99,110)(H,100,112)(H,101,113)(H,102,115)(H,103,111)(H4,88,89,92)/t52-,57-,60+,64-,67-,68+,69+,70+,71+,72+,73-,74-,77+,117?/s2
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0.0800 -57.6n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144748
PNG
(US8952128, 7)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCCSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H101N17O10S/c1-46(95)68-76(104)92-62(38-48-23-25-53(96)26-24-48)69(97)83-30-11-9-19-59(82-34-35-105-45-50-36-56-55-17-12-21-58-67(55)52(43-86-58)41-66(56)94(2)44-50)70(98)87-61(22-13-31-84-77(79)80)71(99)89-63(37-47-14-4-3-5-15-47)73(101)90-64(39-49-27-32-81-33-28-49)74(102)91-65(40-51-42-85-57-18-7-6-16-54(51)57)75(103)88-60(72(100)93-68)20-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,42-43,46,50,56,59-66,68,82,85-86,95-96H,8-11,13,19-20,22,29-31,34-41,44-45,78H2,1-2H3,(H,83,97)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+/s2
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0.0800 -57.6n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144759
PNG
(US8952128, 17)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](CCCCNC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C101H133N21O13S2/c1-61(123)92-100(133)119-82(45-62-21-6-4-7-22-62)93(126)107-39-17-14-30-79(112-54-70(113-89(125)60-137(135)58-66-44-75-73-28-19-33-78-91(73)69(53-111-78)50-87(75)122(3)56-66)25-13-16-38-106-88(124)59-136(134)57-65-43-74-72-27-18-32-77-90(72)68(52-110-77)49-86(74)121(2)55-65)94(127)114-81(34-20-40-108-101(103)104)95(128)116-83(46-63-23-8-5-9-24-63)97(130)117-84(47-64-35-41-105-42-36-64)98(131)118-85(48-67-51-109-76-29-11-10-26-71(67)76)99(132)115-80(96(129)120-92)31-12-15-37-102/h4-11,18-19,21-24,26-29,32-33,35-36,41-42,51-53,61,65-66,70,74-75,79-87,92,109-112,123H,12-17,20,25,30-31,34,37-40,43-50,54-60,102H2,1-3H3,(H,106,124)(H,107,126)(H,113,125)(H,114,127)(H,115,132)(H,116,128)(H,117,130)(H,118,131)(H,119,133)(H,120,129)(H4,103,104,108)/t61-,65-,66-,70+,74-,75-,79-,80+,81+,82+,83+,84+,85-,86-,87-,92+,136?,137?/s2
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0.0800 -57.6n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144765
PNG
(US8952128, 24)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC(=O)CSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H99N17O10S/c1-46(95)68-76(104)92-61(36-47-17-5-3-6-18-47)69(97)82-31-14-12-25-58(86-66(96)45-105-44-50-35-55-54-22-15-26-57-67(54)52(42-85-57)40-65(55)94(2)43-50)70(98)87-60(27-16-32-83-77(79)80)71(99)89-62(37-48-19-7-4-8-20-48)73(101)90-63(38-49-28-33-81-34-29-49)74(102)91-64(39-51-41-84-56-23-10-9-21-53(51)56)75(103)88-59(72(100)93-68)24-11-13-30-78/h3-10,15,17-23,26,28-29,33-34,41-42,46,50,55,58-65,68,84-85,95H,11-14,16,24-25,27,30-32,35-40,43-45,78H2,1-2H3,(H,82,97)(H,86,96)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,83)/t46-,50-,55-,58-,59+,60+,61+,62+,63+,64-,65-,68+/s2
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0.0800 -57.6n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102696
PNG
(US8541572, 1003)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)N3CCC(=O)CC3)C(=O)c2c1F
Show InChI InChI=1/C31H26FN5O6/c1-43-23-8-6-20-16-37(28(40)25(20)26(23)32)17-31(29(41)34-30(42)35-31)13-10-18-2-4-19(5-3-18)27-22(39)7-9-24(33-27)36-14-11-21(38)12-15-36/h2-9,39H,11-12,14-17H2,1H3,(H2,34,35,41,42)/t31-/s2
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0.0826n/a 124n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102855
PNG
(US8541572, 943)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(C)CC3)C(=O)c2c1
Show InChI InChI=1/C27H28N6O5/c1-31-11-13-32(14-12-31)23(30-37)19-5-3-18(4-6-19)9-10-27(25(35)28-26(36)29-27)17-33-16-20-7-8-21(38-2)15-22(20)24(33)34/h3-8,15,23H,11-14,16-17H2,1-2H3,(H2,28,29,35,36)/t23?,27-/s2
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0.0830n/a 65n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM144752
PNG
(US8952128, 11)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCC[S@](=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H101N17O11S/c1-46(95)68-76(104)92-62(38-48-23-25-53(96)26-24-48)69(97)83-30-11-9-19-59(82-34-35-106(105)45-50-36-56-55-17-12-21-58-67(55)52(43-86-58)41-66(56)94(2)44-50)70(98)87-61(22-13-31-84-77(79)80)71(99)89-63(37-47-14-4-3-5-15-47)73(101)90-64(39-49-27-32-81-33-28-49)74(102)91-65(40-51-42-85-57-18-7-6-16-54(51)57)75(103)88-60(72(100)93-68)20-8-10-29-78/h3-7,12,14-18,21,23-28,32-33,42-43,46,50,56,59-66,68,82,85-86,95-96H,8-11,13,19-20,22,29-31,34-41,44-45,78H2,1-2H3,(H,83,97)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,84)/t46-,50-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+,106+/s2
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0.0900 -57.3n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM144764
PNG
(US8952128, 23)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NCCSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
Show InChI InChI=1/C77H101N17O9S/c1-47(95)68-76(103)92-62(38-48-17-5-3-6-18-48)69(96)83-31-14-12-24-59(82-35-36-104-46-51-37-56-55-22-15-26-58-67(55)53(44-86-58)42-66(56)94(2)45-51)70(97)87-61(27-16-32-84-77(79)80)71(98)89-63(39-49-19-7-4-8-20-49)73(100)90-64(40-50-28-33-81-34-29-50)74(101)91-65(41-52-43-85-57-23-10-9-21-54(52)57)75(102)88-60(72(99)93-68)25-11-13-30-78/h3-10,15,17-23,26,28-29,33-34,43-44,47,51,56,59-66,68,82,85-86,95H,11-14,16,24-25,27,30-32,35-42,45-46,78H2,1-2H3,(H,83,96)(H,87,97)(H,88,102)(H,89,98)(H,90,100)(H,91,101)(H,92,103)(H,93,99)(H4,79,80,84)/t47-,51-,56-,59-,60+,61+,62+,63+,64+,65-,66-,68+/s2
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0.0900 -57.3n/an/an/an/an/a7.625



Ipsen Pharma S.A.S.

US Patent


Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w...


US Patent US8952128 (2015)


BindingDB Entry DOI: 10.7270/Q2057DNG
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102852
PNG
(US8541572, 936)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1/C32H32N6O5/c1-3-36-14-16-37(17-15-36)27-11-10-26(39)28(33-27)22-6-4-21(5-7-22)12-13-32(30(41)34-31(42)35-32)20-38-19-23-8-9-24(43-2)18-25(23)29(38)40/h4-11,18,39H,3,14-17,19-20H2,1-2H3,(H2,34,35,41,42)/t32-/s2
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0.0930n/a 72.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102843
PNG
(US8541572, 925)
Show SMILES CCCCN1CCN(CC1)C(=NO)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1/C30H34N6O5/c1-3-4-13-34-14-16-35(17-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)20-36-19-23-9-10-24(41-2)18-25(23)27(36)37/h5-10,18,40H,3-4,13-17,19-20H2,1-2H3,(H2,31,32,38,39)/b33-26-/t30-/s2
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0.0930n/a 74n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102679
PNG
(US8541572, 986)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1F
Show InChI InChI=1/C30H23FN6O5/c1-36-14-20(13-32-36)21-8-9-22(38)26(33-21)18-5-3-17(4-6-18)11-12-30(28(40)34-29(41)35-30)16-37-15-19-7-10-23(42-2)25(31)24(19)27(37)39/h3-10,13-14,38H,15-16H2,1-2H3,(H2,34,35,40,41)/t30-/s2
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0.0973n/a 87n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102669
PNG
(CHEMBL1288726 | US8541572, 976)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/s2
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0.0988n/a 39.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102863
PNG
(US8541572, 2257)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3C)C3(C)NC(=O)NC3=O)C(=O)c2c1
Show InChI InChI=1/C26H23N5O6/c1-14-10-17(25(2)21(33)27-23(35)29-25)6-4-15(14)8-9-26(22(34)28-24(36)30-26)13-31-12-16-5-7-18(37-3)11-19(16)20(31)32/h4-7,10-11H,12-13H2,1-3H3,(H2,27,29,33,35)(H2,28,30,34,36)/t25?,26-/s2
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0.100n/a 490n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM102669
PNG
(CHEMBL1288726 | US8541572, 976)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/s2
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325003
PNG
((R)-5-(4-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)p...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3c[nH]c(=O)c(Cl)c3)C(=O)c2c1
Show InChI InChI=1/C23H16ClFN4O4/c24-18-7-14(9-26-19(18)30)12-1-4-15(5-2-12)23(21(32)27-22(33)28-23)11-29-10-13-3-6-16(25)8-17(13)20(29)31/h1-9H,10-11H2,(H,26,30)(H2,27,28,32,33)/t23-/s2
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102844
PNG
(US8541572, 926)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CCCCC3)C(=O)c2c1
Show InChI InChI=1/C32H36N6O5/c1-43-26-12-11-24-20-38(29(39)27(24)19-26)21-32(30(40)33-31(41)34-32)14-13-22-7-9-23(10-8-22)28(35-42)37-17-15-36(16-18-37)25-5-3-2-4-6-25/h7-12,19,25,28H,2-6,15-18,20-21H2,1H3,(H2,33,34,40,41)/t28?,32-/s2
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0.110n/a 76n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102873
PNG
(US8541572, 2267)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccnc3)C(=O)c2c1F
Show InChI InChI=1/C20H15FN4O4/c1-29-14-5-4-13-10-25(17(26)15(13)16(14)21)11-20(18(27)23-19(28)24-20)7-6-12-3-2-8-22-9-12/h2-5,8-9H,10-11H2,1H3,(H2,23,24,27,28)/t20-/s2
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0.110n/a 134n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102747
PNG
(US8541572, 1918)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3C=O)C(=O)c2c1
Show InChI InChI=1/C22H17N3O5/c1-30-17-7-6-15-11-25(19(27)18(15)10-17)13-22(20(28)23-21(29)24-22)9-8-14-4-2-3-5-16(14)12-26/h2-7,10,12H,11,13H2,1H3,(H2,23,24,28,29)/t22-/s2
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0.110n/a 936n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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0.110 -56.3n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Biochemistry 39: 12534-42 (2000)


Article DOI: 10.1021/bi001477q
BindingDB Entry DOI: 10.7270/Q2C827JM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17280
PNG
(1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluo...)
Show SMILES CN1CCN=C1c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(N3CCCC(C3)C(O)=O)c2F)c1
Show InChI InChI=1/C28H28F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-8,12-13,17,37H,3,5,9-11,14H2,1H3,(H3,31,32)(H,38,39)
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0.110 -56.3n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Biochemistry 39: 12534-42 (2000)


Article DOI: 10.1021/bi001477q
BindingDB Entry DOI: 10.7270/Q2C827JM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102681
PNG
(US8541572, 988)
Show SMILES CCC(=O)Oc1ccc(nc1-c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O)-c1cnn(C)c1
Show InChI InChI=1/C33H28N6O6/c1-4-28(40)45-27-12-11-26(23-16-34-38(2)17-23)35-29(27)21-7-5-20(6-8-21)13-14-33(31(42)36-32(43)37-33)19-39-18-22-9-10-24(44-3)15-25(22)30(39)41/h5-12,15-17H,4,18-19H2,1-3H3,(H2,36,37,42,43)/t33-/s2
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0.115n/a 55.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102731
PNG
(US8541572, 1902)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3C(CCC3=O)C(=O)NC3CC3)C(=O)c2c1
Show InChI InChI=1/C29H27N5O6/c1-40-21-9-4-18-15-33(26(37)22(18)14-21)16-29(27(38)31-28(39)32-29)13-12-17-2-7-20(8-3-17)34-23(10-11-24(34)35)25(36)30-19-5-6-19/h2-4,7-9,14,19,23H,5-6,10-11,15-16H2,1H3,(H,30,36)(H2,31,32,38,39)/t23?,29-/s2
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0.120n/a 127n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM102857
PNG
(US8541572, 946)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCCCC3)C(=O)c2c1
Show InChI InChI=1/C27H27N5O5/c1-37-21-10-9-20-16-32(24(33)22(20)15-21)17-27(25(34)28-26(35)29-27)12-11-18-5-7-19(8-6-18)23(30-36)31-13-3-2-4-14-31/h5-10,15,23H,2-4,13-14,16-17H2,1H3,(H2,28,29,34,35)/t23?,27-/s2
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0.120n/a 154n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair
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