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16 similar compounds to monomer 50173112

Compile data set for download or QSAR
Wt: 325.7
BDBM50156790
Wt: 325.3
BDBM50156792
Wt: 309.3
BDBM50156794
Wt: 529.9
BDBM50173114
Wt: 507.5
BDBM50173115
Wt: 416.3
BDBM50173142
Wt: 397.4
BDBM50156776
Wt: 337.3
BDBM50156779
Wt: 1474.7
BDBM50173127
Wt: 1575.8
BDBM50173130
Wt: 347.2
BDBM50173134
Purchase
Wt: 443.4
BDBM50173137
Wt: 939.1
BDBM50173126
Wt: 1042.1
BDBM50173132
Wt: 425.5
BDBM50173117
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 46 hits for monomerid = 50156790,50156792,50156794,50173114,50173115,50173142,50156776,50156779,50173127,50173130,50173134,50173137,50173126,50173132,50173117   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nociceptin receptor


(Homo sapiens (Human))
BDBM50173132
PNG
(CHEMBL3808650)
Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C49H68FN17O8/c1-27(68)62-36(10-5-21-59-48(54)55)42(71)65-39(24-29-14-18-32(69)19-15-29)45(74)66-38(23-28-12-16-31(50)17-13-28)44(73)64-37(11-6-22-60-49(56)57)43(72)67-40(25-30-26-61-34-8-3-2-7-33(30)34)46(75)63-35(41(51)70)9-4-20-58-47(52)53/h2-3,7-8,12-19,26,35-40,61,69H,4-6,9-11,20-25H2,1H3,(H2,51,70)(H,62,68)(H,63,75)(H,64,73)(H,65,71)(H,66,74)(H,67,72)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t35-,36-,37-,38-,39-,40-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counti...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50173126
PNG
(CHEMBL3809510)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C44H70N14O9/c1-4-25(2)36(42(67)54-31(37(46)62)9-5-6-20-45)58-39(64)33(11-8-22-52-44(49)50)55-40(65)34(23-27-12-16-29(60)17-13-27)57-41(66)35(24-28-14-18-30(61)19-15-28)56-38(63)32(53-26(3)59)10-7-21-51-43(47)48/h12-19,25,31-36,60-61H,4-11,20-24,45H2,1-3H3,(H2,46,62)(H,53,59)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H4,47,48,51)(H4,49,50,52)/t25-,31-,32-,33-,34-,35-,36+/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation coun...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156794
PNG
(CHEMBL3792666)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(F)c1
Show InChI InChI=1S/C18H16FN3O/c19-15-3-1-2-13(8-15)17(10-20)18(23)22-16-5-4-14-11-21-7-6-12(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
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1n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.104
BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156790
PNG
(CHEMBL3792549)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1Cl
Show InChI InChI=1S/C18H16ClN3O/c19-17-4-2-1-3-15(17)16(10-20)18(23)22-14-6-5-13-11-21-8-7-12(13)9-14/h1-9,11,16H,10,20H2,(H,22,23)
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1.30n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.104
BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156792
PNG
(CHEMBL3792581)
Show SMILES NCC(C(=O)Nc1ccc2c(O)nccc2c1)c1ccc(F)cc1
Show InChI InChI=1S/C18H16FN3O2/c19-13-3-1-11(2-4-13)16(10-20)18(24)22-14-5-6-15-12(9-14)7-8-21-17(15)23/h1-9,16H,10,20H2,(H,21,23)(H,22,24)
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2n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.104
BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156776
PNG
(CHEMBL3792593)
Show SMILES NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C25H23N3O2/c26-15-24(25(29)28-22-9-6-21-16-27-13-12-20(21)14-22)19-7-10-23(11-8-19)30-17-18-4-2-1-3-5-18/h1-14,16,24H,15,17,26H2,(H,28,29)
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2n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.104
BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50173127
PNG
(CHEMBL3808415)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H107N21O13/c1-5-40(2)60(68(105)86-52(61(75)98)15-8-9-28-73)92-65(102)55(18-12-31-84-72(80)81)88-66(103)56(35-43-19-23-47(94)24-20-43)90-67(104)57(36-44-21-25-48(95)26-22-44)89-63(100)53(16-10-29-82-70(76)77)85-59(97)27-32-93-39-46-14-7-6-13-45(46)37-58(69(93)106)91-64(101)54(17-11-30-83-71(78)79)87-62(99)51(74)38-50-41(3)33-49(96)34-42(50)4/h6-7,13-14,19-26,33-34,40,51-58,60,94-96H,5,8-12,15-18,27-32,35-39,73-74H2,1-4H3,(H2,75,98)(H,85,97)(H,86,105)(H,87,99)(H,88,103)(H,89,100)(H,90,104)(H,91,101)(H,92,102)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t40-,51-,52-,53-,54+,55-,56-,57-,58-,60-/m0/s1
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5n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counti...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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9.60n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counti...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50156779
PNG
(CHEMBL3793368)
Show SMILES COc1cc(ccc1O)C(CN)C(=O)Nc1ccc2cnccc2c1
Show InChI InChI=1S/C19H19N3O3/c1-25-18-9-13(3-5-17(18)23)16(10-20)19(24)22-15-4-2-14-11-21-7-6-12(14)8-15/h2-9,11,16,23H,10,20H2,1H3,(H,22,24)
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10n/an/an/an/an/an/an/an/a



Aerie Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay


Bioorg Med Chem Lett 26: 2475-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.104
BindingDB Entry DOI: 10.7270/Q2VD71CH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50173127
PNG
(CHEMBL3808415)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H107N21O13/c1-5-40(2)60(68(105)86-52(61(75)98)15-8-9-28-73)92-65(102)55(18-12-31-84-72(80)81)88-66(103)56(35-43-19-23-47(94)24-20-43)90-67(104)57(36-44-21-25-48(95)26-22-44)89-63(100)53(16-10-29-82-70(76)77)85-59(97)27-32-93-39-46-14-7-6-13-45(46)37-58(69(93)106)91-64(101)54(17-11-30-83-71(78)79)87-62(99)51(74)38-50-41(3)33-49(96)34-42(50)4/h6-7,13-14,19-26,33-34,40,51-58,60,94-96H,5,8-12,15-18,27-32,35-39,73-74H2,1-4H3,(H2,75,98)(H,85,97)(H,86,105)(H,87,99)(H,88,103)(H,89,100)(H,90,104)(H,91,101)(H,92,102)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t40-,51-,52-,53-,54+,55-,56-,57-,58-,60-/m0/s1
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33n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50173127
PNG
(CHEMBL3808415)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H107N21O13/c1-5-40(2)60(68(105)86-52(61(75)98)15-8-9-28-73)92-65(102)55(18-12-31-84-72(80)81)88-66(103)56(35-43-19-23-47(94)24-20-43)90-67(104)57(36-44-21-25-48(95)26-22-44)89-63(100)53(16-10-29-82-70(76)77)85-59(97)27-32-93-39-46-14-7-6-13-45(46)37-58(69(93)106)91-64(101)54(17-11-30-83-71(78)79)87-62(99)51(74)38-50-41(3)33-49(96)34-42(50)4/h6-7,13-14,19-26,33-34,40,51-58,60,94-96H,5,8-12,15-18,27-32,35-39,73-74H2,1-4H3,(H2,75,98)(H,85,97)(H,86,105)(H,87,99)(H,88,103)(H,89,100)(H,90,104)(H,91,101)(H,92,102)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t40-,51-,52-,53-,54+,55-,56-,57-,58-,60-/m0/s1
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42n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation coun...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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47n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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47n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation coun...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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85n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50173127
PNG
(CHEMBL3808415)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H107N21O13/c1-5-40(2)60(68(105)86-52(61(75)98)15-8-9-28-73)92-65(102)55(18-12-31-84-72(80)81)88-66(103)56(35-43-19-23-47(94)24-20-43)90-67(104)57(36-44-21-25-48(95)26-22-44)89-63(100)53(16-10-29-82-70(76)77)85-59(97)27-32-93-39-46-14-7-6-13-45(46)37-58(69(93)106)91-64(101)54(17-11-30-83-71(78)79)87-62(99)51(74)38-50-41(3)33-49(96)34-42(50)4/h6-7,13-14,19-26,33-34,40,51-58,60,94-96H,5,8-12,15-18,27-32,35-39,73-74H2,1-4H3,(H2,75,98)(H,85,97)(H,86,105)(H,87,99)(H,88,103)(H,89,100)(H,90,104)(H,91,101)(H,92,102)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t40-,51-,52-,53-,54+,55-,56-,57-,58-,60-/m0/s1
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99n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50173126
PNG
(CHEMBL3809510)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C44H70N14O9/c1-4-25(2)36(42(67)54-31(37(46)62)9-5-6-20-45)58-39(64)33(11-8-22-52-44(49)50)55-40(65)34(23-27-12-16-29(60)17-13-27)57-41(66)35(24-28-14-18-30(61)19-15-28)56-38(63)32(53-26(3)59)10-7-21-51-43(47)48/h12-19,25,31-36,60-61H,4-11,20-24,45H2,1-3H3,(H2,46,62)(H,53,59)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H4,47,48,51)(H4,49,50,52)/t25-,31-,32-,33-,34-,35-,36+/m0/s1
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321n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counti...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50173126
PNG
(CHEMBL3809510)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C44H70N14O9/c1-4-25(2)36(42(67)54-31(37(46)62)9-5-6-20-45)58-39(64)33(11-8-22-52-44(49)50)55-40(65)34(23-27-12-16-29(60)17-13-27)57-41(66)35(24-28-14-18-30(61)19-15-28)56-38(63)32(53-26(3)59)10-7-21-51-43(47)48/h12-19,25,31-36,60-61H,4-11,20-24,45H2,1-3H3,(H2,46,62)(H,53,59)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H4,47,48,51)(H4,49,50,52)/t25-,31-,32-,33-,34-,35-,36+/m0/s1
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732n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50173126
PNG
(CHEMBL3809510)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C44H70N14O9/c1-4-25(2)36(42(67)54-31(37(46)62)9-5-6-20-45)58-39(64)33(11-8-22-52-44(49)50)55-40(65)34(23-27-12-16-29(60)17-13-27)57-41(66)35(24-28-14-18-30(61)19-15-28)56-38(63)32(53-26(3)59)10-7-21-51-43(47)48/h12-19,25,31-36,60-61H,4-11,20-24,45H2,1-3H3,(H2,46,62)(H,53,59)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H4,47,48,51)(H4,49,50,52)/t25-,31-,32-,33-,34-,35-,36+/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50173117
PNG
(CHEMBL3809319)
Show SMILES COc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1S/C24H31N3O4/c1-17(26-9-13-31-22-7-4-3-6-21(22)30-2)14-18-15-19-8-11-27(10-5-12-28)23(19)20(16-18)24(25)29/h3-4,6-8,11,15-17,26,28H,5,9-10,12-14H2,1-2H3,(H2,25,29)
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n/an/a 4.40n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50173115
PNG
(CHEMBL3809840)
Show SMILES CC(Cc1cc(C(N)=O)c2n(CCCO)ccc2c1)NCCOc1cc(C)ccc1OCC(F)(F)F
Show InChI InChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)
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n/an/a 2.20n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a 7.90E+3n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 10 Hz stimulated Nav1.2 (unknown origin) by manual patch clamp method


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50173114
PNG
(CHEMBL3810005)
Show SMILES CC(Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1cc(Cl)ccc1OCC(F)(F)F
Show InChI InChI=1S/C25H31ClF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-4,12-14,16,31,33H,2,5-11,15H2,1H3,(H2,30,34)
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n/an/a 1.21E+3n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50173126
PNG
(CHEMBL3809510)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C44H70N14O9/c1-4-25(2)36(42(67)54-31(37(46)62)9-5-6-20-45)58-39(64)33(11-8-22-52-44(49)50)55-40(65)34(23-27-12-16-29(60)17-13-27)57-41(66)35(24-28-14-18-30(61)19-15-28)56-38(63)32(53-26(3)59)10-7-21-51-43(47)48/h12-19,25,31-36,60-61H,4-11,20-24,45H2,1-3H3,(H2,46,62)(H,53,59)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H4,47,48,51)(H4,49,50,52)/t25-,31-,32-,33-,34-,35-,36+/m0/s1
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n/an/an/an/a 29n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated f...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50173127
PNG
(CHEMBL3808415)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H107N21O13/c1-5-40(2)60(68(105)86-52(61(75)98)15-8-9-28-73)92-65(102)55(18-12-31-84-72(80)81)88-66(103)56(35-43-19-23-47(94)24-20-43)90-67(104)57(36-44-21-25-48(95)26-22-44)89-63(100)53(16-10-29-82-70(76)77)85-59(97)27-32-93-39-46-14-7-6-13-45(46)37-58(69(93)106)91-64(101)54(17-11-30-83-71(78)79)87-62(99)51(74)38-50-41(3)33-49(96)34-42(50)4/h6-7,13-14,19-26,33-34,40,51-58,60,94-96H,5,8-12,15-18,27-32,35-39,73-74H2,1-4H3,(H2,75,98)(H,85,97)(H,86,105)(H,87,99)(H,88,103)(H,89,100)(H,90,104)(H,91,101)(H,92,102)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t40-,51-,52-,53-,54+,55-,56-,57-,58-,60-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated f...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50173114
PNG
(CHEMBL3810005)
Show SMILES CC(Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1cc(Cl)ccc1OCC(F)(F)F
Show InChI InChI=1S/C25H31ClF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-4,12-14,16,31,33H,2,5-11,15H2,1H3,(H2,30,34)
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n/an/a 3.20n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50173127
PNG
(CHEMBL3808415)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H107N21O13/c1-5-40(2)60(68(105)86-52(61(75)98)15-8-9-28-73)92-65(102)55(18-12-31-84-72(80)81)88-66(103)56(35-43-19-23-47(94)24-20-43)90-67(104)57(36-44-21-25-48(95)26-22-44)89-63(100)53(16-10-29-82-70(76)77)85-59(97)27-32-93-39-46-14-7-6-13-45(46)37-58(69(93)106)91-64(101)54(17-11-30-83-71(78)79)87-62(99)51(74)38-50-41(3)33-49(96)34-42(50)4/h6-7,13-14,19-26,33-34,40,51-58,60,94-96H,5,8-12,15-18,27-32,35-39,73-74H2,1-4H3,(H2,75,98)(H,85,97)(H,86,105)(H,87,99)(H,88,103)(H,89,100)(H,90,104)(H,91,101)(H,92,102)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t40-,51-,52-,53-,54+,55-,56-,57-,58-,60-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced contraction by isometric force transducer a...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced contraction by isometric force transducer a...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Opioid receptors; mu and delta


(MOUSE)
BDBM50173127
PNG
(CHEMBL3808415)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H107N21O13/c1-5-40(2)60(68(105)86-52(61(75)98)15-8-9-28-73)92-65(102)55(18-12-31-84-72(80)81)88-66(103)56(35-43-19-23-47(94)24-20-43)90-67(104)57(36-44-21-25-48(95)26-22-44)89-63(100)53(16-10-29-82-70(76)77)85-59(97)27-32-93-39-46-14-7-6-13-45(46)37-58(69(93)106)91-64(101)54(17-11-30-83-71(78)79)87-62(99)51(74)38-50-41(3)33-49(96)34-42(50)4/h6-7,13-14,19-26,33-34,40,51-58,60,94-96H,5,8-12,15-18,27-32,35-39,73-74H2,1-4H3,(H2,75,98)(H,85,97)(H,86,105)(H,87,99)(H,88,103)(H,89,100)(H,90,104)(H,91,101)(H,92,102)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t40-,51-,52-,53-,54+,55-,56-,57-,58-,60-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas deferans assessed as inhibition of electrically-induced longitudinal musc...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Opioid receptors; mu and delta


(MOUSE)
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas deferans assessed as inhibition of electrically-induced longitudinal musc...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a 250n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin) assessed as inhibition of late sodium current by manual patch clamp method


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 1 Hz stimulated Nav1.5 (unknown origin) assessed as inhibition of peak sodium current by manual patch clamp method


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a>3.00E+3n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 3 Hz stimulated Nav1.5 (unknown origin) assessed as inhibition of peak sodium current by manual patch clamp method


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.1 (Nav1.1)


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 1 Hz stimulated Nav1.1 (unknown origin) by manual patch clamp method


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.1 (Nav1.1)


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a 400n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 10 Hz stimulated Nav1.1 (unknown origin) by manual patch clamp method


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a 333n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions f...


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50173137
PNG
(CHEMBL3809097)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2ccc3nn(Cc4nnc(o4)C4CC4)c(=O)n3c2)cc1
Show InChI InChI=1S/C24H18FN5O3/c25-18-6-10-20(11-7-18)32-19-8-3-15(4-9-19)17-5-12-21-28-30(24(31)29(21)13-17)14-22-26-27-23(33-22)16-1-2-16/h3-13,16H,1-2,14H2
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n/an/a 7.40E+5n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions f...


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50173142
PNG
(CHEMBL3810147)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nn(Cc3nc(co3)C3CC3)c(=O)n2c1
Show InChI InChI=1S/C20H15F3N4O3/c21-20(22,23)30-15-6-3-12(4-7-15)14-5-8-17-25-27(19(28)26(17)9-14)10-18-24-16(11-29-18)13-1-2-13/h3-9,11,13H,1-2,10H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 0.1 Hz stimulated human Nav1.5alpha expressed in HEK293 cells assessed as inhibition of late sodium current with 3 compound additions f...


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a>1.00E+4n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a 400n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of 1 Hz stimulated Nav1.2 (unknown origin) by manual patch clamp method


Bioorg Med Chem Lett 26: 3207-11 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.096
BindingDB Entry DOI: 10.7270/Q2PG1TNG
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173115
PNG
(CHEMBL3809840)
Show SMILES CC(Cc1cc(C(N)=O)c2n(CCCO)ccc2c1)NCCOc1cc(C)ccc1OCC(F)(F)F
Show InChI InChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)
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n/an/a 1.35E+3n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50173134
PNG
(CHEMBL3809595)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2nnc(n2c1)C(F)(F)F
Show InChI InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
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n/an/a 333n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Inhibition of Nav 1.5 (unknown origin) assessed as reduction in late channel current


Bioorg Med Chem Lett 26: 3202-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.101
BindingDB Entry DOI: 10.7270/Q21R6SDP
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173114
PNG
(CHEMBL3810005)
Show SMILES CC(Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1cc(Cl)ccc1OCC(F)(F)F
Show InChI InChI=1S/C25H31ClF3N3O4/c1-16(31-6-10-35-22-14-19(26)3-4-21(22)36-15-25(27,28)29)11-17-12-18-5-8-32(7-2-9-33)23(18)20(13-17)24(30)34/h3-4,12-14,16,31,33H,2,5-11,15H2,1H3,(H2,30,34)
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n/an/a 410n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50173115
PNG
(CHEMBL3809840)
Show SMILES CC(Cc1cc(C(N)=O)c2n(CCCO)ccc2c1)NCCOc1cc(C)ccc1OCC(F)(F)F
Show InChI InChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50173117
PNG
(CHEMBL3809319)
Show SMILES COc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1S/C24H31N3O4/c1-17(26-9-13-31-22-7-4-3-6-21(22)30-2)14-18-15-19-8-11-27(10-5-12-28)23(19)20(16-18)24(25)29/h3-4,6-8,11,15-17,26,28H,5,9-10,12-14H2,1-2H3,(H2,25,29)
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n/an/a 263n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization a...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50173117
PNG
(CHEMBL3809319)
Show SMILES COc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2n(CCCO)ccc2c1
Show InChI InChI=1S/C24H31N3O4/c1-17(26-9-13-31-22-7-4-3-6-21(22)30-2)14-18-15-19-8-11-27(10-5-12-28)23(19)20(16-18)24(25)29/h3-4,6-8,11,15-17,26,28H,5,9-10,12-14H2,1-2H3,(H2,25,29)
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n/an/a 0.400n/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mob...


J Med Chem 59: 3826-39 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02023
BindingDB Entry DOI: 10.7270/Q22N5461
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated f...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair