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96 similar compounds to monomer 50009142

Compile data set for download or QSAR
Wt: 492.5
BDBM10355
Purchase
Wt: 1008.0
BDBM50000151
Wt: 980.0
BDBM50000156
Wt: 1005.1
BDBM50000166
Wt: 768.8
BDBM50001464
Wt: 768.8
BDBM50001437
Wt: 879.9
BDBM50001461
Wt: 780.8
BDBM50001462
Wt: 813.8
BDBM50001724
Wt: 894.7
BDBM50001717
Wt: 783.8
BDBM50001718
Wt: 786.8
BDBM50001719
Wt: 803.3
BDBM50001721
Wt: 847.7
BDBM50001722
Wt: 768.8
BDBM50009139
Displayed 1 to 15 (of 95 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 49 hits for monomerid = 10355,50000151,50000156,50000166,50001464,50001437,50001461,50001462,50001724,50001717,50001718,50001719,50001721,50001722,50009139   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity was determined on delta [3H]-DPDPE site in rat brain synaptosomes by radioreceptor assay


J Med Chem 36: 3748-56 (1994)


Article DOI: 10.1021/jm00076a001
BindingDB Entry DOI: 10.7270/Q2D799HM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001464
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26-,27+,30+,31+/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 1246-55 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9NN9
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001719
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51FN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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0.510n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta in rats by displacing [3H]-DPDPE


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ICE


Bioorg Med Chem Lett 20: 5184-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.004
BindingDB Entry DOI: 10.7270/Q2QZ2B5X
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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0.760n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of IL-1 beta converting enzyme in whole human blood.


Bioorg Med Chem Lett 2: 613-618 (1992)


Article DOI: 10.1016/S0960-894X(01)81209-9
BindingDB Entry DOI: 10.7270/Q2V69JH6
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001717
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51IN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta in rats by displacing [3H]-DPDPE


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001721
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51ClN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta in rats by displacing [3H]-DPDPE


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001722
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51BrN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta in rats by displacing [3H]-DPDPE


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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5n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain membrane


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ICE


Bioorg Med Chem Lett 20: 5184-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.004
BindingDB Entry DOI: 10.7270/Q2QZ2B5X
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009139
PNG
(3-{2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)43-27(17-29(48)49)34(52)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,52)(H,41,51)(H,42,50)(H,43,54)(H,44,53)(H,45,55)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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9.40n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001718
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H53N9O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,38-39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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34n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta in rats by displacing [3H]-DPDPE


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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56n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity was determined on mu [3H]-DAGO site in rat brain synaptosomes by radioreceptor assay


J Med Chem 36: 3748-56 (1994)


Article DOI: 10.1021/jm00076a001
BindingDB Entry DOI: 10.7270/Q2D799HM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50001464
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26-,27+,30+,31+/m1/s1
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57.5n/an/an/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 1246-55 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9NN9
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001464
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26-,27+,30+,31+/m1/s1
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67n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain membrane


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001724
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51N9O12/c1-18(2)30(36(55)40-17-28(39)48)45-37(56)31(19(3)4)44-35(54)27(16-29(49)50)43-34(53)26(15-22-6-10-23(11-7-22)46(57)58)42-32(51)20(5)41-33(52)25(38)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,38H2,1-5H3,(H2,39,48)(H,40,55)(H,41,52)(H,42,51)(H,43,53)(H,44,54)(H,45,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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72n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta in rats by displacing [3H]-DPDPE


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009139
PNG
(3-{2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)43-27(17-29(48)49)34(52)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,52)(H,41,51)(H,42,50)(H,43,54)(H,44,53)(H,45,55)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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150n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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207n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membrane


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001461
PNG
(CHEMBL338466 | {23-[2-Amino-3-(4-hydroxy-phenyl)-p...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC1=O)C(C)C)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C43H61N9O11/c1-23(2)35-42(62)47-29(37(45)57)17-18-33(54)46-19-9-8-12-30(48-38(58)28(44)20-26-13-15-27(53)16-14-26)39(59)49-31(21-25-10-6-5-7-11-25)40(60)50-32(22-34(55)56)41(61)51-36(24(3)4)43(63)52-35/h5-7,10-11,13-16,23-24,28-32,35-36,53H,8-9,12,17-22,44H2,1-4H3,(H2,45,57)(H,46,54)(H,47,62)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,55,56)/t28-,29+,30+,31-,32+,35+,36-/m0/s1
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248n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001721
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51ClN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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287n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001464
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26-,27+,30+,31+/m1/s1
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414n/an/an/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 1246-55 (1994)


BindingDB Entry DOI: 10.7270/Q2CF9NN9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001718
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H53N9O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,38-39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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506n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001719
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51FN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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554n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001461
PNG
(CHEMBL338466 | {23-[2-Amino-3-(4-hydroxy-phenyl)-p...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC1=O)C(C)C)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C43H61N9O11/c1-23(2)35-42(62)47-29(37(45)57)17-18-33(54)46-19-9-8-12-30(48-38(58)28(44)20-26-13-15-27(53)16-14-26)39(59)49-31(21-25-10-6-5-7-11-25)40(60)50-32(22-34(55)56)41(61)51-36(24(3)4)43(63)52-35/h5-7,10-11,13-16,23-24,28-32,35-36,53H,8-9,12,17-22,44H2,1-4H3,(H2,45,57)(H,46,54)(H,47,62)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,55,56)/t28-,29+,30+,31-,32+,35+,36-/m0/s1
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891n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001717
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51IN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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1.41E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001724
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51N9O12/c1-18(2)30(36(55)40-17-28(39)48)45-37(56)31(19(3)4)44-35(54)27(16-29(49)50)43-34(53)26(15-22-6-10-23(11-7-22)46(57)58)42-32(51)20(5)41-33(52)25(38)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,38H2,1-5H3,(H2,39,48)(H,40,55)(H,41,52)(H,42,51)(H,43,53)(H,44,54)(H,45,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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2.39E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001722
PNG
(3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H51BrN8O10/c1-18(2)30(36(55)41-17-28(40)48)46-37(56)31(19(3)4)45-35(54)27(16-29(49)50)44-34(53)26(15-22-6-10-23(38)11-7-22)43-32(51)20(5)42-33(52)25(39)14-21-8-12-24(47)13-9-21/h6-13,18-20,25-27,30-31,47H,14-17,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,51)(H,44,53)(H,45,54)(H,46,56)(H,49,50)/t20-,25+,26+,27+,30+,31+/m1/s1
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4.79E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001464
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26-,27+,30+,31+/m1/s1
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8.65E+3n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membrane


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 8.40n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)


Article DOI: 10.1021/jm900135r
BindingDB Entry DOI: 10.7270/Q2B856G4
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 1 by fluorometric assay


Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA


J Nat Prod 74: 2273-7 (2011)


Article DOI: 10.1021/np2003066
BindingDB Entry DOI: 10.7270/Q2GQ6Z4V
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 6.80E+4n/an/an/an/an/an/a



Institute for Drug Research

Curated by ChEMBL


Assay Description
Amidolytic activity of THP.1 cell lysate against IL-1 beta converting enzyme using C1-Asp-AMC as a substrate


Bioorg Med Chem Lett 8: 1477-82 (1999)

Checked by Author
Article DOI: 10.1016/s0960-894x(98)00244-3
BindingDB Entry DOI: 10.7270/Q2GB24KF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Institute for Drug Research

Curated by ChEMBL


Assay Description
Ability to inhibit IL-1 beta converting enzyme was evaluated in LPS-stimulated human whole blood


Bioorg Med Chem Lett 8: 1477-82 (1999)

Checked by Author
Article DOI: 10.1016/s0960-894x(98)00244-3
BindingDB Entry DOI: 10.7270/Q2GB24KF
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 1.90E+5n/an/an/an/an/an/a



Institute for Drug Research

Curated by ChEMBL


Assay Description
Amidolytic activity of THP.1 cell lysate against Caspase-3 using C3-Asp-AMC as a substrate


Bioorg Med Chem Lett 8: 1477-82 (1999)

Checked by Author
Article DOI: 10.1016/s0960-894x(98)00244-3
BindingDB Entry DOI: 10.7270/Q2GB24KF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ICE


Bioorg Med Chem Lett 20: 5184-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.004
BindingDB Entry DOI: 10.7270/Q2QZ2B5X
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of electrically evoked contractions in Guinea pig ileum


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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n/an/a 0.0803n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of electrically evoked contractions in mouse vas deferens


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50001464
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26-,27+,30+,31+/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of electrically evoked contractions in mouse vas deferens


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50001461
PNG
(CHEMBL338466 | {23-[2-Amino-3-(4-hydroxy-phenyl)-p...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC1=O)C(C)C)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C43H61N9O11/c1-23(2)35-42(62)47-29(37(45)57)17-18-33(54)46-19-9-8-12-30(48-38(58)28(44)20-26-13-15-27(53)16-14-26)39(59)49-31(21-25-10-6-5-7-11-25)40(60)50-32(22-34(55)56)41(61)51-36(24(3)4)43(63)52-35/h5-7,10-11,13-16,23-24,28-32,35-36,53H,8-9,12,17-22,44H2,1-4H3,(H2,45,57)(H,46,54)(H,47,62)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,55,56)/t28-,29+,30+,31-,32+,35+,36-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of electrically evoked contractions in mouse vas deferens


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50001464
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26-,27+,30+,31+/m1/s1
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n/an/a 1.19E+4n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of electrically evoked contractions in Guinea pig ileum


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50001461
PNG
(CHEMBL338466 | {23-[2-Amino-3-(4-hydroxy-phenyl)-p...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC1=O)C(C)C)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C43H61N9O11/c1-23(2)35-42(62)47-29(37(45)57)17-18-33(54)46-19-9-8-12-30(48-38(58)28(44)20-26-13-15-27(53)16-14-26)39(59)49-31(21-25-10-6-5-7-11-25)40(60)50-32(22-34(55)56)41(61)51-36(24(3)4)43(63)52-35/h5-7,10-11,13-16,23-24,28-32,35-36,53H,8-9,12,17-22,44H2,1-4H3,(H2,45,57)(H,46,54)(H,47,62)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,55,56)/t28-,29+,30+,31-,32+,35+,36-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of electrically evoked contractions in Guinea pig ileum


J Med Chem 35: 3956-61 (1992)


Article DOI: 10.1021/jm00099a025
BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
TACR2


(HAMSTER)
BDBM50001437
PNG
(3-Amino-N-[1-(1-{1-[({1-[(1-carbamoyl-2-phenyl-eth...)
Show SMILES CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C
Show InChI InChI=1S/C38H56N8O9/c1-22(2)15-26(19-41-28(34(40)51)16-24-11-7-5-8-12-24)43-31(48)20-42-38(55)33(23(3)4)46-36(53)29(17-25-13-9-6-10-14-25)44-37(54)30(21-47)45-35(52)27(39)18-32(49)50/h5-14,22-23,26-30,33,41,47H,15-21,39H2,1-4H3,(H2,40,51)(H,42,55)(H,43,48)(H,44,54)(H,45,52)(H,46,53)(H,49,50)/t26-,27-,28-,29-,30-,33-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2


J Med Chem 35: 3949-55 (1992)


Article DOI: 10.1021/jm00099a024
BindingDB Entry DOI: 10.7270/Q2FF3SZB
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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n/an/a 369n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Tested for inhibition of amplification of electrically induced twitch in guinea pig ileum (GPI)


J Med Chem 36: 3748-56 (1994)


Article DOI: 10.1021/jm00076a001
BindingDB Entry DOI: 10.7270/Q2D799HM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50001462
PNG
(3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26+,27+,30+,31+/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Tested for inhibition of amplification of electrically induced twitch in mouse vas deferens (MVD)


J Med Chem 36: 3748-56 (1994)


Article DOI: 10.1021/jm00076a001
BindingDB Entry DOI: 10.7270/Q2D799HM
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large subunit


(Homo sapiens (Human))
BDBM50000151
PNG
(2-{2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(4-hydroxy...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C45H69N9O17/c1-10-22(6)36(43(68)50-30(18-34(61)62)40(65)49-29(17-33(59)60)41(66)51-31(45(70)71)15-20(2)3)54-42(67)35(21(4)5)53-44(69)37(24(8)55)52-32(58)19-46-38(63)23(7)47-39(64)28(48-25(9)56)16-26-11-13-27(57)14-12-26/h11-14,20-24,28-31,35-37,55,57H,10,15-19H2,1-9H3,(H,46,63)(H,47,64)(H,48,56)(H,49,65)(H,50,68)(H,51,66)(H,52,58)(H,53,69)(H,54,67)(H,59,60)(H,61,62)(H,70,71)/t22-,23+,24-,28+,29+,30+,31+,35+,36+,37+/m1/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Notre-Dame Hospital Research

Curated by ChEMBL


Assay Description
Inhibitory concentaration against HSV-1 ribonucleotide reductase R1 protein binding


J Med Chem 35: 346-50 (1992)


Article DOI: 10.1021/jm00080a021
BindingDB Entry DOI: 10.7270/Q2348JB2
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large subunit


(Homo sapiens (Human))
BDBM50000166
PNG
(2-{2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(4-hydroxy...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C46H72N10O15/c1-11-24(8)38(45(69)52-30(18-33(47)59)41(65)51-31(19-35(61)62)42(66)53-32(46(70)71)16-21(2)3)56-44(68)37(23(6)7)55-43(67)36(22(4)5)54-34(60)20-48-39(63)25(9)49-40(64)29(50-26(10)57)17-27-12-14-28(58)15-13-27/h12-15,21-25,29-32,36-38,58H,11,16-20H2,1-10H3,(H2,47,59)(H,48,63)(H,49,64)(H,50,57)(H,51,65)(H,52,69)(H,53,66)(H,54,60)(H,55,67)(H,56,68)(H,61,62)(H,70,71)/t24-,25+,29+,30+,31+,32+,36+,37+,38+/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Notre-Dame Hospital Research

Curated by ChEMBL


Assay Description
Inhibitory concentaration against HSV-1 ribonucleotide reductase R1 protein binding


J Med Chem 35: 346-50 (1992)


Article DOI: 10.1021/jm00080a021
BindingDB Entry DOI: 10.7270/Q2348JB2
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large subunit


(Homo sapiens (Human))
BDBM50000156
PNG
(2-{2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(4-hydroxy...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C44H69N9O16/c1-10-22(6)35(42(66)50-31(19-54)40(64)48-29(17-33(59)60)39(63)49-30(44(68)69)15-20(2)3)53-41(65)34(21(4)5)52-43(67)36(24(8)55)51-32(58)18-45-37(61)23(7)46-38(62)28(47-25(9)56)16-26-11-13-27(57)14-12-26/h11-14,20-24,28-31,34-36,54-55,57H,10,15-19H2,1-9H3,(H,45,61)(H,46,62)(H,47,56)(H,48,64)(H,49,63)(H,50,66)(H,51,58)(H,52,67)(H,53,65)(H,59,60)(H,68,69)/t22-,23+,24-,28+,29+,30+,31+,34+,35+,36+/m1/s1
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n/an/a 3.95E+5n/an/an/an/an/an/a



Notre-Dame Hospital Research

Curated by ChEMBL


Assay Description
Inhibitory concentaration against HSV-1 ribonucleotide reductase R1 protein binding


J Med Chem 35: 346-50 (1992)


Article DOI: 10.1021/jm00080a021
BindingDB Entry DOI: 10.7270/Q2348JB2
More data for this
Ligand-Target Pair