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Compile Data Set for Download or QSAR

Found 70 hits from Alkermes, Inc.   
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
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148986
PNG
(US8962646, 8)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cn[nH]c2)c(O)c31
Show InChI InChI=1S/C29H32N4O4/c1-33-13-11-28-15-22(34)8-10-29(28,37)24(33)14-20-6-7-23(26(35)25(20)28)27(36)30-12-9-18-2-4-19(5-3-18)21-16-31-32-17-21/h2-7,16-17,24,35,37H,8-15H2,1H3,(H,30,36)(H,31,32)/t24-,28-,29-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148977
PNG
(US8962646, A)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1C3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10?,11?,13-,16-,17-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148978
PNG
(US8962646, B)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccccc2)c(O)c31
Show InChI InChI=1S/C32H34N2O4/c1-34-18-16-31-20-25(35)13-15-32(31,38)27(34)19-24-11-12-26(29(36)28(24)31)30(37)33-17-14-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-12,27,36,38H,13-20H2,1H3,(H,33,37)/t27-,31-,32-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148988
PNG
(US8962646, 10)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cc[nH]c(=O)c2)c(O)c31
Show InChI InChI=1S/C31H33N3O5/c1-34-15-12-30-18-23(35)8-11-31(30,39)25(34)16-22-6-7-24(28(37)27(22)30)29(38)33-13-9-19-2-4-20(5-3-19)21-10-14-32-26(36)17-21/h2-7,10,14,17,25,37,39H,8-9,11-13,15-16,18H2,1H3,(H,32,36)(H,33,38)/t25-,30-,31-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148985
PNG
(US8962646, 7)
Show SMILES CO[C@@]12CCC(=O)C[C@@]11CCN(C)[C@@H]2Cc2ccc(C(=O)NCCc3ccc(cc3)-c3c[nH]c(=O)[nH]c3=O)c(O)c12
Show InChI InChI=1S/C31H34N4O6/c1-35-14-12-30-16-21(36)9-11-31(30,41-2)24(35)15-20-7-8-22(26(37)25(20)30)27(38)32-13-10-18-3-5-19(6-4-18)23-17-33-29(40)34-28(23)39/h3-8,17,24,37H,9-16H2,1-2H3,(H,32,38)(H2,33,34,39,40)/t24-,30-,31-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148981
PNG
(US8962646, 3)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccc(=O)[nH]c2)c(O)c31
Show InChI InChI=1S/C31H33N3O5/c1-34-15-13-30-17-23(35)10-12-31(30,39)25(34)16-21-6-8-24(28(37)27(21)30)29(38)32-14-11-19-2-4-20(5-3-19)22-7-9-26(36)33-18-22/h2-9,18,25,37,39H,10-17H2,1H3,(H,32,38)(H,33,36)/t25-,30-,31-/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148980
PNG
(US8962646, 2)
Show SMILES Oc1c(ccc2C[C@H]3N(CCc4ccccc4)CC[C@@]4(CC(=O)CC[C@@]34O)c12)C(=O)NCCc1ccc(cc1)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C37H38N4O6/c42-27-12-15-37(47)30-20-26-10-11-28(32(43)31(26)36(37,21-27)16-19-41(30)18-14-23-4-2-1-3-5-23)33(44)38-17-13-24-6-8-25(9-7-24)29-22-39-35(46)40-34(29)45/h1-11,22,30,43,47H,12-21H2,(H,38,44)(H2,39,40,45,46)/t30-,36-,37-/m1/s1
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0.660n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM148978
PNG
(US8962646, B)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccccc2)c(O)c31
Show InChI InChI=1S/C32H34N2O4/c1-34-18-16-31-20-25(35)13-15-32(31,38)27(34)19-24-11-12-26(29(36)28(24)31)30(37)33-17-14-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-12,27,36,38H,13-20H2,1H3,(H,33,37)/t27-,31-,32-/m1/s1
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0.710n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148982
PNG
(US8962646, 4)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cnc(O)nc2O)c(O)c31
Show InChI InChI=1S/C30H32N4O6/c1-34-13-11-29-15-20(35)8-10-30(29,40)23(34)14-19-6-7-21(25(36)24(19)29)26(37)31-12-9-17-2-4-18(5-3-17)22-16-32-28(39)33-27(22)38/h2-7,16,23,36,40H,8-15H2,1H3,(H,31,37)(H2,32,33,38,39)/t23-,29-,30-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148989
PNG
(US8962646, 11)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cnc(=O)[nH]c2)c(O)c31
Show InChI InChI=1S/C30H32N4O5/c1-34-13-11-29-15-22(35)8-10-30(29,39)24(34)14-20-6-7-23(26(36)25(20)29)27(37)31-12-9-18-2-4-19(5-3-18)21-16-32-28(38)33-17-21/h2-7,16-17,24,36,39H,8-15H2,1H3,(H,31,37)(H,32,33,38)/t24-,29-,30-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148987
PNG
(US8962646, 9)
Show SMILES CN1CC[C@]23CC(=O)CCC2[C@H]1Cc1ccc(C(=O)NCCc2nc4ccccc4[nH]2)c(O)c31
Show InChI InChI=1S/C27H30N4O3/c1-31-13-11-27-15-17(32)7-9-19(27)22(31)14-16-6-8-18(25(33)24(16)27)26(34)28-12-10-23-29-20-4-2-3-5-21(20)30-23/h2-6,8,19,22,33H,7,9-15H2,1H3,(H,28,34)(H,29,30)/t19?,22-,27+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148983
PNG
(US8962646, 5)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2c[nH]c(=O)[nH]c2=O)c(O)c31
Show InChI InChI=1S/C30H32N4O6/c1-34-13-11-29-15-20(35)8-10-30(29,40)23(34)14-19-6-7-21(25(36)24(19)29)26(37)31-12-9-17-2-4-18(5-3-17)22-16-32-28(39)33-27(22)38/h2-7,16,23,36,40H,8-15H2,1H3,(H,31,37)(H2,32,33,38,39)/t23-,29-,30-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148986
PNG
(US8962646, 8)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cn[nH]c2)c(O)c31
Show InChI InChI=1S/C29H32N4O4/c1-33-13-11-28-15-22(34)8-10-29(28,37)24(33)14-20-6-7-23(26(35)25(20)28)27(36)30-12-9-18-2-4-19(5-3-18)21-16-31-32-17-21/h2-7,16-17,24,35,37H,8-15H2,1H3,(H,30,36)(H,31,32)/t24-,28-,29-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148984
PNG
(US8962646, 6)
Show SMILES CN1CC[C@]23CC(=C)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2c[nH]c(=O)[nH]c2=O)c(O)c31
Show InChI InChI=1S/C31H34N4O5/c1-18-9-11-31(40)24-15-21-7-8-22(26(36)25(21)30(31,16-18)12-14-35(24)2)27(37)32-13-10-19-3-5-20(6-4-19)23-17-33-29(39)34-28(23)38/h3-8,17,24,36,40H,1,9-16H2,2H3,(H,32,37)(H2,33,34,38,39)/t24-,30-,31-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148978
PNG
(US8962646, B)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccccc2)c(O)c31
Show InChI InChI=1S/C32H34N2O4/c1-34-18-16-31-20-25(35)13-15-32(31,38)27(34)19-24-11-12-26(29(36)28(24)31)30(37)33-17-14-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-12,27,36,38H,13-20H2,1H3,(H,33,37)/t27-,31-,32-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148988
PNG
(US8962646, 10)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cc[nH]c(=O)c2)c(O)c31
Show InChI InChI=1S/C31H33N3O5/c1-34-15-12-30-18-23(35)8-11-31(30,39)25(34)16-22-6-7-24(28(37)27(22)30)29(38)33-13-9-19-2-4-20(5-3-19)21-10-14-32-26(36)17-21/h2-7,10,14,17,25,37,39H,8-9,11-13,15-16,18H2,1H3,(H,32,36)(H,33,38)/t25-,30-,31-/m1/s1
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10n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148977
PNG
(US8962646, A)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1C3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10?,11?,13-,16-,17-/m0/s1
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11n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148981
PNG
(US8962646, 3)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2ccc(=O)[nH]c2)c(O)c31
Show InChI InChI=1S/C31H33N3O5/c1-34-15-13-30-17-23(35)10-12-31(30,39)25(34)16-21-6-8-24(28(37)27(21)30)29(38)32-14-11-19-2-4-20(5-3-19)22-7-9-26(36)33-18-22/h2-9,18,25,37,39H,10-17H2,1H3,(H,32,38)(H,33,36)/t25-,30-,31-/m1/s1
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17n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM148986
PNG
(US8962646, 8)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cn[nH]c2)c(O)c31
Show InChI InChI=1S/C29H32N4O4/c1-33-13-11-28-15-22(34)8-10-29(28,37)24(33)14-20-6-7-23(26(35)25(20)28)27(36)30-12-9-18-2-4-19(5-3-18)21-16-31-32-17-21/h2-7,16-17,24,35,37H,8-15H2,1H3,(H,30,36)(H,31,32)/t24-,28-,29-/m1/s1
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19n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148980
PNG
(US8962646, 2)
Show SMILES Oc1c(ccc2C[C@H]3N(CCc4ccccc4)CC[C@@]4(CC(=O)CC[C@@]34O)c12)C(=O)NCCc1ccc(cc1)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C37H38N4O6/c42-27-12-15-37(47)30-20-26-10-11-28(32(43)31(26)36(37,21-27)16-19-41(30)18-14-23-4-2-1-3-5-23)33(44)38-17-13-24-6-8-25(9-7-24)29-22-39-35(46)40-34(29)45/h1-11,22,30,43,47H,12-21H2,(H,38,44)(H2,39,40,45,46)/t30-,36-,37-/m1/s1
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24n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM148979
PNG
(US8962646, 1)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2nc4ccccc4[nH]2)c(O)c31
Show InChI InChI=1S/C27H30N4O4/c1-31-13-11-26-15-17(32)8-10-27(26,35)21(31)14-16-6-7-18(24(33)23(16)26)25(34)28-12-9-22-29-19-4-2-3-5-20(19)30-22/h2-7,21,33,35H,8-15H2,1H3,(H,28,34)(H,29,30)/t21-,26-,27-/m1/s1
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27n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039998
PNG
(CHEMBL99129 | [(S)-1-((S)-1-Ethylcarbamoyl-butylca...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17-,18-/m0/s1
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32n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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35n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 2 from placenta


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040007
PNG
(CHEMBL316932 | [(S)-1-((S)-1-Ethylcarbamoyl-2-phen...)
Show SMILES CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22-/m0/s1
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36n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain 2


(Bos taurus)
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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40n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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42n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on porcine calpain 2 from kidney


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148985
PNG
(US8962646, 7)
Show SMILES CO[C@@]12CCC(=O)C[C@@]11CCN(C)[C@@H]2Cc2ccc(C(=O)NCCc3ccc(cc3)-c3c[nH]c(=O)[nH]c3=O)c(O)c12
Show InChI InChI=1S/C31H34N4O6/c1-35-14-12-30-16-21(36)9-11-31(30,41-2)24(35)15-20-7-8-22(26(37)25(20)30)27(38)32-13-10-18-3-5-19(6-4-18)23-17-33-29(40)34-28(23)39/h3-8,17,24,37H,9-16H2,1-2H3,(H,32,38)(H2,33,34,39,40)/t24-,30-,31-/m1/s1
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42n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Calpain 2


(Bos taurus)
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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50n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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51n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on porcine calpain 2 from kidney


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148983
PNG
(US8962646, 5)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2c[nH]c(=O)[nH]c2=O)c(O)c31
Show InChI InChI=1S/C30H32N4O6/c1-34-13-11-29-15-20(35)8-10-30(29,40)23(34)14-19-6-7-21(25(36)24(19)29)26(37)31-12-9-17-2-4-18(5-3-17)22-16-32-28(39)33-27(22)38/h2-7,16,23,36,40H,8-15H2,1H3,(H,31,37)(H2,32,33,38,39)/t23-,29-,30-/m1/s1
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51n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040009
PNG
(CHEMBL101791 | {(S)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22-/m0/s1
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61n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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66n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 1 from erythrocytes


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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73n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 2 from placenta


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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74n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 1 from erythrocytes


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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78n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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78n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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89n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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89n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039999
PNG
((S)-2-[(R)-3-((S)-2-Benzyloxycarbonylamino-4-methy...)
Show SMILES COC(=O)[C@H](C)NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H35N3O7/c1-18(2)15-23(31-28(36)38-17-21-13-9-6-10-14-21)25(33)30-22(16-20-11-7-5-8-12-20)24(32)26(34)29-19(3)27(35)37-4/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,29,34)(H,30,33)(H,31,36)/t19-,22+,23-/m0/s1
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92n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040000
PNG
(CHEMBL327974 | {(R)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22+/m0/s1
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93n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM148984
PNG
(US8962646, 6)
Show SMILES CN1CC[C@]23CC(=C)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2c[nH]c(=O)[nH]c2=O)c(O)c31
Show InChI InChI=1S/C31H34N4O5/c1-18-9-11-31(40)24-15-21-7-8-22(26(36)25(21)30(31,16-18)12-14-35(24)2)27(37)32-13-10-19-3-5-20(6-4-19)23-17-33-29(39)34-28(23)38/h3-8,17,24,36,40H,1,9-16H2,2H3,(H,32,37)(H2,33,34,38,39)/t24-,30-,31-/m1/s1
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US Patent
97n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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109n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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109n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040001
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-4-meth...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t17-,18-,19-/m0/s1
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116n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039996
PNG
(CHEMBL98950 | Morpholine-4-carboxylic acid [(S)-1-...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
Show InChI InChI=1S/C17H32N4O4/c1-4-18-15(22)6-5-7-19-16(23)14(12-13(2)3)20-17(24)21-8-10-25-11-9-21/h13-14H,4-12H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)/t14-/m0/s1
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119n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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122n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040004
PNG
(CHEMBL330417 | {(S)-1-[(R)-1-Benzyl-2-(2-ethanesul...)
Show SMILES CCS(=O)(=O)CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O7S/c1-4-39(36,37)16-15-29-27(34)25(32)23(18-21-11-7-5-8-12-21)30-26(33)24(17-20(2)3)31-28(35)38-19-22-13-9-6-10-14-22/h5-14,20,23-24H,4,15-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t23-,24+/m1/s1
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129n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain 2


(Bos taurus)
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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138n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain II from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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138n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain II from placenta


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM148988
PNG
(US8962646, 10)
Show SMILES CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(cc2)-c2cc[nH]c(=O)c2)c(O)c31
Show InChI InChI=1S/C31H33N3O5/c1-34-15-12-30-18-23(35)8-11-31(30,39)25(34)16-22-6-7-24(28(37)27(22)30)29(38)33-13-9-19-2-4-20(5-3-19)21-10-14-32-26(36)17-21/h2-7,10,14,17,25,37,39H,8-9,11-13,15-16,18H2,1H3,(H,32,36)(H,33,38)/t25-,30-,31-/m1/s1
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140n/an/an/an/an/an/an/an/a



Alkermes, Inc.

US Patent


Assay Description
Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method us...


US Patent US8962646 (2015)


BindingDB Entry DOI: 10.7270/Q2C8280V
More data for this
Ligand-Target Pair
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