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Found 1037 hits with Last Name = 'ferguson' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.000800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Wild-type kappa opioid receptor expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50033535
PNG
(CHEMBL331883 | N-[(3R,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1


J Med Chem 43: 381-91 (2000)


BindingDB Entry DOI: 10.7270/Q2DN45RB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50021347
PNG
(CHEMBL12391 | N-(3-Methyl-1-phenethyl-piperidin-4-...)
Show SMILES CCC(=O)N([C@H]1CCN(CCc2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1


J Med Chem 43: 381-91 (2000)


BindingDB Entry DOI: 10.7270/Q2DN45RB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50012477
PNG
(1-Phenethyl-4-(phenyl-propionyl-amino)-piperidine-...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC
Show InChI InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
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0.0240n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1


J Med Chem 43: 381-91 (2000)


BindingDB Entry DOI: 10.7270/Q2DN45RB
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071565
PNG
(2-(2,2-Diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-...)
Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O |t:1|
Show InChI InChI=1S/C38H43N7O6/c1-25-22-32(35(48)42-31(14-8-9-20-39)33(46)36(49)41-21-19-26-15-17-29(18-16-26)34(40)47)45-38(51)43(37(50)44(45)23-25)24-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,15-18,22,30-32H,8-9,14,19-21,23-24,39H2,1H3,(H2,40,47)(H,41,49)(H,42,48)
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0.0350n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50033533
PNG
(CHEMBL121403 | N-[(3R,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1


J Med Chem 43: 381-91 (2000)


BindingDB Entry DOI: 10.7270/Q2DN45RB
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from opioid receptor kappa 1 expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50084768
PNG
(N-(4-Methoxymethyl-1-phenethyl-piperidin-4-yl)-N-p...)
Show SMILES CCC(=O)N(c1ccccc1)[C@]1(COC)CC[NH+](CCc2ccccc2)CC1 |wU:11.11,wD:11.12,(12.88,-3.1,;11.39,-2.71,;10.3,-3.8,;10.51,-5.33,;8.97,-3.03,;8.97,-1.49,;10.3,-.72,;10.29,.82,;8.94,1.58,;7.61,.79,;7.63,-.73,;7.89,-4.13,;7.87,-5.67,;6.54,-6.44,;6.53,-7.98,;7.63,-2.6,;5.86,-2.62,;4.81,-1.8,;3.88,-3.03,;2.36,-2.85,;1.45,-4.09,;-.09,-3.93,;-1,-5.16,;-.39,-6.58,;1.15,-6.75,;2.06,-5.51,;5.07,-3.34,;6.91,-3.34,)|
Show InChI InChI=1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3/p+1
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0.0890n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1


J Med Chem 43: 381-91 (2000)


BindingDB Entry DOI: 10.7270/Q2DN45RB
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.190n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from delta receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071575
PNG
(2,2-Dibutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-...)
Show SMILES CCCCC1(CCCC)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:14|
Show InChI InChI=1S/C33H48N6O6/c1-4-6-16-33(17-7-5-2)31(44)38-21-22(3)20-26(39(38)32(33)45)29(42)37-25(10-8-9-18-34)27(40)30(43)36-19-15-23-11-13-24(14-12-23)28(35)41/h11-14,20,25-26H,4-10,15-19,21,34H2,1-3H3,(H2,35,41)(H,36,43)(H,37,42)
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0.200n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090099
PNG
(5'-Amidinomethyl-17-cyclopropylmethyl-6,7-didehydr...)
Show SMILES NC(=N)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:12:13:25:17.23.22,31:14:25:17.23.22|
Show InChI InChI=1S/C28H30N4O3/c29-22(30)10-15-3-5-19-17(9-15)18-12-28(34)21-11-16-4-6-20(33)25-23(16)27(28,26(35-25)24(18)31-19)7-8-32(21)13-14-1-2-14/h3-6,9,14,21,26,31,33-34H,1-2,7-8,10-13H2,(H3,29,30)/t21?,26-,27-,28+/m0/s1
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0.214n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090102
PNG
(5'-N-Biguanidino-17-cyclopropylmethyl-6,7-didehydr...)
Show SMILES NC(=N)N=C(N)Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:3.2,TLB:15:16:28:20.26.25,34:17:28:20.26.25|
Show InChI InChI=1S/C28H31N7O3/c29-25(30)34-26(31)32-15-4-5-18-16(10-15)17-11-28(37)20-9-14-3-6-19(36)23-21(14)27(28,24(38-23)22(17)33-18)7-8-35(20)12-13-1-2-13/h3-6,10,13,20,24,33,36-37H,1-2,7-9,11-12H2,(H6,29,30,31,32,34)/t20?,24-,27-,28+/m0/s1
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0.226n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from delta-W284E-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090100
PNG
(CHEMBL319202 | Norbinaltorphimine (norBNI))
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2CC4(O)[C@H]6Cc7ccc(O)c8OC(c2c1CC35O)C4(CCN6CC1CC1)c78 |TLB:24:23:48.27.26:43.41.42,3:4:38:7.13.12,32:48:23:43.41.42,THB:22:23:48.27.26:43.41.42,28:27:23:43.41.42|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-14-28-40(47)16-24-29(35-37(40,30(21)33(25)48-35)9-11-43(28)18-20-3-4-20)23-15-39(46)27-13-22-6-8-26(45)34-31(22)38(39,36(49-34)32(23)41-24)10-12-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27?,28-,35?,36?,37?,38+,39?,40?/m1/s1
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0.244n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50071570
PNG
(8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-...)
Show SMILES COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:18|
Show InChI InChI=1S/C34H43N7O7/c1-21(2)20-25-13-16-28(41-34(47)39(33(46)40(25)41)24-11-14-26(48-3)15-12-24)31(44)38-27(6-4-5-18-35)29(42)32(45)37-19-17-22-7-9-23(10-8-22)30(36)43/h7-16,21,25,27-28H,4-6,17-20,35H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)
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0.280n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071573
PNG
(2-(2,2-Diphenyl-ethyl)-1,3-dioxo-2,3,5,8-tetrahydr...)
Show SMILES NCCCCC(NC(=O)C1C=CCn2n1c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:10|
Show InChI InChI=1S/C37H41N7O6/c38-21-8-7-14-30(32(45)35(48)40-22-20-25-16-18-28(19-17-25)33(39)46)41-34(47)31-15-9-23-43-36(49)42(37(50)44(31)43)24-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,9-13,15-19,29-31H,7-8,14,20-24,38H2,(H2,39,46)(H,40,48)(H,41,47)
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0.300n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090103
PNG
(5'-(Trimethylammonium)methyl-17-cyclopropylmethyl-...)
Show SMILES C[N+](C)(C)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:13:14:26:18.24.23,32:15:26:18.24.23|
Show InChI InChI=1S/C30H35N3O3/c1-33(2,3)16-18-6-8-22-20(12-18)21-14-30(35)24-13-19-7-9-23(34)27-25(19)29(30,28(36-27)26(21)31-22)10-11-32(24)15-17-4-5-17/h6-9,12,17,24,28,31,35H,4-5,10-11,13-16H2,1-3H3/p+1/t24?,28-,29-,30+/m0/s1
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0.354n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.360n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from mu-W318A-receptor expressed in HEK 293


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from mu-W318A-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from mu-W318A-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50071571
PNG
(8-Isobutyl-2-(3-methyl-butyl)-1,3-dioxo-2,3,5,8-te...)
Show SMILES CC(C)CCn1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:14|
Show InChI InChI=1S/C32H47N7O6/c1-20(2)15-18-37-31(44)38-24(19-21(3)4)12-13-26(39(38)32(37)45)29(42)36-25(7-5-6-16-33)27(40)30(43)35-17-14-22-8-10-23(11-9-22)28(34)41/h8-13,20-21,24-26H,5-7,14-19,33H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)
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0.430n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090101
PNG
(5'-Amidino-17-cyclopropylmethyl-6,7-didehydro-4,5a...)
Show SMILES NC(=N)c1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C27H28N4O3/c28-25(29)15-3-5-18-16(9-15)17-11-27(33)20-10-14-4-6-19(32)23-21(14)26(27,24(34-23)22(17)30-18)7-8-31(20)12-13-1-2-13/h3-6,9,13,20,24,30,32-33H,1-2,7-8,10-12H2,(H3,28,29)/t20?,24-,26-,27+/m0/s1
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0.529n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding constant against E203Q,D204N,D206N EL-2 Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding constant against wild type EL-2 Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090097
PNG
(5'-(Dimethylamino)methyl-17-cyclopropylmethyl-6,7-...)
Show SMILES CN(C)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:12:13:25:17.23.22,31:14:25:17.23.22|
Show InChI InChI=1S/C29H33N3O3/c1-31(2)14-17-5-7-21-19(11-17)20-13-29(34)23-12-18-6-8-22(33)26-24(18)28(29,27(35-26)25(20)30-21)9-10-32(23)15-16-3-4-16/h5-8,11,16,23,27,30,33-34H,3-4,9-10,12-15H2,1-2H3/t23?,27-,28-,29+/m0/s1
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0.823n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding constant against E203Q,D204N,D206N,E209Q EL-2 Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50100462
PNG
(6`-guanidino-17-(cyclopropylmethyl)-6,7-didehydro-...)
Show SMILES NC(N)=Nc1ccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c2c1)[C@]4(CCN5CC1CC1)c67 |wU:10.10,wD:26.39,21.20,THB:19:34:10:29.27.28,15:14:10:29.27.28,(16.18,-14.68,;17.06,-15.94,;18.6,-15.8,;16.41,-17.34,;14.87,-17.48,;14,-16.22,;12.47,-16.36,;11.84,-17.76,;10.38,-18.21,;9.06,-17.41,;7.72,-18.16,;8.12,-16.67,;6.39,-17.38,;5.05,-18.14,;5.04,-19.68,;3.72,-20.45,;3.72,-21.99,;5.04,-22.76,;5.04,-24.3,;6.37,-21.99,;8.59,-21.98,;9.01,-20.49,;10.36,-19.75,;11.81,-20.24,;12.72,-19,;14.24,-18.86,;7.68,-19.7,;5.72,-18.42,;5.32,-16.92,;6.42,-15.84,;5.09,-15.06,;5.09,-13.52,;4.32,-12.18,;5.88,-12.19,;6.37,-20.45,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20?,24-,26-,27+/m0/s1
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1.13n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding to wild-type opioid receptor kappa 1 using [3H]diprenorphine in transiently expressed rat HEK293 cells


J Med Chem 44: 2073-9 (2001)


BindingDB Entry DOI: 10.7270/Q2416XRH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50100462
PNG
(6`-guanidino-17-(cyclopropylmethyl)-6,7-didehydro-...)
Show SMILES NC(N)=Nc1ccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c2c1)[C@]4(CCN5CC1CC1)c67 |wU:10.10,wD:26.39,21.20,THB:19:34:10:29.27.28,15:14:10:29.27.28,(16.18,-14.68,;17.06,-15.94,;18.6,-15.8,;16.41,-17.34,;14.87,-17.48,;14,-16.22,;12.47,-16.36,;11.84,-17.76,;10.38,-18.21,;9.06,-17.41,;7.72,-18.16,;8.12,-16.67,;6.39,-17.38,;5.05,-18.14,;5.04,-19.68,;3.72,-20.45,;3.72,-21.99,;5.04,-22.76,;5.04,-24.3,;6.37,-21.99,;8.59,-21.98,;9.01,-20.49,;10.36,-19.75,;11.81,-20.24,;12.72,-19,;14.24,-18.86,;7.68,-19.7,;5.72,-18.42,;5.32,-16.92,;6.42,-15.84,;5.09,-15.06,;5.09,-13.52,;4.32,-12.18,;5.88,-12.19,;6.37,-20.45,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20?,24-,26-,27+/m0/s1
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1.15n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards rat opioid receptor kappa 1 was determined using [3H]diprenorphine radioligand


J Med Chem 44: 2073-9 (2001)


BindingDB Entry DOI: 10.7270/Q2416XRH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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1.23n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from k-Y312A-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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1.39n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from k-Y312A-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071568
PNG
(2-Amino-2-benzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrah...)
Show SMILES CC1=CC(N2N(C1)C(=O)C(N)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccc(cc1)C(N)=O |t:1|
Show InChI InChI=1S/C31H37N7O6/c1-19-15-24(38-30(44)31(34,29(43)37(38)18-19)16-20-7-3-2-4-8-20)27(41)36-23(9-5-6-14-32)25(39)28(42)35-17-21-10-12-22(13-11-21)26(33)40/h2-4,7-8,10-13,15,23-24H,5-6,9,14,16-18,32,34H2,1H3,(H2,33,40)(H,35,42)(H,36,41)
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1.60n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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1.82n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from delta-W284E-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50098209
PNG
(22-cyclopropylmethyl-9-(3,4-diformylphenylcarboxam...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2c(NC(=O)c4ccc(C=O)c(C=O)c4)cccc2c1C[C@@]35O |TLB:17:18:42:7.13.12,3:4:42:7.13.12|
Show InChI InChI=1S/C35H31N3O6/c39-16-21-7-6-20(12-22(21)17-40)33(42)36-25-3-1-2-23-24-14-35(43)27-13-19-8-9-26(41)31-28(19)34(35,10-11-38(27)15-18-4-5-18)32(44-31)30(24)37-29(23)25/h1-3,6-9,12,16-18,27,32,37,41,43H,4-5,10-11,13-15H2,(H,36,42)/t27?,32?,34-,35+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards delta-opioid receptor from CHO cells


J Med Chem 44: 1017-20 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8TK6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071567
PNG
(2,2-Dibenzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro...)
Show SMILES CC1=CC(N2N(C1)C(=O)C(Cc1ccccc1)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |t:1|
Show InChI InChI=1S/C39H44N6O6/c1-26-22-32(35(48)43-31(14-8-9-20-40)33(46)36(49)42-21-19-27-15-17-30(18-16-27)34(41)47)45-38(51)39(37(50)44(45)25-26,23-28-10-4-2-5-11-28)24-29-12-6-3-7-13-29/h2-7,10-13,15-18,22,31-32H,8-9,14,19-21,23-25,40H2,1H3,(H2,41,47)(H,42,49)(H,43,48)
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1.90n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)
BDBM50413190
PNG
(CHEMBL609107)
Show SMILES Nc1ncnc2n(cnc12)C1CC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C18H20N6O7S/c19-16-13-17(21-7-20-16)24(8-22-13)11-5-9(14(26)15(11)27)6-31-32(29,30)23-18(28)10-3-1-2-4-12(10)25/h1-4,7-9,11,14-15,25-27H,5-6H2,(H,23,28)(H2,19,20,21)
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2.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50100464
PNG
(7`-guanidino-17-(cyclopropylmethyl)-6,7-didehydro-...)
Show SMILES NC(N)=Nc1cccc2c3C[C@@]4(O)C5Cc6ccc(O)c7O[C@@H](c3[nH]c12)[C@]4(CCN5CC1CC1)c67 |wU:11.11,wD:26.39,22.21,THB:20:34:11:29.27.28,16:15:11:29.27.28,(17.3,-18.58,;16.66,-19.98,;17.55,-21.24,;15.13,-20.12,;14.24,-18.86,;14.87,-17.48,;14,-16.22,;12.47,-16.36,;11.84,-17.76,;10.38,-18.21,;9.06,-17.41,;7.72,-18.16,;8.12,-16.67,;6.39,-17.38,;5.05,-18.14,;5.04,-19.68,;3.72,-20.45,;3.72,-21.99,;5.04,-22.76,;5.04,-24.3,;6.37,-21.99,;8.59,-21.98,;9.01,-20.49,;10.36,-19.75,;11.81,-20.24,;12.72,-19,;7.68,-19.7,;5.72,-18.42,;5.32,-16.92,;6.42,-15.84,;5.09,-15.06,;5.09,-13.52,;4.32,-12.18,;5.88,-12.19,;6.37,-20.45,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-17-3-1-2-15-16-11-27(34)19-10-14-6-7-18(33)23-20(14)26(27,8-9-32(19)12-13-4-5-13)24(35-23)22(16)31-21(15)17/h1-3,6-7,13,19,24,31,33-34H,4-5,8-12H2,(H4,28,29,30)/t19?,24-,26-,27+/m0/s1
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2.75n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards mouse delta-opioid receptor was determined using [3H]diprenorphine as radioligand


J Med Chem 44: 2073-9 (2001)


BindingDB Entry DOI: 10.7270/Q2416XRH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090098
PNG
(6,7-Dihydro-4,5alpha-epoxy-5'-guanidinyl-17-methyl...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccc(cc12)N=C(N)N)ccc5O |wU:12.15,wD:4.8,5.5,TLB:28:9:12:1.3.2,7:8:12:1.3.2,(9.49,-.92,;8.17,-1.7,;7.47,-2.74,;7.17,-5.5,;8,-6.81,;8.74,-8.16,;7.29,-8.95,;5.68,-8.14,;6.48,-6.81,;5.72,-5.46,;6.5,-4.13,;8.17,-4.15,;8.79,-5.5,;9.57,-4.16,;10.33,-5.53,;11.08,-6.88,;10.28,-8.19,;11.28,-9.35,;12.7,-8.75,;14.08,-9.4,;15.33,-8.53,;15.19,-6.98,;13.81,-6.36,;12.56,-7.23,;16.46,-6.11,;17.87,-6.76,;19.12,-5.87,;17.99,-8.3,;4.18,-5.43,;3.36,-6.77,;4.14,-8.12,;3.03,-9.2,)|
Show InChI InChI=1S/C24H25N5O3/c1-29-7-6-23-18-11-2-5-16(30)20(18)32-21(23)19-14(10-24(23,31)17(29)8-11)13-9-12(27-22(25)26)3-4-15(13)28-19/h2-5,9,17,21,28,30-31H,6-8,10H2,1H3,(H4,25,26,27)/t17?,21-,23-,24+/m0/s1
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2.83n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)
BDBM50413192
PNG
(CHEMBL611786)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)CC1O
Show InChI InChI=1S/C17H18N6O7S/c18-14-13-15(20-7-19-14)23(8-21-13)17-12(25)5-9(30-17)6-29-31(27,28)22-16(26)10-3-1-2-4-11(10)24/h1-4,7-9,12,17,24-25H,5-6H2,(H,22,26)(H2,18,19,20)
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3.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50012477
PNG
(1-Phenethyl-4-(phenyl-propionyl-amino)-piperidine-...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC
Show InChI InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1


J Med Chem 43: 381-91 (2000)


BindingDB Entry DOI: 10.7270/Q2DN45RB
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding constant against D216N,D217N,E218Q EL-2 Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed in HEK cells


J Med Chem 43: 1251-2 (2001)


BindingDB Entry DOI: 10.7270/Q270824F
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)
BDBM50413191
PNG
(CHEMBL609108)
Show SMILES Nc1ncnc2n(cnc12)C1CC(O)C(COS(=O)(=O)NC(=O)c2ccccc2O)O1
Show InChI InChI=1S/C17H18N6O7S/c18-15-14-16(20-7-19-15)23(8-21-14)13-5-11(25)12(30-13)6-29-31(27,28)22-17(26)9-3-1-2-4-10(9)24/h1-4,7-8,11-13,24-25H,5-6H2,(H,22,26)(H2,18,19,20)
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3.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)
BDBM50413186
PNG
(CHEMBL609097)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CNS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-3-1-2-4-9(8)25/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)
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3.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from mu-W318A-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1


J Med Chem 43: 381-91 (2000)


BindingDB Entry DOI: 10.7270/Q2DN45RB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Delta-type opioid receptor


(MOUSE)
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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4.10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from delta receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071566
PNG
(2-Amino-8-benzyl-2-ethyl-1,3-dioxo-2,3,5,8-tetrahy...)
Show SMILES CCC1(N)C(=O)N2C(Cc3ccccc3)C=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(N)=O |c:16|
Show InChI InChI=1S/C24H32N6O5/c1-2-24(27)22(34)29-16(14-15-8-4-3-5-9-15)11-12-18(30(29)23(24)35)21(33)28-17(10-6-7-13-25)19(31)20(26)32/h3-5,8-9,11-12,16-18H,2,6-7,10,13-14,25,27H2,1H3,(H2,26,32)(H,28,33)
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4.30n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50068379
PNG
(5'-[N-(N'-Cyano)guanidinyl]-17-cyclopropylmethyl-6...)
Show SMILES NC(Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NC#N |w:34.42,TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21?,25-,27-,28+/m0/s1
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4.46n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Salicyl-AMP ligase / salicyl-S-ArCP synthetase


(Mycobacterium tuberculosis)
BDBM50412379
PNG
(CHEMBL608844)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O
Show InChI InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)
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5.10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintill...


J Med Chem 51: 7154-60 (2009)


Article DOI: 10.1021/jm800668u
BindingDB Entry DOI: 10.7270/Q2ZK5HXC
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50071574
PNG
(2,2-Diisobutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahyd...)
Show SMILES CC(C)CC1(CC(C)C)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:14|
Show InChI InChI=1S/C33H48N6O6/c1-20(2)17-33(18-21(3)4)31(44)38-19-22(5)16-26(39(38)32(33)45)29(42)37-25(8-6-7-14-34)27(40)30(43)36-15-13-23-9-11-24(12-10-23)28(35)41/h9-12,16,20-21,25-26H,6-8,13-15,17-19,34H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42)
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5.10n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]- diprenorphine from delta-receptor expressed in HEK 293 cells


J Med Chem 44: 857-62 (2001)


BindingDB Entry DOI: 10.7270/Q27H1K9D
More data for this
Ligand-Target Pair
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