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PubMed code 25898137

Compile data set for download or QSAR
Found 61 hits of Enzyme Inhibition Constant Data   
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))
BDBM50090731
PNG
(CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090760
PNG
(CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0400n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50015003
PNG
(CHEMBL3262089 | US9259422, 7a, R = Ph-BU127 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)c1ccccc1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C31H37NO4/c1-28(34,21-6-4-3-5-7-21)23-17-29-12-13-31(23,35-2)27-30(29)14-15-32(18-19-8-9-19)24(29)16-20-10-11-22(33)26(36-27)25(20)30/h3-7,10-11,19,23-24,27,33-34H,8-9,12-18H2,1-2H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1
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0.0440n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0500n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090766
PNG
(CHEMBL3581756)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(Cl)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36ClNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0520n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090782
PNG
(CHEMBL3581754)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(F)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-10,18,23,26-27,34-35H,3-4,11-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0710n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:29.35,21.25,7.7,c:38,TLB:21:19:16.1:33.32,THB:10:9:17:4.5.6,20:19:16.1:33.32,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:29.35,21.25,7.7,c:38,TLB:21:19:16.1:33.32,THB:10:9:17:4.5.6,20:19:16.1:33.32,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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0.0890n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090767
PNG
(CHEMBL3581757)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(F)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0900n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090766
PNG
(CHEMBL3581756)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(Cl)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36ClNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.0940n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090765
PNG
(CHEMBL3581752)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(C)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-5-4-6-22(15-19)27(35)29(2)18-30-11-12-32(29,36-3)28-31(30)13-14-33(17-20-7-8-20)24(30)16-21-9-10-23(34)26(37-28)25(21)31/h4-6,9-10,15,20,24,27-28,34-35H,7-8,11-14,16-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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0.0980n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090760
PNG
(CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.100n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090782
PNG
(CHEMBL3581754)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(F)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-10,18,23,26-27,34-35H,3-4,11-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.100n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090768
PNG
(CHEMBL3581762)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccoc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C29H35NO5/c1-26(24(32)19-7-12-34-15-19)16-27-8-9-29(26,33-2)25-28(27)10-11-30(14-17-3-4-17)21(27)13-18-5-6-20(31)23(35-25)22(18)28/h5-7,12,15,17,21,24-25,31-32H,3-4,8-11,13-14,16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/s2
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0.110n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090765
PNG
(CHEMBL3581752)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(C)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-5-4-6-22(15-19)27(35)29(2)18-30-11-12-32(29,36-3)28-31(30)13-14-33(17-20-7-8-20)24(30)16-21-9-10-23(34)26(37-28)25(21)31/h4-6,9-10,15,20,24,27-28,34-35H,7-8,11-14,16-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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0.110n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090769
PNG
(CHEMBL3581751)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1C)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-6-4-5-7-22(19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-8-9-20)24(30)16-21-10-11-23(34)26(37-28)25(21)31/h4-7,10-11,20,24,27-28,34-35H,8-9,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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0.120n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090767
PNG
(CHEMBL3581757)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(F)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.130n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090773
PNG
(CHEMBL3581753)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(C)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-4-8-21(9-5-19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-6-7-20)24(30)16-22-10-11-23(34)26(37-28)25(22)31/h4-5,8-11,20,24,27-28,34-35H,6-7,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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0.140n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090768
PNG
(CHEMBL3581762)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccoc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C29H35NO5/c1-26(24(32)19-7-12-34-15-19)16-27-8-9-29(26,33-2)25-28(27)10-11-30(14-17-3-4-17)21(27)13-18-5-6-20(31)23(35-25)22(18)28/h5-7,12,15,17,21,24-25,31-32H,3-4,8-11,13-14,16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/s2
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0.140n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090773
PNG
(CHEMBL3581753)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(C)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-4-8-21(9-5-19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-6-7-20)24(30)16-22-10-11-23(34)26(37-28)25(22)31/h4-5,8-11,20,24,27-28,34-35H,6-7,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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0.160n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.160n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090731
PNG
(CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50015003
PNG
(CHEMBL3262089 | US9259422, 7a, R = Ph-BU127 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)c1ccccc1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C31H37NO4/c1-28(34,21-6-4-3-5-7-21)23-17-29-12-13-31(23,35-2)27-30(29)14-15-32(18-19-8-9-19)24(29)16-20-10-11-22(33)26(36-27)25(20)30/h3-7,10-11,19,23-24,27,33-34H,8-9,12-18H2,1-2H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090769
PNG
(CHEMBL3581751)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1C)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-6-4-5-7-22(19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-8-9-20)24(30)16-21-10-11-23(34)26(37-28)25(21)31/h4-7,10-11,20,24,27-28,34-35H,8-9,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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0.200n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50090760
PNG
(CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.25n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50090731
PNG
(CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50090782
PNG
(CHEMBL3581754)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(F)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-10,18,23,26-27,34-35H,3-4,11-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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0.470n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:29.35,21.25,7.7,c:38,TLB:21:19:16.1:33.32,THB:10:9:17:4.5.6,20:19:16.1:33.32,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1
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0.480n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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0.480n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090903
PNG
(CHEMBL3581755)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(OC)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO5/c1-29(27(35)20-6-9-22(36-2)10-7-20)18-30-12-13-32(29,37-3)28-31(30)14-15-33(17-19-4-5-19)24(30)16-21-8-11-23(34)26(38-28)25(21)31/h6-11,19,24,27-28,34-35H,4-5,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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26n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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34n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50015003
PNG
(CHEMBL3262089 | US9259422, 7a, R = Ph-BU127 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)c1ccccc1)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C31H37NO4/c1-28(34,21-6-4-3-5-7-21)23-17-29-12-13-31(23,35-2)27-30(29)14-15-32(18-19-8-9-19)24(29)16-20-10-11-22(33)26(36-27)25(20)30/h3-7,10-11,19,23-24,27,33-34H,8-9,12-18H2,1-2H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1
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43n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090904
PNG
(CHEMBL3581760)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(Cl)s1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C29H34ClNO4S/c1-26(24(33)19-7-8-21(30)36-19)15-27-9-10-29(26,34-2)25-28(27)11-12-31(14-16-3-4-16)20(27)13-17-5-6-18(32)23(35-25)22(17)28/h5-8,16,20,24-25,32-33H,3-4,9-15H2,1-2H3/t20-,24-,25-,26-,27-,28+,29+/s2
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44n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090766
PNG
(CHEMBL3581756)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(Cl)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36ClNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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48n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090782
PNG
(CHEMBL3581754)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(F)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-10,18,23,26-27,34-35H,3-4,11-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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56n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090773
PNG
(CHEMBL3581753)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccc(C)cc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-4-8-21(9-5-19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-6-7-20)24(30)16-22-10-11-23(34)26(37-28)25(22)31/h4-5,8-11,20,24,27-28,34-35H,6-7,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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56n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090767
PNG
(CHEMBL3581757)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(F)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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62n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090731
PNG
(CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1
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79n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090760
PNG
(CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:29.35,21.25,7.7,c:38,TLB:21:19:16.1:33.32,THB:10:9:17:4.5.6,20:19:16.1:33.32,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1
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97n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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212n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090765
PNG
(CHEMBL3581752)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(C)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-5-4-6-22(15-19)27(35)29(2)18-30-11-12-32(29,36-3)28-31(30)13-14-33(17-20-7-8-20)24(30)16-21-9-10-23(34)26(37-28)25(21)31/h4-6,9-10,15,20,24,27-28,34-35H,7-8,11-14,16-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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240n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090905
PNG
(CHEMBL3581761)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccs1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C29H35NO4S/c1-26(24(32)20-4-3-13-35-20)16-27-9-10-29(26,33-2)25-28(27)11-12-30(15-17-5-6-17)21(27)14-18-7-8-19(31)23(34-25)22(18)28/h3-4,7-8,13,17,21,24-25,31-32H,5-6,9-12,14-16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/s2
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571n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090769
PNG
(CHEMBL3581751)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1C)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-6-4-5-7-22(19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-8-9-20)24(30)16-21-10-11-23(34)26(37-28)25(21)31/h4-7,10-11,20,24,27-28,34-35H,8-9,12-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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820n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090902
PNG
(CHEMBL3580675)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4C)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-.68,-4.89,;-1.78,-4.33,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C32H37NO4/c1-19-6-4-5-7-22(19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-8-9-20)24(30)16-21-10-11-23(34)26(37-28)25(21)31/h4-7,10-13,20,24,27-28,34-35H,8-9,14-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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1.27E+3n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090768
PNG
(CHEMBL3581762)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccoc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C29H35NO5/c1-26(24(32)19-7-12-34-15-19)16-27-8-9-29(26,33-2)25-28(27)10-11-30(14-17-3-4-17)21(27)13-18-5-6-20(31)23(35-25)22(18)28/h5-7,12,15,17,21,24-25,31-32H,3-4,8-11,13-14,16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/s2
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1.46E+3n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090760
PNG
(CHEMBL3581750 | US9259422, 30, R = Ph-BU10119 | US...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccccc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H37NO4/c1-28(26(34)20-6-4-3-5-7-20)18-29-12-13-31(28,35-2)27-30(29)14-15-32(17-19-8-9-19)23(29)16-21-10-11-22(33)25(36-27)24(21)30/h3-7,10-11,19,23,26-27,33-34H,8-9,12-18H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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n/an/an/an/a 147n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090906
PNG
(CHEMBL3581742)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(C)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C32H37NO4/c1-19-4-8-21(9-5-19)27(35)29(2)18-30-12-13-32(29,36-3)28-31(30)14-15-33(17-20-6-7-20)24(30)16-22-10-11-23(34)26(37-28)25(22)31/h4-5,8-13,20,24,27-28,34-35H,6-7,14-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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n/an/an/an/a 0.240n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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n/an/an/an/a 0.220n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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n/an/an/an/a 1.48E+3n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50090731
PNG
(CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090731
PNG
(CHEMBL3581741 | US9259422, 22, R = 3-MePh- BU10112...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4cccc(C)c4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;1.98,-4.74,;2.06,-6.28,;.77,-7.12,;-.6,-6.42,;-1.63,-7.1,;-.68,-4.89,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36?,37-,38-,39-,40-,41-,42-,43+/m0/s1
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n/an/an/an/a 14n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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n/an/an/an/a 0.700n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090755
PNG
(CHEMBL3581743 | US9259422, 22, R = 4-FPh- BU10120 ...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccc(F)cc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:30.36,21.25,7.7,c:39,TLB:21:19:16.1:34.33,THB:10:9:17:4.5.6,20:19:16.1:34.33,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;.84,-8.35,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1/C31H34FNO4/c1-28(26(35)19-5-8-21(32)9-6-19)17-29-11-12-31(28,36-2)27-30(29)13-14-33(16-18-3-4-18)23(29)15-20-7-10-22(34)25(37-27)24(20)30/h5-12,18,23,26-27,34-35H,3-4,13-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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n/an/an/an/a 7.30n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090694
PNG
(CHEMBL3581740 | US9259422, 22, R = Ph-BU128 | US94...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51C[C@](C)([C@H](O)c4ccccc4)[C@]2(OC)C=C1)ccc3O |r,wU:17.21,16.16,19.23,1.0,wD:29.35,21.25,7.7,c:38,TLB:21:19:16.1:33.32,THB:10:9:17:4.5.6,20:19:16.1:33.32,(-3.17,.26,;-2.2,.57,;-3.38,2.21,;-2.2,3.8,;-.81,2.99,;.55,3.8,;1.94,2.99,;1.94,1.4,;2.83,1.9,;3.33,.57,;4.33,-.58,;5.84,-.3,;7.2,-.82,;6.92,.69,;2.73,2.15,;.51,2.18,;-.81,1.4,;.55,.57,;.55,-.99,;-.81,-1.79,;-1.89,-2.38,;.53,-2.51,;1.56,-1.84,;.61,-4.05,;-.68,-4.89,;-.6,-6.42,;.77,-7.12,;2.06,-6.28,;1.98,-4.74,;-2.2,-.99,;-3.6,-1.56,;-4.57,-.8,;-.88,-.72,;-.88,.28,;.55,5.4,;-.81,6.2,;-2.2,5.4,;-3.26,6.01,)|
Show InChI InChI=1S/C19H23N5O4/c1-10(2)11-5-3-4-6-12(11)23-17-14-18(21-8-20-17)24(9-22-14)19-16(27)15(26)13(7-25)28-19/h3-6,8-10,13,15-16,19,25-27H,7H2,1-2H3,(H,20,21,23)/t13?,15?,16?,19-/m0/s1
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n/an/an/an/a 416n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090768
PNG
(CHEMBL3581762)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1ccoc1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C29H35NO5/c1-26(24(32)19-7-12-34-15-19)16-27-8-9-29(26,33-2)25-28(27)10-11-30(14-17-3-4-17)21(27)13-18-5-6-20(31)23(35-25)22(18)28/h5-7,12,15,17,21,24-25,31-32H,3-4,8-11,13-14,16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/s2
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n/an/an/an/a 230n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090765
PNG
(CHEMBL3581752)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(C)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C32H39NO4/c1-19-5-4-6-22(15-19)27(35)29(2)18-30-11-12-32(29,36-3)28-31(30)13-14-33(17-20-7-8-20)24(30)16-21-9-10-23(34)26(37-28)25(21)31/h4-6,9-10,15,20,24,27-28,34-35H,7-8,11-14,16-18H2,1-3H3/t24-,27-,28-,29-,30-,31+,32+/s2
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n/an/an/an/a 331n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090766
PNG
(CHEMBL3581756)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(Cl)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36ClNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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n/an/an/an/a 230n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50090767
PNG
(CHEMBL3581757)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@](C)(C1)[C@H](O)c1cccc(F)c1)ccc3O |r,TLB:26:23:16.1:18.19,THB:10:9:17:4.5.6,24:23:16.1:18.19|
Show InChI InChI=1/C31H36FNO4/c1-28(26(35)20-4-3-5-21(32)14-20)17-29-10-11-31(28,36-2)27-30(29)12-13-33(16-18-6-7-18)23(29)15-19-8-9-22(34)25(37-27)24(19)30/h3-5,8-9,14,18,23,26-27,34-35H,6-7,10-13,15-17H2,1-2H3/t23-,26-,27-,28-,29-,30+,31+/s2
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n/an/an/an/a 160n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%