Found 2624 hits with Last Name = 'ito' and Initial = 'h' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Gastrin/cholecystokinin type B receptor
(GUINEA PIG) | BDBM50084033
(1H-Indole-2-carboxylic acid [(R)-1-(2-fluoro-pheny...)Show SMILES Fc1ccccc1C1=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N2CCc3cccc1c23 |t:8| Show InChI InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1 | PDB
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| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 268: 571-5 (1994)
BindingDB Entry DOI: 10.7270/Q2WQ029S |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM50056101
(1-[(R)-2-Oxo-1-(2-oxo-2-o-tolyl-ethyl)-5-phenyl-2,...)Show SMILES Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1 |t:11| Show InChI InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1 | PDB
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| 0.0680 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM21147
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1 | PDB
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| 0.0970 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM50056101
(1-[(R)-2-Oxo-1-(2-oxo-2-o-tolyl-ethyl)-5-phenyl-2,...)Show SMILES Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1 |t:11| Show InChI InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1 | PDB
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| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50505569
(CHEMBL4557670)Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1 | PDB
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| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM210070
(US9270353, 17)Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:2,6| Show InChI InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 | PDB
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| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(GUINEA PIG) | BDBM21147
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1 | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 268: 571-5 (1994)
BindingDB Entry DOI: 10.7270/Q2WQ029S |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50580217
(CHEMBL5093195)Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:28| | PDB
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| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to BACE2 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50505569
(CHEMBL4557670)Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1 | PDB
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| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50580216
(MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...)Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM50084033
(1H-Indole-2-carboxylic acid [(R)-1-(2-fluoro-pheny...)Show SMILES Fc1ccccc1C1=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N2CCc3cccc1c23 |t:8| Show InChI InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1 | PDB
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| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 268: 571-5 (1994)
BindingDB Entry DOI: 10.7270/Q2WQ029S |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244370
((7R,9S)-7-((4-(2,6-dichlorophenyl)piperidin-1-yl)m...)Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2c(Cl)cccc2Cl)CCc2cccnc12 |r| Show InChI InChI=1S/C22H26Cl2N2O/c23-18-4-1-5-19(24)21(18)16-8-11-26(12-9-16)14-15-6-7-17-3-2-10-25-22(17)20(27)13-15/h1-5,10,15-16,20,27H,6-9,11-14H2/t15-,20+/m1/s1 | PDB
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| 0.470 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM50005463
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |r,c:9| Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1 | PDB
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| 0.540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(GUINEA PIG) | BDBM21147
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1 | PDB
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| 0.670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Fujisawa Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 268: 571-5 (1994)
BindingDB Entry DOI: 10.7270/Q2WQ029S |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50580217
(CHEMBL5093195)Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)Cn2nc(cc2C(N)=N1)C#N |r,c:28| | PDB
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| 0.690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to BACE1 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50579805
(CHEMBL5075689)Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cc3OCCOc3cn2)ccc1F |r,c:4| | PDB
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| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244371
((7R,9S)-7-((4-(2-chlorophenyl)piperidin-1-yl)methy...)Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2ccccc2Cl)CCc2cccnc12 |r| Show InChI InChI=1S/C22H27ClN2O/c23-20-6-2-1-5-19(20)17-9-12-25(13-10-17)15-16-7-8-18-4-3-11-24-22(18)21(26)14-16/h1-6,11,16-17,21,26H,7-10,12-15H2/t16-,21+/m1/s1 | PDB
Reactome pathway
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50501808
(CHEMBL4465534)Show SMILES C[C@@]1(N=C(N)SCC11CCS(=O)(=O)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1 | PDB
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method |
J Med Chem 62: 5080-5095 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00309
BindingDB Entry DOI: 10.7270/Q22J6G35 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM82235
(Gastrin I | Gastrin-17 | Gastrin-I-(1-17))Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:4.4,138.143,38.41,52.60,70.78,88.95,96.98,wD:8.20,130.135,26.37,43.51,61.69,79.87,103.106,110.122,121.125,(26,6.14,;24.67,5.35,;24.67,3.8,;23.32,3.01,;23.32,1.49,;22,.73,;20.68,1.49,;20.68,3.04,;19.35,.73,;19.35,-.76,;20.68,-1.52,;21.94,-.7,;23.15,-1.69,;22.59,-3.1,;23.29,-4.48,;22.45,-5.77,;20.9,-5.71,;20.2,-4.31,;21.04,-2.98,;18,1.49,;16.68,.7,;16.68,-.76,;15.36,1.49,;14.03,.7,;12.68,1.46,;12.68,3.01,;11.36,.68,;11.36,-.79,;12.71,-1.55,;12.71,-3.1,;14.03,-3.86,;15.36,-3.07,;16.71,-3.86,;15.36,-1.55,;14.03,-.79,;10.01,1.44,;8.66,.68,;8.66,-.82,;7.33,1.44,;7.3,2.98,;6.01,.65,;4.66,1.44,;4.66,2.98,;3.34,.65,;3.34,-.84,;4.66,-1.6,;4.66,-3.15,;6.01,-3.91,;3.34,-3.91,;2.01,1.44,;.66,.65,;.66,-.84,;-.61,1.44,;-.61,2.96,;.66,3.74,;.66,5.32,;2.01,6.11,;-.61,6.11,;-1.93,.65,;-3.28,1.41,;-3.28,2.96,;-4.6,.65,;-4.6,-.84,;-3.28,-1.6,;-3.28,-3.15,;-1.93,-3.94,;-4.6,-3.94,;-5.93,1.41,;-7.28,.65,;-7.28,-.84,;-8.6,1.44,;-8.6,2.96,;-7.28,3.74,;-7.28,5.32,;-5.93,6.11,;-8.6,6.11,;-9.95,.65,;-11.33,1.44,;-11.33,2.98,;-12.65,.65,;-12.65,-.82,;-11.33,-1.6,;-11.33,-3.15,;-9.95,-3.94,;-12.65,-3.91,;-13.98,1.44,;-15.33,.68,;-15.33,-.79,;-16.65,1.44,;-16.65,2.96,;-15.3,3.77,;-15.3,5.29,;-13.98,6.08,;-17.97,.68,;-19.32,1.44,;-19.32,2.98,;-20.62,.68,;-19.69,1.83,;-20.39,3.26,;-21.91,2.96,;-21.91,1.44,;-23.24,.68,;-23.24,-.96,;-24.7,1.52,;-23.97,.34,;-24.56,-.98,;-26.16,-.7,;-26.16,.68,;-27.52,1.44,;-27.52,2.98,;-28.84,.68,;-28.84,-.82,;-27.52,-1.55,;-27.52,-3.1,;-26.14,-3.86,;-26.11,-5.4,;-27.52,-6.16,;-24.78,-6.16,;-30.19,1.44,;-31.51,.68,;-31.51,-.82,;-32.84,1.41,;-31.85,.28,;-32.55,-1.1,;-34.07,-.79,;-35.37,-1.58,;-34.07,.68,;24.67,.73,;24.67,-.73,;26,1.49,;27.35,.7,;27.35,-.76,;28.7,-1.55,;30.02,-.76,;28.7,-3.07,;28.7,1.49,;28.7,3.04,;30.02,.7,;31.34,1.49,;31.34,3.01,;32.7,3.83,;32.7,5.38,;34.02,6.16,;35.37,5.38,;35.37,3.83,;34.02,3.01,;32.7,.7,;34.02,1.49,;32.7,-.76,)| Show InChI InChI=1S/C94H128N22O31S2/c1-48(79(133)113-65(43-50-19-21-52(117)22-20-50)80(134)100-47-71(119)103-66(44-51-46-99-54-15-8-7-14-53(51)54)89(143)109-61(35-40-148-2)88(142)114-67(45-77(130)131)90(144)112-64(78(95)132)42-49-12-5-4-6-13-49)101-81(135)56(24-30-72(120)121)104-83(137)57(25-31-73(122)123)105-84(138)58(26-32-74(124)125)106-85(139)59(27-33-75(126)127)107-86(140)60(28-34-76(128)129)108-87(141)62(36-41-149-3)110-91(145)68-17-10-38-115(68)93(147)69-18-11-39-116(69)92(146)63(16-9-37-98-94(96)97)111-82(136)55-23-29-70(118)102-55/h4-8,12-15,19-22,46,48,55-69,99,117H,9-11,16-18,23-45,47H2,1-3H3,(H2,95,132)(H,100,134)(H,101,135)(H,102,118)(H,103,119)(H,104,137)(H,105,138)(H,106,139)(H,107,140)(H,108,141)(H,109,143)(H,110,145)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,98)/t48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1 | PDB
KEGG
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AffyNet
| PC cid
PC sid
UniChem
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 2
(Homo sapiens (Human)) | BDBM50094843
((+)-2-Amino-6-fluoro-4-oxo-bicyclo[3.1.0]hexane-2,...)Show SMILES N[C@]1(CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(O)=O)C(O)=O Show InChI InChI=1S/C8H8FNO5/c9-8(6(14)15)3-2(11)1-7(10,4(3)8)5(12)13/h3-4H,1,10H2,(H,12,13)(H,14,15)/t3-,4-,7+,8-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
MCE
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PC sid
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| PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taisho Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cells using [3H]-7 as radioligand |
J Med Chem 43: 4893-909 (2000)
BindingDB Entry DOI: 10.7270/Q24J0DC8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50570460
(CHEMBL4854629)Show SMILES CC#C[C@@]1(N=C(N)OCC11CC(F)(F)C1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:4| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]-JNJ962 from BACE1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting a... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01858
BindingDB Entry DOI: 10.7270/Q2GH9NQT |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50243726
((7R,9S)-7-(((3S,4R)-3-methyl-4-o-tolylpiperidin-1-...)Show SMILES C[C@@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@H]1c1ccccc1C |r| Show InChI InChI=1S/C24H32N2O/c1-17-6-3-4-8-21(17)22-11-13-26(15-18(22)2)16-19-9-10-20-7-5-12-25-24(20)23(27)14-19/h3-8,12,18-19,22-23,27H,9-11,13-16H2,1-2H3/t18-,19-,22-,23+/m1/s1 | PDB
Reactome pathway
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PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 3
(Rattus norvegicus (Rat)) | BDBM50094843
((+)-2-Amino-6-fluoro-4-oxo-bicyclo[3.1.0]hexane-2,...)Show SMILES N[C@]1(CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(O)=O)C(O)=O Show InChI InChI=1S/C8H8FNO5/c9-8(6(14)15)3-2(11)1-7(10,4(3)8)5(12)13/h3-4H,1,10H2,(H,12,13)(H,14,15)/t3-,4-,7+,8-/m1/s1 | PDB
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| CHEMBL
MCE
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PC sid
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| PubMed
| 3.62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taisho Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Tested for binding affinity against Metabotropic glutamate receptor 3 in CHO cells using [3H]-7 as radioligand |
J Med Chem 43: 4893-909 (2000)
BindingDB Entry DOI: 10.7270/Q24J0DC8 |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50243729
((7R,9S)-7-(((3S,4S)-4-(4-fluoro-2-methylphenyl)-3-...)Show SMILES Cc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O |r| Show InChI InChI=1S/C23H29FN2O2/c1-15-11-18(24)6-7-19(15)20-8-10-26(14-22(20)28)13-16-4-5-17-3-2-9-25-23(17)21(27)12-16/h2-3,6-7,9,11,16,20-22,27-28H,4-5,8,10,12-14H2,1H3/t16-,20+,21+,22-/m1/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
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| Article
PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 2
(Homo sapiens (Human)) | BDBM50279772
(2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cy...)Show SMILES N[C@](CC1c2ccccc2Oc2ccccc12)([C@H]1C[C@@H]1C(O)=O)C(O)=O Show InChI InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20+/m0/s1 | PDB
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CHEMBL
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| 3.72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taisho Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cells using [3H]-7 as radioligand |
J Med Chem 43: 4893-909 (2000)
BindingDB Entry DOI: 10.7270/Q24J0DC8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50501810
(CHEMBL4443968)Show SMILES C[C@@]1(N=C(N)SCC11CCC(F)(F)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C22H23F4N5O2S/c1-20(21(11-34-19(27)31-20)4-6-22(25,26)7-5-21)14-8-13(2-3-15(14)24)30-18(32)16-9-29-17(10-28-16)33-12-23/h2-3,8-10H,4-7,11-12H2,1H3,(H2,27,31)(H,30,32)/t20-/m1/s1 | PDB
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| PC cid
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| Article
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method |
J Med Chem 62: 5080-5095 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00309
BindingDB Entry DOI: 10.7270/Q22J6G35 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 3
(Rattus norvegicus (Rat)) | BDBM50279772
(2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cy...)Show SMILES N[C@](CC1c2ccccc2Oc2ccccc12)([C@H]1C[C@@H]1C(O)=O)C(O)=O Show InChI InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20+/m0/s1 | PDB
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| 4.11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taisho Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Tested for binding affinity against Metabotropic glutamate receptor 3 in CHO cells using [3H]-7 as radioligand |
J Med Chem 43: 4893-909 (2000)
BindingDB Entry DOI: 10.7270/Q24J0DC8 |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50243727
((7R,9S)-7-(((3S,4R)-3-(hydroxymethyl)-4-o-tolylpip...)Show SMILES Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO |r| Show InChI InChI=1S/C24H32N2O2/c1-17-5-2-3-7-21(17)22-10-12-26(15-20(22)16-27)14-18-8-9-19-6-4-11-25-24(19)23(28)13-18/h2-7,11,18,20,22-23,27-28H,8-10,12-16H2,1H3/t18-,20+,22-,23+/m1/s1 | PDB
Reactome pathway
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| CHEMBL
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| Article
PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50243730
((7R,9S)-7-(((3R,4R)-4-(2-chloro-4-fluorophenyl)-3-...)Show SMILES O[C@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@@H]1c1ccc(F)cc1Cl |r| Show InChI InChI=1S/C22H26ClFN2O2/c23-19-11-16(24)5-6-17(19)18-7-9-26(13-21(18)28)12-14-3-4-15-2-1-8-25-22(15)20(27)10-14/h1-2,5-6,8,11,14,18,20-21,27-28H,3-4,7,9-10,12-13H2/t14-,18-,20+,21+/m1/s1 | PDB
Reactome pathway
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| CHEMBL
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PC sid
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| Article
PubMed
| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244297
(CHEMBL513585 | cis-1-methyl-7-((4-o-tolylpiperidin...)Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C25H33NO/c1-18-6-3-4-8-22(18)21-12-14-26(15-13-21)17-20-10-11-23-19(2)7-5-9-24(23)25(27)16-20/h3-9,20-21,25,27H,10-17H2,1-2H3/t20-,25+/m1/s1 | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
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PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM82403
(CAS_108186 | CI-988 | NSC_108186)Show SMILES CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)c1ccccc1 |TLB:25:24:18.19.20:22,THB:15:16:18.19.20:22,20:19:16:21.22.23,20:21:16:18.19.25,25:19:22:16.23.24,(.76,2.29,;.32,.82,;-.11,-.66,;.95,-1.78,;.68,-3.29,;2.03,-4.02,;3.15,-2.96,;4.68,-3.07,;5.55,-1.8,;4.88,-.42,;3.35,-.3,;2.48,-1.57,;1.8,.38,;2.92,1.45,;2.55,2.94,;4.39,1.01,;5.51,2.08,;6.88,2.77,;6.88,4.17,;7.72,5.64,;9.09,4.95,;9.09,3.55,;8.25,2.08,;7.72,2.85,;6.35,3.55,;6.35,4.95,;-1.15,1.25,;-1.52,2.75,;-2.27,.19,;-3.75,.62,;-4.86,-.44,;-6.34,-.01,;-7.45,-1.07,;-7.09,-2.57,;-8.93,-.64,;-10.04,-1.7,;-11.52,-1.27,;-11.89,.23,;-12.64,-2.33,;-4.5,-1.94,;-3.02,-2.37,;-2.65,-3.87,;-3.77,-4.93,;-5.25,-4.5,;-5.61,-3,)| Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42) | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50501818
(CHEMBL4583340)Show SMILES C[C@@]1(N=C(N)SCC11CCOCC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C21H23F2N5O3S/c1-20(21(4-6-30-7-5-21)11-32-19(24)28-20)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)31-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1 | PDB
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]-JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes by scintillation counting method |
J Med Chem 62: 5080-5095 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00309
BindingDB Entry DOI: 10.7270/Q22J6G35 |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50579805
(CHEMBL5075689)Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cc3OCCOc3cn2)ccc1F |r,c:4| | PDB
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| PDB
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| 9.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50243728
((7R,9S)-7-(((3S,4S)-3-hydroxy-4-o-tolylpiperidin-1...)Show SMILES Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O |r| Show InChI InChI=1S/C23H30N2O2/c1-16-5-2-3-7-19(16)20-10-12-25(15-22(20)27)14-17-8-9-18-6-4-11-24-23(18)21(26)13-17/h2-7,11,17,20-22,26-27H,8-10,12-15H2,1H3/t17-,20+,21+,22-/m1/s1 | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50580216
(MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...)Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00359
BindingDB Entry DOI: 10.7270/Q2WW7NJB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244336
((6R,8S)-6-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,...)Show SMILES Cc1ccccc1C1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)CC1 |r| Show InChI InChI=1S/C22H28N2O/c1-16-5-2-3-7-20(16)18-8-11-24(12-9-18)15-17-13-19-6-4-10-23-22(19)21(25)14-17/h2-7,10,17-18,21,25H,8-9,11-15H2,1H3/t17-,21+/m1/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50243887
((-)-(3R,4R)-4-(2-Chloro-4-fluorophenyl)-3-hydroxy-...)Show SMILES O[C@H]1CN(C[C@H]2C[C@H](O)c3ncccc3C2)CC[C@@H]1c1ccc(F)cc1Cl |r| Show InChI InChI=1S/C21H24ClFN2O2/c22-18-10-15(23)3-4-16(18)17-5-7-25(12-20(17)27)11-13-8-14-2-1-6-24-21(14)19(26)9-13/h1-4,6,10,13,17,19-20,26-27H,5,7-9,11-12H2/t13-,17-,19+,20+/m1/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244334
((7R)-9-methyl-7-((4-o-tolylpiperidin-1-yl)methyl)-...)Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1 |r| Show InChI InChI=1S/C24H32N2O/c1-18-6-3-4-8-22(18)20-11-14-26(15-12-20)17-19-9-10-21-7-5-13-25-23(21)24(2,27)16-19/h3-8,13,19-20,27H,9-12,14-17H2,1-2H3/t19-,24?/m1/s1 | PDB
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244334
((7R)-9-methyl-7-((4-o-tolylpiperidin-1-yl)methyl)-...)Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1 |r| Show InChI InChI=1S/C24H32N2O/c1-18-6-3-4-8-22(18)20-11-14-26(15-12-20)17-19-9-10-21-7-5-13-25-23(21)24(2,27)16-19/h3-8,13,19-20,27H,9-12,14-17H2,1-2H3/t19-,24?/m1/s1 | PDB
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244295
((-)-7-((4-o-tolylpiperidin-1-yl)methyl)-6,7,8,9-te...)Show SMILES Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22-/m0/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244295
((-)-7-((4-o-tolylpiperidin-1-yl)methyl)-6,7,8,9-te...)Show SMILES Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22-/m0/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM50061220
(1-((S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benz...)Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1 |c:9| Show InChI InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m1/s1 | PDB
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244372
((7R,9S)-7-((4-o-tolylpiperazin-1-yl)methyl)-6,7,8,...)Show SMILES Cc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C22H29N3O/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)16-18-8-9-19-6-4-10-23-22(19)21(26)15-18/h2-7,10,18,21,26H,8-9,11-16H2,1H3/t18-,21+/m1/s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50243886
((6R,8S)-6-(((3R,4R)-4-(4-fluoro-2-methylphenyl)-3-...)Show SMILES Cc1cc(F)ccc1[C@H]1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)C[C@@H]1O |r| Show InChI InChI=1S/C22H27FN2O2/c1-14-9-17(23)4-5-18(14)19-6-8-25(13-21(19)27)12-15-10-16-3-2-7-24-22(16)20(26)11-15/h2-5,7,9,15,19-21,26-27H,6,8,10-13H2,1H3/t15-,19-,20+,21+/m1/s1 | PDB
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| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 2
(Homo sapiens (Human)) | BDBM50094842
((+)-2-Amino-6-fluoro-bicyclo[3.1.0]hexane-2,6-dica...)Show SMILES N[C@]1(CC[C@@H]2[C@H]1[C@@]2(F)C(O)=O)C(O)=O Show InChI InChI=1S/C8H10FNO4/c9-8(6(13)14)3-1-2-7(10,4(3)8)5(11)12/h3-4H,1-2,10H2,(H,11,12)(H,13,14)/t3-,4-,7+,8-/m1/s1 | PDB
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| 22.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taisho Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cells using [3H]-7 as radioligand |
J Med Chem 43: 4893-909 (2000)
BindingDB Entry DOI: 10.7270/Q24J0DC8 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 2
(Homo sapiens (Human)) | BDBM50056272
((1S,2S,5R,6S)-2-Amino-bicyclo[3.1.0]hexane-2,6-dic...)Show SMILES N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1 | PDB
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| 23.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taisho Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cells using [3H]-7 as radioligand |
J Med Chem 43: 4893-909 (2000)
BindingDB Entry DOI: 10.7270/Q24J0DC8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244335
((3R)-3-{[4-(2-methylphenyl)piperidin-1-yl]methyl}-...)Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C3(C2)OCCO3)CC1 |r| Show InChI InChI=1S/C25H32N2O2/c1-19-5-2-3-7-23(19)21-10-13-27(14-11-21)18-20-8-9-22-6-4-12-26-24(22)25(17-20)28-15-16-29-25/h2-7,12,20-21H,8-11,13-18H2,1H3/t20-/m1/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50244373
((7R,9S)-7-((4-phenylpiperidin-1-yl)methyl)-6,7,8,9...)Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2ccccc2)CCc2cccnc12 |r| Show InChI InChI=1S/C22H28N2O/c25-21-15-17(8-9-20-7-4-12-23-22(20)21)16-24-13-10-19(11-14-24)18-5-2-1-3-6-18/h1-7,12,17,19,21,25H,8-11,13-16H2/t17-,21+/m1/s1 | PDB
Reactome pathway
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| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Tsukuba Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells |
J Med Chem 51: 4021-9 (2008)
Article DOI: 10.1021/jm701590h
BindingDB Entry DOI: 10.7270/Q2KW5FTW |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(RAT) | BDBM21147
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1 | PDB
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PC cid
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Similars
| PubMed
| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yamanouchi Pharmaceutical Co. Ltd.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 269: 725-31 (1994)
BindingDB Entry DOI: 10.7270/Q2WD3Z2F |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 3
(Rattus norvegicus (Rat)) | BDBM50094842
((+)-2-Amino-6-fluoro-bicyclo[3.1.0]hexane-2,6-dica...)Show SMILES N[C@]1(CC[C@@H]2[C@H]1[C@@]2(F)C(O)=O)C(O)=O Show InChI InChI=1S/C8H10FNO4/c9-8(6(13)14)3-1-2-7(10,4(3)8)5(11)12/h3-4H,1-2,10H2,(H,11,12)(H,13,14)/t3-,4-,7+,8-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 41.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taisho Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Tested for binding affinity against Metabotropic glutamate receptor 3 in CHO cells using [3H]-7 as radioligand |
J Med Chem 43: 4893-909 (2000)
BindingDB Entry DOI: 10.7270/Q24J0DC8 |
More data for this
Ligand-Target Pair | |
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