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Compile Data Set for Download or QSAR

Found 134 hits with Last Name = 'luthman' and Initial = 'k'   
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
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155307
PNG
(CHEMBL3781796)
Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C([H])(NC(=O)C(CCCCN)NC(=O)C([H])(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CO)C(C)O)C(C)O)C(C)O
Show InChI InChI=1/C130H204N40O40S3/c1-64(146-106(187)75(34-18-21-44-131)151-108(189)78(37-24-47-142-129(138)139)152-111(192)80(41-42-98(181)182)154-109(190)79(38-25-48-143-130(140)141)155-122(203)93-40-26-49-169(93)126(207)67(4)148-107(188)81(43-51-211-8)150-103(184)66(3)147-121(202)92-39-27-50-170(92)127(208)87(57-96(137)179)162-118(199)88(60-172)163-115(196)85(55-94(135)177)157-104(185)65(2)145-105(186)74(134)59-171)102(183)144-58-97(180)149-90-62-212-213-63-91(128(209)210)165-119(200)89(61-173)164-125(206)101(70(7)176)168-117(198)84(54-73-32-16-11-17-33-73)161-124(205)100(69(6)175)166-112(193)77(36-20-23-46-133)156-123(204)99(68(5)174)167-116(197)83(53-72-30-14-10-15-31-72)159-113(194)82(52-71-28-12-9-13-29-71)158-114(195)86(56-95(136)178)160-110(191)76(153-120(90)201)35-19-22-45-132/h9-17,28-33,64-70,74-93,99-101,171-176H,18-27,34-63,131-134H2,1-8H3,(H2,135,177)(H2,136,178)(H2,137,179)(H,144,183)(H,145,186)(H,146,187)(H,147,202)(H,148,188)(H,149,180)(H,150,184)(H,151,189)(H,152,192)(H,153,201)(H,154,190)(H,155,203)(H,156,204)(H,157,185)(H,158,195)(H,159,194)(H,160,191)(H,161,205)(H,162,199)(H,163,196)(H,164,206)(H,165,200)(H,166,193)(H,167,197)(H,168,198)(H,181,182)(H,209,210)(H4,138,139,142)(H4,140,141,143)
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0.0300n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155307
PNG
(CHEMBL3781796)
Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C([H])(NC(=O)C(CCCCN)NC(=O)C([H])(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CSSCC(NC(=O)C(CO)NC1=O)C(O)=O)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CO)C(C)O)C(C)O)C(C)O
Show InChI InChI=1/C130H204N40O40S3/c1-64(146-106(187)75(34-18-21-44-131)151-108(189)78(37-24-47-142-129(138)139)152-111(192)80(41-42-98(181)182)154-109(190)79(38-25-48-143-130(140)141)155-122(203)93-40-26-49-169(93)126(207)67(4)148-107(188)81(43-51-211-8)150-103(184)66(3)147-121(202)92-39-27-50-170(92)127(208)87(57-96(137)179)162-118(199)88(60-172)163-115(196)85(55-94(135)177)157-104(185)65(2)145-105(186)74(134)59-171)102(183)144-58-97(180)149-90-62-212-213-63-91(128(209)210)165-119(200)89(61-173)164-125(206)101(70(7)176)168-117(198)84(54-73-32-16-11-17-33-73)161-124(205)100(69(6)175)166-112(193)77(36-20-23-46-133)156-123(204)99(68(5)174)167-116(197)83(53-72-30-14-10-15-31-72)159-113(194)82(52-71-28-12-9-13-29-71)158-114(195)86(56-95(136)178)160-110(191)76(153-120(90)201)35-19-22-45-132/h9-17,28-33,64-70,74-93,99-101,171-176H,18-27,34-63,131-134H2,1-8H3,(H2,135,177)(H2,136,178)(H2,137,179)(H,144,183)(H,145,186)(H,146,187)(H,147,202)(H,148,188)(H,149,180)(H,150,184)(H,151,189)(H,152,192)(H,153,201)(H,154,190)(H,155,203)(H,156,204)(H,157,185)(H,158,195)(H,159,194)(H,160,191)(H,161,205)(H,162,199)(H,163,196)(H,164,206)(H,165,200)(H,166,193)(H,167,197)(H,168,198)(H,181,182)(H,209,210)(H4,138,139,142)(H4,140,141,143)
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1.30n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139892
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
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180n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139894
PNG
(((S)-2-Amino-3-phenyl-propionylamino)-acetic acid ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
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200n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139890
PNG
((S)-5-Amino-4-oxo-6-phenyl-hexanoic acid | CHEMBL1...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C12H15NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
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400n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155308
PNG
(CHEMBL3780791)
Show SMILES Cl.Cl.NCCCc1cc(Cl)cc2c1oc(CCc1cccc3ccccc13)cc2=O
Show InChI InChI=1S/C20H26N2O2/c23-19(14-7-2-1-3-8-14)18-11-6-12-22(18)20(24)17-13-15-9-4-5-10-16(15)21-17/h1-3,7-8,15-18,21H,4-6,9-13H2/t15-,16-,17-,18-/m0/s1
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1.17E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50051567
PNG
(5-{(2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-[2-(1H-...)
Show SMILES NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C42H50N2O6/c43-24-13-4-14-25-45-31-38-39(47-28-32-15-5-1-6-16-32)40(48-29-33-17-7-2-8-18-33)41(49-30-34-19-9-3-10-20-34)42(50-38)46-26-23-35-27-44-37-22-12-11-21-36(35)37/h1-3,5-12,15-22,27,38-42,44H,4,13-14,23-26,28-31,43H2/t38-,39-,40+,41-,42-/m1/s1
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1.65E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to sst4 receptor (unknown origin)


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155306
PNG
(CHEMBL3781875)
Show SMILES NCCCCCOc1ccccc1OCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C17H21N3O2S/c1-17(2,3)18-10-14(21)20-9-8-12(20)15(22)16-19-11-6-4-5-7-13(11)23-16/h4-7,12,18H,8-10H2,1-3H3
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2.02E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to human sst4 receptor


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155305
PNG
(CHEMBL3782021)
Show SMILES CC(C)CC[C@]1(Cc2ccccc2)NC=C(C1=O)[C@@]1(Cc2ccccc2)NC=C(C1=O)[C@]1(CCCN)NC=C(C1=O)[C@@]1(CC(C)C)NC=C(Cc2ccccc2)C1=O |r,c:15,30,41,t:52|
Show InChI InChI=1/C49H57N5O4/c1-33(2)21-23-46(27-36-17-10-6-11-18-36)43(56)39(30-51-46)49(28-37-19-12-7-13-20-37)45(58)40(31-54-49)47(22-14-24-50)44(57)41(32-53-47)48(26-34(3)4)42(55)38(29-52-48)25-35-15-8-5-9-16-35/h5-13,15-20,29-34,51-54H,14,21-28,50H2,1-4H3/t46-,47+,48-,49-/s2
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2.05E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]-SRIF14 from human sst4 receptor


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155308
PNG
(CHEMBL3780791)
Show SMILES Cl.Cl.NCCCc1cc(Cl)cc2c1oc(CCc1cccc3ccccc13)cc2=O
Show InChI InChI=1S/C20H26N2O2/c23-19(14-7-2-1-3-8-14)18-11-6-12-22(18)20(24)17-13-15-9-4-5-10-16(15)21-17/h1-3,7-8,15-18,21H,4-6,9-13H2/t15-,16-,17-,18-/m0/s1
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2.66E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50051567
PNG
(5-{(2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-[2-(1H-...)
Show SMILES NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C42H50N2O6/c43-24-13-4-14-25-45-31-38-39(47-28-32-15-5-1-6-16-32)40(48-29-33-17-7-2-8-18-33)41(49-30-34-19-9-3-10-20-34)42(50-38)46-26-23-35-27-44-37-22-12-11-21-36(35)37/h1-3,5-12,15-22,27,38-42,44H,4,13-14,23-26,28-31,43H2/t38-,39-,40+,41-,42-/m1/s1
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4.52E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to sst2 receptor (unknown origin)


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155306
PNG
(CHEMBL3781875)
Show SMILES NCCCCCOc1ccccc1OCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C17H21N3O2S/c1-17(2,3)18-10-14(21)20-9-8-12(20)15(22)16-19-11-6-4-5-7-13(11)23-16/h4-7,12,18H,8-10H2,1-3H3
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4.69E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Binding affinity to human sst2 receptor


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50155309
PNG
(CHEMBL3780496)
Show SMILES NCCCc1cc(Cl)cc2C(=O)CC(CCc3cccc4ccccc34)Oc12
Show InChI InChI=1S/C18H24N2O2S/c21-17(13-7-9-23-11-13)16-6-3-8-20(16)18(22)15-10-12-4-1-2-5-14(12)19-15/h7,9,11-12,14-16,19H,1-6,8,10H2/t12-,14-,15-,16-/m0/s1
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6.85E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst2 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50155309
PNG
(CHEMBL3780496)
Show SMILES NCCCc1cc(Cl)cc2C(=O)CC(CCc3cccc4ccccc34)Oc12
Show InChI InChI=1S/C18H24N2O2S/c21-17(13-7-9-23-11-13)16-6-3-8-20(16)18(22)15-10-12-4-1-2-5-14(12)19-15/h7,9,11-12,14-16,19H,1-6,8,10H2/t12-,14-,15-,16-/m0/s1
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7.09E+3n/an/an/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Displacement of [125I]tyr11-SRIF from human sst4 receptor after 60 mins by liquid scintillation counting method


Eur J Med Chem 114: 59-64 (2016)


BindingDB Entry DOI: 10.7270/Q2WH2RWC
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152064
PNG
(2-(3-Amino-4-methyl-2-oxo-pentyl)-succinic acid 4-...)
Show SMILES CC(C)[C@H](N)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C17H23NO5/c1-11(2)16(18)14(19)8-13(17(21)22)9-15(20)23-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
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1.90E+4n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139893
PNG
((E)-(S)-5-Amino-4-(S)-hydroxy-6-phenyl-hex-2-enoic...)
Show SMILES N[C@@H](Cc1ccccc1)[C@@H](O)\C=C\C(O)=O
Show InChI InChI=1S/C12H15NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-7,10-11,14H,8,13H2,(H,15,16)/b7-6+/t10-,11-/m0/s1
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3.98E+4n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152062
PNG
(2-(3-Amino-2-oxo-4-phenyl-butyl)-succinic acid 4-b...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H23NO5/c22-18(11-15-7-3-1-4-8-15)19(23)12-17(21(25)26)13-20(24)27-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14,22H2,(H,25,26)/t17-,18-/m0/s1
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6.80E+4n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152063
PNG
(5-Amino-6-methyl-4-oxo-heptanoic acid benzyl ester...)
Show SMILES CC(C)[C@H](N)C(=O)CCC(=O)OCc1ccccc1
Show InChI InChI=1S/C15H21NO3/c1-11(2)15(16)13(17)8-9-14(18)19-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10,16H2,1-2H3/t15-/m0/s1
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1.33E+5n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152065
PNG
(3-Amino-4-oxo-heptanedioic acid 1-benzyl ester | C...)
Show SMILES NC(CC(=O)OCc1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C14H17NO5/c15-11(12(16)6-7-13(17)18)8-14(19)20-9-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,17,18)
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4.17E+5n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152066
PNG
(5-Amino-4-oxo-6-phenyl-hexanoic acid benzyl ester ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)CCC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H21NO3/c20-17(13-15-7-3-1-4-8-15)18(21)11-12-19(22)23-14-16-9-5-2-6-10-16/h1-10,17H,11-14,20H2/t17-/m0/s1
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9.05E+5n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059841
PNG
((S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards [3H]DAMGO, in rat Opioid receptor mu 1


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50081923
PNG
((S)-1-[(S)-2-{[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-h...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
Show InChI InChI=1S/C40H49N9O9/c1-23(44-37(55)29(41)18-25-9-13-27(51)14-10-25)36(54)45-30(19-24-6-3-2-4-7-24)39-47-34(48-58-39)21-43-31(20-26-11-15-28(52)16-12-26)40(57)49-17-5-8-33(49)38(56)46-32(22-50)35(42)53/h2-4,6-7,9-16,23,29-33,43,50-52H,5,8,17-22,41H2,1H3,(H2,42,53)(H,44,55)(H,45,54)(H,46,56)/t23-,29+,30+,31+,32+,33+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50081924
PNG
((S)-1-[(S)-2-[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
Show InChI InChI=1S/C39H47N9O9/c1-22(42-35(54)28(40)18-24-9-13-26(50)14-10-24)34(53)43-29(19-23-6-3-2-4-7-23)37-46-39(47-57-37)45-30(20-25-11-15-27(51)16-12-25)38(56)48-17-5-8-32(48)36(55)44-31(21-49)33(41)52/h2-4,6-7,9-16,22,28-32,49-51H,5,8,17-21,40H2,1H3,(H2,41,52)(H,42,54)(H,43,53)(H,44,55)(H,45,47)/t22-,28+,29+,30+,31+,32+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50081925
PNG
((S)-1-[(S)-2-[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
Show InChI InChI=1S/C39H47N9O9/c1-22(42-35(54)28(40)18-24-9-13-26(50)14-10-24)34(53)43-29(19-23-6-3-2-4-7-23)37-46-47-39(57-37)45-30(20-25-11-15-27(51)16-12-25)38(56)48-17-5-8-32(48)36(55)44-31(21-49)33(41)52/h2-4,6-7,9-16,22,28-32,49-51H,5,8,17-21,40H2,1H3,(H2,41,52)(H,42,54)(H,43,53)(H,44,55)(H,45,47)/t22-,28+,29+,30+,31+,32+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50081929
PNG
((S)-1-[(S)-2-{[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-h...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)[nH]1
Show InChI InChI=1S/C40H50N10O8/c1-23(44-38(56)29(41)18-25-9-13-27(52)14-10-25)37(55)45-30(19-24-6-3-2-4-7-24)36-47-34(48-49-36)21-43-31(20-26-11-15-28(53)16-12-26)40(58)50-17-5-8-33(50)39(57)46-32(22-51)35(42)54/h2-4,6-7,9-16,23,29-33,43,51-53H,5,8,17-22,41H2,1H3,(H2,42,54)(H,44,56)(H,45,55)(H,46,57)(H,47,48,49)/t23-,29+,30+,31+,32+,33+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50081927
PNG
((S)-1-[(S)-2-{[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-h...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
Show InChI InChI=1S/C40H49N9O9/c1-23(44-37(55)29(41)18-25-9-13-27(51)14-10-25)36(54)45-30(19-24-6-3-2-4-7-24)39-48-47-34(58-39)21-43-31(20-26-11-15-28(52)16-12-26)40(57)49-17-5-8-33(49)38(56)46-32(22-50)35(42)53/h2-4,6-7,9-16,23,29-33,43,50-52H,5,8,17-22,41H2,1H3,(H2,42,53)(H,44,55)(H,45,54)(H,46,56)/t23-,29+,30+,31+,32+,33+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139892
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Concentration required to inhibit the maximum [14C]-Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139894
PNG
(((S)-2-Amino-3-phenyl-propionylamino)-acetic acid ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Concentration required to inhibit the maximum [14C]-Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081935
PNG
((alpha)-H-Arg-Pro-Lys-pro-Gln-Gln-Phe-{2-[5-((S)-1...)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)Cc1noc(n1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C63H96N18O12S/c1-37(2)33-45(75-54(85)40(65)27-32-94-3)50(82)36-53-78-60(93-79-53)47(35-39-17-8-5-9-18-39)77-57(88)46(34-38-15-6-4-7-16-38)76-56(87)42(23-25-51(67)83)72-55(86)43(24-26-52(68)84)73-58(89)49-22-14-31-81(49)62(92)44(20-10-11-28-64)74-59(90)48-21-13-30-80(48)61(91)41(66)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-66H2,1-3H3,(H2,67,83)(H2,68,84)(H,72,86)(H,73,89)(H,74,90)(H,75,85)(H,76,87)(H,77,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139890
PNG
((S)-5-Amino-4-oxo-6-phenyl-hexanoic acid | CHEMBL1...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C12H15NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Concentration required to inhibit the maximum [14C]-Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50081926
PNG
((S)-1-[(S)-2-[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)[nH]1
Show InChI InChI=1S/C39H48N10O8/c1-22(42-36(55)28(40)18-24-9-13-26(51)14-10-24)35(54)43-29(19-23-6-3-2-4-7-23)34-46-39(48-47-34)45-30(20-25-11-15-27(52)16-12-25)38(57)49-17-5-8-32(49)37(56)44-31(21-50)33(41)53/h2-4,6-7,9-16,22,28-32,50-52H,5,8,17-21,40H2,1H3,(H2,41,53)(H,42,55)(H,43,54)(H,44,56)(H2,45,46,47,48)/t22-,28+,29+,30+,31+,32+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081923
PNG
((S)-1-[(S)-2-{[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-h...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
Show InChI InChI=1S/C40H49N9O9/c1-23(44-37(55)29(41)18-25-9-13-27(51)14-10-25)36(54)45-30(19-24-6-3-2-4-7-24)39-47-34(48-58-39)21-43-31(20-26-11-15-28(52)16-12-26)40(57)49-17-5-8-33(49)38(56)46-32(22-50)35(42)53/h2-4,6-7,9-16,23,29-33,43,50-52H,5,8,17-22,41H2,1H3,(H2,42,53)(H,44,55)(H,45,54)(H,46,56)/t23-,29+,30+,31+,32+,33+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081932
PNG
(CHEMBL410170 | H-Arg-Pro-Lys-pro-Gln-Gln-Phe-{5-[(...)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc([nH]1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C62H95N19O11S/c1-36(2)33-44(74-54(85)39(64)27-32-93-3)51(84)53-77-52(78-79-53)45(34-37-15-6-4-7-16-37)75-57(88)46(35-38-17-8-5-9-18-38)76-56(87)41(23-25-49(66)82)71-55(86)42(24-26-50(67)83)72-58(89)48-22-14-31-81(48)61(92)43(20-10-11-28-63)73-59(90)47-21-13-30-80(47)60(91)40(65)19-12-29-70-62(68)69/h4-9,15-18,36,39-48H,10-14,19-35,63-65H2,1-3H3,(H2,66,82)(H2,67,83)(H,71,86)(H,72,89)(H,73,90)(H,74,85)(H,75,88)(H,76,87)(H4,68,69,70)(H,77,78,79)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081926
PNG
((S)-1-[(S)-2-[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)[nH]1
Show InChI InChI=1S/C39H48N10O8/c1-22(42-36(55)28(40)18-24-9-13-26(51)14-10-24)35(54)43-29(19-23-6-3-2-4-7-23)34-46-39(48-47-34)45-30(20-25-11-15-27(52)16-12-25)38(57)49-17-5-8-32(49)37(56)44-31(21-50)33(41)53/h2-4,6-7,9-16,22,28-32,50-52H,5,8,17-21,40H2,1H3,(H2,41,53)(H,42,55)(H,43,54)(H,44,56)(H2,45,46,47,48)/t22-,28+,29+,30+,31+,32+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081933
PNG
(CHEMBL138013 | {(S)-1-[3-(2-Hydroxy-ethyl)-[1,2,4]...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nc(CCO)no1
Show InChI InChI=1S/C17H23N3O4/c1-17(2,3)23-16(22)18-13(11-12-7-5-4-6-8-12)15-19-14(9-10-21)20-24-15/h4-8,13,21H,9-11H2,1-3H3,(H,18,22)/t13-/m0/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081935
PNG
((alpha)-H-Arg-Pro-Lys-pro-Gln-Gln-Phe-{2-[5-((S)-1...)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)Cc1noc(n1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C63H96N18O12S/c1-37(2)33-45(75-54(85)40(65)27-32-94-3)50(82)36-53-78-60(93-79-53)47(35-39-17-8-5-9-18-39)77-57(88)46(34-38-15-6-4-7-16-38)76-56(87)42(23-25-51(67)83)72-55(86)43(24-26-52(68)84)73-58(89)49-22-14-31-81(49)62(92)44(20-10-11-28-64)74-59(90)48-21-13-30-80(48)61(91)41(66)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-66H2,1-3H3,(H2,67,83)(H2,68,84)(H,72,86)(H,73,89)(H,74,90)(H,75,85)(H,76,87)(H,77,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081927
PNG
((S)-1-[(S)-2-{[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-h...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
Show InChI InChI=1S/C40H49N9O9/c1-23(44-37(55)29(41)18-25-9-13-27(51)14-10-25)36(54)45-30(19-24-6-3-2-4-7-24)39-48-47-34(58-39)21-43-31(20-26-11-15-28(52)16-12-26)40(57)49-17-5-8-33(49)38(56)46-32(22-50)35(42)53/h2-4,6-7,9-16,23,29-33,43,50-52H,5,8,17-22,41H2,1H3,(H2,42,53)(H,44,55)(H,45,54)(H,46,56)/t23-,29+,30+,31+,32+,33+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081924
PNG
((S)-1-[(S)-2-[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
Show InChI InChI=1S/C39H47N9O9/c1-22(42-35(54)28(40)18-24-9-13-26(50)14-10-24)34(53)43-29(19-23-6-3-2-4-7-23)37-46-39(47-57-37)45-30(20-25-11-15-27(51)16-12-25)38(56)48-17-5-8-32(48)36(55)44-31(21-49)33(41)52/h2-4,6-7,9-16,22,28-32,49-51H,5,8,17-21,40H2,1H3,(H2,41,52)(H,42,54)(H,43,53)(H,44,55)(H,45,47)/t22-,28+,29+,30+,31+,32+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081936
PNG
(CHEMBL263584 | H-Arg-Pro-Lys-pro-Gln-Gln-Phe-{5-[(...)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)c1noc(n1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C62H94N18O12S/c1-36(2)33-44(74-53(84)39(64)27-32-93-3)51(83)52-77-59(92-78-52)46(35-38-17-8-5-9-18-38)76-56(87)45(34-37-15-6-4-7-16-37)75-55(86)41(23-25-49(66)81)71-54(85)42(24-26-50(67)82)72-57(88)48-22-14-31-80(48)61(91)43(20-10-11-28-63)73-58(89)47-21-13-30-79(47)60(90)40(65)19-12-29-70-62(68)69/h4-9,15-18,36,39-48H,10-14,19-35,63-65H2,1-3H3,(H2,66,81)(H2,67,82)(H,71,85)(H,72,88)(H,73,89)(H,74,84)(H,75,86)(H,76,87)(H4,68,69,70)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081930
PNG
(CHEMBL268138 | H-Arg-Pro-Lys-pro-Gln-Gln-Phe-{5-[(...)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(o1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C62H94N18O12S/c1-36(2)33-44(74-52(84)39(64)27-32-93-3)51(83)59-78-77-58(92-59)46(35-38-17-8-5-9-18-38)76-55(87)45(34-37-15-6-4-7-16-37)75-54(86)41(23-25-49(66)81)71-53(85)42(24-26-50(67)82)72-56(88)48-22-14-31-80(48)61(91)43(20-10-11-28-63)73-57(89)47-21-13-30-79(47)60(90)40(65)19-12-29-70-62(68)69/h4-9,15-18,36,39-48H,10-14,19-35,63-65H2,1-3H3,(H2,66,81)(H2,67,82)(H,71,85)(H,72,88)(H,73,89)(H,74,84)(H,75,86)(H,76,87)(H4,68,69,70)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081931
PNG
(CHEMBL402884 | H-Arg-Pro-Lys-pro-Gln-Gln-Phe-{2-[5...)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)Cc1nnc([nH]1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C63H97N19O11S/c1-37(2)33-45(75-55(86)40(65)27-32-94-3)50(83)36-53-78-54(80-79-53)46(34-38-15-6-4-7-16-38)76-58(89)47(35-39-17-8-5-9-18-39)77-57(88)42(23-25-51(67)84)72-56(87)43(24-26-52(68)85)73-59(90)49-22-14-31-82(49)62(93)44(20-10-11-28-64)74-60(91)48-21-13-30-81(48)61(92)41(66)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-66H2,1-3H3,(H2,67,84)(H2,68,85)(H,72,87)(H,73,90)(H,74,91)(H,75,86)(H,76,89)(H,77,88)(H4,69,70,71)(H,78,79,80)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081929
PNG
((S)-1-[(S)-2-{[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-h...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)[nH]1
Show InChI InChI=1S/C40H50N10O8/c1-23(44-38(56)29(41)18-25-9-13-27(52)14-10-25)37(55)45-30(19-24-6-3-2-4-7-24)36-47-34(48-49-36)21-43-31(20-26-11-15-28(53)16-12-26)40(58)50-17-5-8-33(50)39(57)46-32(22-51)35(42)54/h2-4,6-7,9-16,23,29-33,43,51-53H,5,8,17-22,41H2,1H3,(H2,42,54)(H,44,56)(H,45,55)(H,46,57)(H,47,48,49)/t23-,29+,30+,31+,32+,33+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081928
PNG
(CHEMBL136875 | [5-((S)-1-tert-Butoxycarbonylamino-...)
Show SMILES CCOC(=O)Cc1nnc([nH]1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C19H26N4O4/c1-5-26-16(24)12-15-21-17(23-22-15)14(11-13-9-7-6-8-10-13)20-18(25)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,25)(H,21,22,23)/t14-/m0/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50059841
PNG
((S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50081925
PNG
((S)-1-[(S)-2-[5-((S)-1-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
Show InChI InChI=1S/C39H47N9O9/c1-22(42-35(54)28(40)18-24-9-13-26(50)14-10-24)34(53)43-29(19-23-6-3-2-4-7-23)37-46-47-39(57-37)45-30(20-25-11-15-27(51)16-12-25)38(56)48-17-5-8-32(48)36(55)44-31(21-49)33(41)52/h2-4,6-7,9-16,22,28-32,49-51H,5,8,17-21,40H2,1H3,(H2,41,52)(H,42,54)(H,43,53)(H,44,55)(H,45,47)/t22-,28+,29+,30+,31+,32+/m1/s1
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Uppsala University

Curated by ChEMBL


Assay Description
Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.


J Med Chem 42: 4331-42 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1MBK
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50395320
PNG
(CHEMBL2164016)
Show SMILES CCCCC[C@H]1CC(=O)c2cc(Cl)cc(Br)c2O1 |r|
Show InChI InChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3/t10-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay


J Med Chem 55: 7104-13 (2012)


Article DOI: 10.1021/jm3005288
BindingDB Entry DOI: 10.7270/Q2VT1T6N
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50395319
PNG
(CHEMBL2164018)
Show SMILES CCCCCC1CC(=O)c2cc(Br)cc(Br)c2O1
Show InChI InChI=1S/C14H16Br2O2/c1-2-3-4-5-10-8-13(17)11-6-9(15)7-12(16)14(11)18-10/h6-7,10H,2-5,8H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay


J Med Chem 55: 7104-13 (2012)


Article DOI: 10.1021/jm3005288
BindingDB Entry DOI: 10.7270/Q2VT1T6N
More data for this
Ligand-Target Pair
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