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PubMed code 16562853

Compile data set for download or QSAR
Found 22 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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50250422
PNG
((+)-N-methyl-laurotetanine | CHEMBL464099 | N-meth...)
Show SMILES COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(OC)c-2c34)cc1O |r|
Show InChI InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
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85n/an/an/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50259677
PNG
(CHEMBL481839 | escholtzine)
Show SMILES CN1[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3OCOc3cc21 |r,TLB:0:1:14.15.23:3.12.4|
Show InChI InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50259677
PNG
(CHEMBL481839 | escholtzine)
Show SMILES CN1[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3OCOc3cc21 |r,TLB:0:1:14.15.23:3.12.4|
Show InChI InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a>8.00E+4n/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50377936
PNG
(CALIFORNIDINE)
Show SMILES C[N+]1(C)[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3COCc3cc21 |r|
Show InChI InChI=1S/C21H22NO3/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3/q+1/t18-,19-/m0/s1
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n/an/a>8.00E+4n/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50377937
PNG
(PROTOPINE)
Show SMILES CN1CCc2cc3OCOc3cc2C(=O)Cc2cc3OCOc3cc2C1
Show InChI InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3
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n/an/a>8.00E+4n/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50246936
PNG
((-)-(S)-Propranolol | 1-(ISOPROPYLAMINO)-3-(1-NAPH...)
Show SMILES CC(C)NC[C@H](O)COc1cccc2ccccc12 |r|
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
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n/an/an/an/a 1.80n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant adrenergic beta-1 receptor expressed in Rex16 cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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n/an/an/an/a 37.6n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-55212-2 from human CB1 receptor in HEK293 cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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n/an/an/an/a 2.60n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO-K1 cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50377936
PNG
(CALIFORNIDINE)
Show SMILES C[N+]1(C)[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3COCc3cc21 |r|
Show InChI InChI=1S/C21H22NO3/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3/q+1/t18-,19-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/an/an/a>1.00E+5n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50259677
PNG
(CHEMBL481839 | escholtzine)
Show SMILES CN1[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3OCOc3cc21 |r,TLB:0:1:14.15.23:3.12.4|
Show InChI InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1
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n/an/an/an/a 1.10E+4n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM30704
PNG
((phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a...)
Show SMILES CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2[C@H]1Cc1cn(C)c3cccc2c13
Show InChI InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
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n/an/an/an/a 7.5n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((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
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n/an/an/an/a 0.0930n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK-8 from CCK2 receptor in human FGS7 Jurkat cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50250422
PNG
((+)-N-methyl-laurotetanine | CHEMBL464099 | N-meth...)
Show SMILES COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(OC)c-2c34)cc1O |r|
Show InChI InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
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n/an/an/an/a 160n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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n/an/an/an/a 8.5n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]MK912 from human recombinant adrenergic alpha2A receptor expressed in Sf9 cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50259678
PNG
(CHEMBL480663 | caryachine)
Show SMILES COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1O |r,THB:8:7:10.11.19:5.20.4|
Show InChI InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1
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n/an/an/an/a 9.00E+3n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50377937
PNG
(PROTOPINE)
Show SMILES CN1CCc2cc3OCOc3cc2C(=O)Cc2cc3OCOc3cc2C1
Show InChI InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50259674
PNG
((S)-3-amino-4-((S)-1-((R)-1-((S)-1-((R)-1-((R)-1-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)/t40-,44-,45-,46+,47+,48+,50-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 78.1n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM78940
PNG
(METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...)
Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
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n/an/an/an/a 0.600n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic acid from human recombinant 5HT7 receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50140771
PNG
(((2R,3R)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 |r,wU:9.9,16.19,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(23.35,-28.77,;24.59,-29.47,;25.82,-28.74,;27.08,-29.44,;27.09,-30.88,;25.86,-31.6,;24.61,-30.89,;23.38,-31.62,;23.39,-33.05,;22.16,-33.77,;20.81,-33.16,;19.33,-33.8,;19.53,-35.19,;21.07,-34.54,;21.32,-32.62,;20.87,-31.51,;22.44,-35.17,;23.21,-36.5,;24.75,-36.5,;25.52,-37.85,;27.07,-37.85,;27.84,-36.5,;27.07,-35.16,;25.52,-35.17,;22.43,-37.84,;20.88,-37.84,;20.11,-39.17,;20.88,-40.52,;22.44,-40.51,;23.21,-39.17,)|
Show InChI InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1
PDB
MMDB

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PC cid
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Article
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n/an/an/an/a 24.4n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]SR140333 from human recombinant NK1 receptor expressed in CHO cells


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%