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Compile Data Set for Download or QSAR

Found 21 hits of Enz. Inhib. data with enzyme = '5-HT1' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-HT1


(Homo sapiens (Human))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
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
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31n/an/an/an/an/an/an/an/a



University of Heidelberg

Curated by PDSP Ki Database




EMBO J 10: 4017-23 (1991)


BindingDB Entry DOI: 10.7270/Q28K77K4
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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323n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50002338
PNG
((Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethy...)
Show SMILES CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
Show InChI InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
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345n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50031942
PNG
((6aR,9R)-4,6a,7-Trimethyl-4,6,6a,7,8,9-hexahydro-i...)
Show SMILES CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34
Show InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
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436n/an/an/an/an/an/an/an/a



University of Heidelberg

Curated by PDSP Ki Database




EMBO J 10: 4017-23 (1991)


BindingDB Entry DOI: 10.7270/Q28K77K4
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50131440
PNG
(10-(2-(1-methylpiperidin-2-yl)ethyl)-2-(methylsulf...)
Show SMILES CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O
Show InChI InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
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500n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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769n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50130290
PNG
(3-Ethyl-2-methyl-5-morpholin-4-ylmethyl-1,5,6,7-te...)
Show SMILES CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
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1.20E+3n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM78576
PNG
(CIS-THIOTHIXENE | MLS000028463 | SMR000058396 | TH...)
Show SMILES CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN3CCN(C)CC3)c2c1
Show InChI InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
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1.41E+3n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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1.79E+3n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.78E+3n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM22871
PNG
(13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azat...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12
Show InChI InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
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2.94E+3n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50130273
PNG
(2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Show InChI InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
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3.57E+3n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(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
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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4.50E+3n/an/an/an/an/an/an/an/a



University of Heidelberg

Curated by PDSP Ki Database




EMBO J 10: 4017-23 (1991)


BindingDB Entry DOI: 10.7270/Q28K77K4
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM78434
PNG
(2-chloranyl-10-[3-(4-methylpiperazin-1-yl)propyl]p...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Show InChI InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
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5.88E+3n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50035398
PNG
((S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidin...)
Show SMILES CN1CCC[C@H]1c1cc(C)no1
Show InChI InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 310-8 (1994)


BindingDB Entry DOI: 10.7270/Q2HH6HKJ
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM79181
PNG
(10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoro...)
Show SMILES CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM67545
PNG
(N,N-dimethyl-3-(10-phenothiazinyl)-1-propanamine;h...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM78433
PNG
(2-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]pro...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Show InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Mayo Clinic and Foundation

Curated by PDSP Ki Database




Ann N Y Acad Sci 537: 435-42 (1988)


Article DOI: 10.1111/j.1749-6632.1988.tb42125.x
BindingDB Entry DOI: 10.7270/Q2X065JH
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Heidelberg

Curated by PDSP Ki Database




EMBO J 10: 4017-23 (1991)


BindingDB Entry DOI: 10.7270/Q28K77K4
More data for this
Ligand-Target Pair
5-HT1


(Homo sapiens (Human))
BDBM50007871
PNG
(CHEMBL8197 | ICS 205-930 | TROPISETRON)
Show SMILES CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Heidelberg

Curated by PDSP Ki Database




EMBO J 10: 4017-23 (1991)


BindingDB Entry DOI: 10.7270/Q28K77K4
More data for this
Ligand-Target Pair