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Compile Data Set for Download or QSAR

Found 5654 hits with Last Name = 'su' and Initial = 'f'   
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
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50139844
PNG
(CHEMBL3763503)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H17FN2O3/c1-11(22)20-10-9-14-17-15(7-8-16(21-17)23-2)24-18(14)12-3-5-13(19)6-4-12/h3-8H,9-10H2,1-2H3,(H,20,22)
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0.0300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50004276
PNG
(1-Isopropyl-2-oxo-1,2-dihydro-quinoline-4-carboxyl...)
Show SMILES CC(C)n1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:16:17:24:20.21|
Show InChI InChI=1S/C21H26N2O3/c1-13(2)23-19-7-5-4-6-17(19)18(12-20(23)24)21(25)26-16-10-14-8-9-15(11-16)22(14)3/h4-7,12-16H,8-11H2,1-3H3
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0.0320n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.


J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50139843
PNG
(CHEMBL3765540)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccccc1
Show InChI InChI=1S/C18H18N2O3/c1-12(21)19-11-10-14-17-15(8-9-16(20-17)22-2)23-18(14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,19,21)
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0.0400n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50139842
PNG
(CHEMBL3765401)
Show SMILES COc1ccc2oc(I)c(CCNC(C)=O)c2n1
Show InChI InChI=1S/C12H13IN2O3/c1-7(16)14-6-5-8-11-9(18-12(8)13)3-4-10(15-11)17-2/h3-4H,5-6H2,1-2H3,(H,14,16)
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0.0800n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50139847
PNG
(CHEMBL3764765)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C22H20N2O3/c1-14(25)23-12-11-18-21-19(9-10-20(24-21)26-2)27-22(18)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13H,11-12H2,1-2H3,(H,23,25)
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0.0900n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50098668
PNG
(4-(3-tert-Butylamino-2-hydroxy-propoxy)-1,3-dihydr...)
Show SMILES CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)/t9-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors


J Med Chem 44: 1456-66 (2001)


BindingDB Entry DOI: 10.7270/Q2T72J53
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50518510
PNG
(CHEMBL4448325)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1 |r|
Show InChI InChI=1S/C17H18Cl2N4O2/c18-11-8-12(16(20)25)22-17-14(11)15(19)13(5-1-2-7-24)23(17)10-4-3-6-21-9-10/h8,10,21,24H,2-4,6-7,9H2,(H2,20,25)/t10-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
BindingDB Entry DOI: 10.7270/Q21V5J93
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)
BDBM50406750
PNG
(Firazyr | HOE-140 | Icatibant)
Show SMILES [H][C@]12C[C@H](N(C(=O)[C@H]3Cc4ccccc4CN3C(=O)[C@H](CO)NC(=O)[C@H](Cc3cccs3)NC(=O)CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.


J Med Chem 36: 1450-60 (1993)


BindingDB Entry DOI: 10.7270/Q2PG1QS1
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50139843
PNG
(CHEMBL3765540)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccccc1
Show InChI InChI=1S/C18H18N2O3/c1-12(21)19-11-10-14-17-15(8-9-16(20-17)22-2)23-18(14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,19,21)
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0.140n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50037242
PNG
(CHEMBL323332 | N-(2-(5-methoxybenzofuran-3-yl)ethy...)
Show SMILES COc1ccc2occ(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15NO3/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
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0.150n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)
BDBM50406751
PNG
(CHEMBL2369941)
Show SMILES [#6]-[#6]-[#6]-[#6]-1-[#6]-[#6@@H](-[#7](-[#6]-1)-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccsc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@H](-[#8])-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6@@H](-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-1-2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C57H93N19O13S/c1-2-9-31-25-43(53(87)75-39-14-4-3-10-33(39)26-42(75)49(83)71-36(54(88)89)13-7-21-67-57(63)64)74(28-31)51(85)38(29-77)72-47(81)37(24-32-18-23-90-30-32)69-44(78)27-68-48(82)40-16-17-45(79)76(40)52(86)41-15-8-22-73(41)50(84)35(12-6-20-66-56(61)62)70-46(80)34(58)11-5-19-65-55(59)60/h18,23,30-31,33-43,45,77,79H,2-17,19-22,24-29,58H2,1H3,(H,68,82)(H,69,78)(H,70,80)(H,71,83)(H,72,81)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t31?,33?,34-,35+,36+,37+,38+,39?,40+,41+,42+,43-,45+/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.


J Med Chem 36: 1450-60 (1993)


BindingDB Entry DOI: 10.7270/Q2PG1QS1
More data for this
Ligand-Target Pair
Neurotensin


(GUINEA PIG)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES [H]C12CC3([H])CC([H])(C1)C(NC(=O)c1cc(-c4c(OC)cccc4OC)n(n1)-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)(C(O)=O)C([H])(C2)C3 |TLB:8:6:53:1.52.2,8:1:6.9.5:53,10:9:3.5.53:1.8.52,THB:47:9:3.5.53:1.8.52,47:9:53:1.52.2,2:1:9:3.5.53,10:9:53:1.52.2,(4.26,2.59,;4.59,4.1,;3.08,4.03,;4.37,4.77,;5.38,3.61,;5.66,4.3,;6.94,4.77,;8.42,4.31,;5.99,3.36,;6.94,6.26,;8.48,6.12,;9.13,4.73,;8.25,3.46,;10.66,4.59,;11.67,5.75,;13.09,5.15,;14.41,5.94,;15.76,5.2,;16.31,3.76,;17.83,3.52,;17.08,5.99,;17.05,7.53,;15.7,8.28,;14.38,7.48,;13.04,8.23,;13.01,9.77,;12.96,3.62,;11.46,3.27,;13.7,2.27,;15.24,2.24,;15.99,.9,;15.2,-.42,;13.66,-.4,;12.91,.95,;11.37,.98,;10.58,-.34,;10.62,2.32,;15.94,-1.77,;17.48,-1.8,;15.15,-3.09,;13.61,-3.06,;15.9,-4.44,;15.1,-5.76,;15.85,-7.1,;15.06,-8.42,;15.8,-9.77,;13.52,-8.4,;7.34,7.74,;6.25,8.83,;8.6,8.63,;5.66,7,;5.66,8.54,;4.59,5.71,;4.37,6.26,)|
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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0.170n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 802-12 (1997)


BindingDB Entry DOI: 10.7270/Q2RR1WR1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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0.190n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat forebrain membranes using N6-[3H]cyclohexyladenosine


J Med Chem 35: 3066-75 (1992)


BindingDB Entry DOI: 10.7270/Q2DN45PF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50044431
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=S)C12CC3CC1CC(C2)C3 |TLB:20:19:24:21.22,THB:20:21:24:18.19.25|
Show InChI InChI=1S/C20H28N4OS/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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0.190n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Tested for binding affinity against Adenosine A1 receptor from rat forebrain membranes, using N6-[3H]- cyclohexyladenosine as radioligand


J Med Chem 36: 2508-18 (1993)


BindingDB Entry DOI: 10.7270/Q2GX4C5K
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50340329
PNG
(4-azamelatonin | CHEMBL1760944)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2n1
Show InChI InChI=1S/C12H15N3O2/c1-8(16)13-6-5-9-7-14-10-3-4-11(17-2)15-12(9)10/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)
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0.200n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2316-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.097
BindingDB Entry DOI: 10.7270/Q27H1JWM
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50139844
PNG
(CHEMBL3763503)
Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H17FN2O3/c1-11(22)20-10-9-14-17-15(7-8-16(21-17)23-2)24-18(14)12-3-5-13(19)6-4-12/h3-8H,9-10H2,1-2H3,(H,20,22)
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0.200n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50513620
PNG
(CHEMBL4563574)
Show SMILES OCc1ccc(s1)-c1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(19.15,-17.53,;17.9,-16.63,;16.5,-17.26,;15.16,-16.5,;14.02,-17.53,;14.65,-18.93,;16.18,-18.77,;13.89,-20.27,;14.67,-21.61,;13.9,-22.95,;12.36,-22.95,;11.59,-21.61,;12.35,-20.28,;10.05,-21.61,;8.99,-22.79,;7.53,-22.14,;7.7,-20.56,;9.26,-20.23,;6.14,-22.94,;6.14,-24.53,;4.77,-25.32,;3.4,-24.53,;3.4,-22.94,;4.77,-22.14,;5.16,-23.51,;4.29,-23.98,)|
Show InChI InChI=1S/C20H22N4OS/c25-13-17-4-5-20(26-17)16-3-1-2-15(10-16)18-11-24(22-21-18)19-12-23-8-6-14(19)7-9-23/h1-5,10-11,14,19,25H,6-9,12-13H2/t19-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis


Eur J Med Chem 179: 449-469 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50139842
PNG
(CHEMBL3765401)
Show SMILES COc1ccc2oc(I)c(CCNC(C)=O)c2n1
Show InChI InChI=1S/C12H13IN2O3/c1-7(16)14-6-5-8-11-9(18-12(8)13)3-4-10(15-11)17-2/h3-4H,5-6H2,1-2H3,(H,14,16)
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0.200n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)
BDBM50044429
PNG
(3-[2-(4-Amino-phenyl)-ethyl]-8-cyclopentyl-1-propy...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N)cc2)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C21H27N5O2/c1-2-12-26-20(27)17-19(24-18(23-17)15-5-3-4-6-15)25(21(26)28)13-11-14-7-9-16(22)10-8-14/h7-10,15H,2-6,11-13,22H2,1H3,(H,23,24)
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0.230n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor from rat forebrain membranes with N6-[3H]- cyclohexyladenosine


J Med Chem 36: 2508-18 (1993)


BindingDB Entry DOI: 10.7270/Q2GX4C5K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.230n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of N6-[3H]cyclohexyladenosine binding to adenosine A1 receptor from rat cortical membranes


J Med Chem 35: 2342-5 (1992)


BindingDB Entry DOI: 10.7270/Q2T43S20
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50340329
PNG
(4-azamelatonin | CHEMBL1760944)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2n1
Show InChI InChI=1S/C12H15N3O2/c1-8(16)13-6-5-9-7-14-10-3-4-11(17-2)15-12(9)10/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)
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0.240n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50098668
PNG
(4-(3-tert-Butylamino-2-hydroxy-propoxy)-1,3-dihydr...)
Show SMILES CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12
Show InChI InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)/t9-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors


J Med Chem 44: 1456-66 (2001)


BindingDB Entry DOI: 10.7270/Q2T72J53
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.25n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.25n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2316-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.097
BindingDB Entry DOI: 10.7270/Q27H1JWM
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50340324
PNG
(CHEMBL1760946 | N-(2-(6-Methoxy-1H-pyrrolo[2,3-b]p...)
Show SMILES CCC(=O)NCCn1ccc2ccc(OC)nc12
Show InChI InChI=1S/C13H17N3O2/c1-3-11(17)14-7-9-16-8-6-10-4-5-12(18-2)15-13(10)16/h4-6,8H,3,7,9H2,1-2H3,(H,14,17)
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0.280n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2316-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.097
BindingDB Entry DOI: 10.7270/Q27H1JWM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)


J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotensin/neuromedin N


(Homo sapiens (Human))
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES [H]C12CC3([H])CC([H])(C1)C(NC(=O)c1cc(-c4c(OC)cccc4OC)n(n1)-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)(C(O)=O)C([H])(C2)C3 |TLB:8:6:53:1.52.2,8:1:6.9.5:53,10:9:3.5.53:1.8.52,THB:47:9:3.5.53:1.8.52,47:9:53:1.52.2,2:1:9:3.5.53,10:9:53:1.52.2,(4.26,2.59,;4.59,4.1,;3.08,4.03,;4.37,4.77,;5.38,3.61,;5.66,4.3,;6.94,4.77,;8.42,4.31,;5.99,3.36,;6.94,6.26,;8.48,6.12,;9.13,4.73,;8.25,3.46,;10.66,4.59,;11.67,5.75,;13.09,5.15,;14.41,5.94,;15.76,5.2,;16.31,3.76,;17.83,3.52,;17.08,5.99,;17.05,7.53,;15.7,8.28,;14.38,7.48,;13.04,8.23,;13.01,9.77,;12.96,3.62,;11.46,3.27,;13.7,2.27,;15.24,2.24,;15.99,.9,;15.2,-.42,;13.66,-.4,;12.91,.95,;11.37,.98,;10.58,-.34,;10.62,2.32,;15.94,-1.77,;17.48,-1.8,;15.15,-3.09,;13.61,-3.06,;15.9,-4.44,;15.1,-5.76,;15.85,-7.1,;15.06,-8.42,;15.8,-9.77,;13.52,-8.4,;7.34,7.74,;6.25,8.83,;8.6,8.63,;5.66,7,;5.66,8.54,;4.59,5.71,;4.37,6.26,)|
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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0.280n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 280: 802-12 (1997)


BindingDB Entry DOI: 10.7270/Q2RR1WR1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50513583
PNG
(CHEMBL4533685)
Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:23.26,(16.45,-18.43,;17.86,-19.05,;18.02,-20.58,;19.42,-21.2,;20.67,-20.3,;20.51,-18.77,;19.1,-18.14,;15.21,-19.34,;15.37,-20.87,;14.12,-21.78,;12.72,-21.14,;12.55,-19.62,;13.79,-18.71,;11.47,-22.05,;11.47,-23.58,;10.02,-24.05,;9.11,-22.82,;10.02,-21.57,;7.57,-22.82,;6.51,-24,;5.06,-23.35,;5.23,-21.77,;6.78,-21.45,;3.68,-24.14,;3.68,-25.73,;2.31,-26.51,;.94,-25.73,;.94,-24.14,;2.31,-23.34,;2.7,-24.71,;1.83,-25.18,)|
Show InChI InChI=1S/C25H31N5S/c1-2-12-28(13-3-1)16-19-4-6-21(7-5-19)24-8-9-25(31-24)22-17-30(27-26-22)23-18-29-14-10-20(23)11-15-29/h4-9,17,20,23H,1-3,10-16,18H2/t23-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis


Eur J Med Chem 179: 449-469 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50513617
PNG
(CHEMBL4459802)
Show SMILES OC1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:22.24,(89,-20.4,;87.6,-19.77,;86.35,-20.67,;84.95,-20.05,;84.79,-18.52,;83.38,-17.9,;82.14,-18.81,;82.3,-20.34,;81.06,-21.24,;79.65,-20.61,;79.49,-19.09,;80.72,-18.18,;78.41,-21.52,;78.41,-23.05,;76.95,-23.52,;76.04,-22.29,;76.95,-21.04,;74.51,-22.29,;73.44,-23.47,;71.99,-22.82,;72.16,-21.24,;73.72,-20.91,;70.61,-23.61,;70.61,-25.2,;69.24,-25.98,;67.88,-25.2,;67.88,-23.61,;69.24,-22.81,;69.63,-24.18,;68.76,-24.64,;86.03,-17.61,;87.44,-18.24,)|
Show InChI InChI=1S/C25H31N5OS/c31-21-9-13-28(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-30(27-26-22)23-17-29-11-7-19(23)8-12-29/h1-6,16,19,21,23,31H,7-15,17H2/t23-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis


Eur J Med Chem 179: 449-469 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50513605
PNG
(CHEMBL4563839)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:22.24,(65.26,-20.37,;63.86,-19.74,;62.61,-20.64,;61.21,-20.01,;61.05,-18.49,;59.64,-17.86,;58.4,-18.77,;58.56,-20.3,;57.32,-21.21,;55.91,-20.57,;55.75,-19.05,;56.98,-18.15,;54.67,-21.48,;54.67,-23.01,;53.21,-23.49,;52.3,-22.25,;53.21,-21.01,;50.77,-22.25,;49.7,-23.43,;48.25,-22.78,;48.42,-21.2,;49.98,-20.88,;46.87,-23.58,;46.87,-25.16,;45.5,-25.95,;44.13,-25.16,;44.13,-23.58,;45.5,-22.77,;45.89,-24.14,;45.02,-24.61,;62.29,-17.57,;63.7,-18.2,)|
Show InChI InChI=1S/C25H32N6S/c1-28-12-14-30(15-13-28)16-19-2-4-21(5-3-19)24-6-7-25(32-24)22-17-31(27-26-22)23-18-29-10-8-20(23)9-11-29/h2-7,17,20,23H,8-16,18H2,1H3/t23-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis


Eur J Med Chem 179: 449-469 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50513594
PNG
(CHEMBL4556722)
Show SMILES NCc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(65.48,-48.42,;64.08,-47.8,;62.84,-48.7,;63,-50.24,;61.76,-51.14,;60.36,-50.5,;60.19,-48.98,;61.43,-48.08,;59.11,-51.41,;59.11,-52.95,;57.65,-53.42,;56.74,-52.18,;57.65,-50.94,;55.2,-52.18,;54.14,-53.37,;52.69,-52.72,;52.86,-51.14,;54.42,-50.82,;51.31,-53.51,;51.31,-55.1,;49.94,-55.89,;48.57,-55.1,;48.57,-53.51,;49.94,-52.71,;50.33,-54.08,;49.46,-54.55,)|
Show InChI InChI=1S/C20H23N5S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13,21H2/t18-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis


Eur J Med Chem 179: 449-469 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.049
BindingDB Entry DOI: 10.7270/Q2R49V3X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210579
PNG
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...


J Med Chem 54: 3081-5 (2011)


Article DOI: 10.1021/jm101568y
BindingDB Entry DOI: 10.7270/Q20C4W7T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50307501
PNG
((6S)-N,N-dipropyl-5,6,7,8-tetrahydro-1,1'-binaphth...)
Show SMILES CCCN(CCC)[C@H]1CCc2c(C1)cccc2-c1cccc2ccccc12 |r|
Show InChI InChI=1S/C26H31N/c1-3-17-27(18-4-2)22-15-16-24-21(19-22)11-8-14-26(24)25-13-7-10-20-9-5-6-12-23(20)25/h5-14,22H,3-4,15-19H2,1-2H3/t22-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells


Bioorg Med Chem 18: 1958-67 (2010)


Article DOI: 10.1016/j.bmc.2010.01.035
BindingDB Entry DOI: 10.7270/Q2S182M1
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50340338
PNG
(CHEMBL1760947 | N-(2-(6-Methoxy-1H-pyrrolo[2,3-b]p...)
Show SMILES CCCC(=O)NCCn1ccc2ccc(OC)nc12
Show InChI InChI=1S/C14H19N3O2/c1-3-4-12(18)15-8-10-17-9-7-11-5-6-13(19-2)16-14(11)17/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,18)
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0.300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2316-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.097
BindingDB Entry DOI: 10.7270/Q27H1JWM
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50340329
PNG
(4-azamelatonin | CHEMBL1760944)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2n1
Show InChI InChI=1S/C12H15N3O2/c1-8(16)13-6-5-9-7-14-10-3-4-11(17-2)15-12(9)10/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)
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0.300n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2316-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.097
BindingDB Entry DOI: 10.7270/Q27H1JWM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50004292
PNG
(2-Isopropoxy-quinoline-4-carboxylic acid 8-methyl-...)
Show SMILES CC(C)Oc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
Show InChI InChI=1S/C21H26N2O3/c1-13(2)25-20-12-18(17-6-4-5-7-19(17)22-20)21(24)26-16-10-14-8-9-15(11-16)23(14)3/h4-7,12-16H,8-11H2,1-3H3
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0.310n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.


J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50004279
PNG
(2-Propoxy-quinoline-4-carboxylic acid 8-methyl-8-a...)
Show SMILES CCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:9:10:17:13.14|
Show InChI InChI=1S/C21H26N2O3/c1-3-10-25-20-13-18(17-6-4-5-7-19(17)22-20)21(24)26-16-11-14-8-9-15(12-16)23(14)2/h4-7,13-16H,3,8-12H2,1-2H3
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0.320n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.


J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)
BDBM50267577
PNG
(CHEMBL489640 | N6-((+/-)-endo-norborn-2-yl)adenosi...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4CCC3C4)ncnc12 |r,TLB:14:15:19.18:21|
Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10?,11-,13-,14-,17-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes


J Med Chem 35: 924-30 (1992)


BindingDB Entry DOI: 10.7270/Q2NS0VJZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membrane Adenosine A1 receptor


J Med Chem 35: 924-30 (1992)


BindingDB Entry DOI: 10.7270/Q2NS0VJZ
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.340n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.340n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 21: 2316-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.097
BindingDB Entry DOI: 10.7270/Q27H1JWM
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50037242
PNG
(CHEMBL323332 | N-(2-(5-methoxybenzofuran-3-yl)ethy...)
Show SMILES COc1ccc2occ(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15NO3/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
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0.340n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50340329
PNG
(4-azamelatonin | CHEMBL1760944)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2n1
Show InChI InChI=1S/C12H15N3O2/c1-8(16)13-6-5-9-7-14-10-3-4-11(17-2)15-12(9)10/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)
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0.360n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay


Eur J Med Chem 109: 268-75 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.008
BindingDB Entry DOI: 10.7270/Q2NC6318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50004288
PNG
(2-Butoxy-quinoline-4-carboxylic acid 8-methyl-8-az...)
Show SMILES CCCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:10:11:18:14.15|
Show InChI InChI=1S/C22H28N2O3/c1-3-4-11-26-21-14-19(18-7-5-6-8-20(18)23-21)22(25)27-17-12-15-9-10-16(13-17)24(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3
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0.390n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.


J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50518517
PNG
(CHEMBL4540910)
Show SMILES COCCC#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O |r|
Show InChI InChI=1S/C18H20Cl2N4O2/c1-26-8-3-2-6-14-16(20)15-12(19)9-13(17(21)25)23-18(15)24(14)11-5-4-7-22-10-11/h9,11,22H,3-5,7-8,10H2,1H3,(H2,21,25)/t11-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
BindingDB Entry DOI: 10.7270/Q21V5J93
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50004284
PNG
(2-Isobutoxy-quinoline-4-carboxylic acid 8-methyl-8...)
Show SMILES CC(C)COc1cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2n1 |TLB:10:11:18:14.15|
Show InChI InChI=1S/C22H28N2O3/c1-14(2)13-26-21-12-19(18-6-4-5-7-20(18)23-21)22(25)27-17-10-15-8-9-16(11-17)24(15)3/h4-7,12,14-17H,8-11,13H2,1-3H3
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0.440n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.


J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50004268
PNG
(2-Oxo-1-propyl-1,2-dihydro-quinoline-4-carboxylic ...)
Show SMILES CCCn1c2ccccc2c(cc1=O)C(=O)OC1CC2CCC(C1)N2C |TLB:16:17:24:20.21|
Show InChI InChI=1S/C21H26N2O3/c1-3-10-23-19-7-5-4-6-17(19)18(13-20(23)24)21(25)26-16-11-14-8-9-15(12-16)22(14)2/h4-7,13-16H,3,8-12H2,1-2H3
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0.450n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co.

Curated by ChEMBL


Assay Description
Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor sites in NG 108-15.


J Med Chem 35: 4893-902 (1992)


BindingDB Entry DOI: 10.7270/Q2BK1CZ2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.460n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Tested for binding affinity against Adenosine A1 receptor from rat forebrain membranes, using N6-[3H]- cyclohexyladenosine as radioligand


J Med Chem 36: 2508-18 (1993)


BindingDB Entry DOI: 10.7270/Q2GX4C5K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.460n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat forebrain membranes using N6-[3H]cyclohexyladenosine


J Med Chem 35: 3066-75 (1992)


BindingDB Entry DOI: 10.7270/Q2DN45PF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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0.460n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of N6-[3H]cyclohexyladenosine binding to adenosine A1 receptor from whole brain membranes


J Med Chem 35: 2342-5 (1992)


BindingDB Entry DOI: 10.7270/Q2T43S20
More data for this
Ligand-Target Pair
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