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Compile Data Set for Download or QSAR

Found 16150 hits with Last Name = 'lin' and Initial = 'e'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.00430n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


Article DOI: 10.1021/jm000481x
BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.00610n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50061568
PNG
(2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N...)
Show SMILES C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
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0.0210n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50055159
PNG
(CHEMBL136916 | CHEMBL150001 | Trimethyl-(4-oxo-pen...)
Show SMILES CC(=O)CCC[N+](C)(C)C
Show InChI InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
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0.0230n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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0.0260 -60.4n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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0.0260n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibitory activity against human AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50085666
PNG
((2S,3S,4R,5R)-5-{6-(2,2-Diphenyl-ethylamino)-2-[2-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12
Show InChI InChI=1S/C31H35N9O4/c1-2-33-29(43)26-24(41)25(42)30(44-26)40-18-37-23-27(38-31(39-28(23)40)34-14-13-21-15-32-17-36-21)35-16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17-18,22,24-26,30,41-42H,2,13-14,16H2,1H3,(H,32,36)(H,33,43)(H2,34,35,38,39)/t24-,25+,26-,30+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.


Bioorg Med Chem Lett 10: 403-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00017-2
BindingDB Entry DOI: 10.7270/Q2XK8G2K
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50442585
PNG
(GW823296X | ORVEPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]GR205171 from Mongolian gerbil brain NK1 receptor after 60 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.0380n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of collagenase (Matrix metalloprotease-13)


J Med Chem 42: 4547-62 (1999)


Article DOI: 10.1021/jm990330y
BindingDB Entry DOI: 10.7270/Q2D79C32
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(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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0.0400n/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
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50041573
PNG
(17-(cyclopropylmethyl)-17'-butyl-6,6',7,7'-tetrade...)
Show SMILES CCCCN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)Cc1c2C[C@@]3(O)[C@H]6Cc7ccc(O)c8O[C@@H](c2[nH]c41)[C@]3(CCN6CC1CC1)c78)ccc5O
Show InChI InChI=1S/C40H45N3O6/c1-2-3-12-42-13-10-37-29-21-6-8-25(44)33(29)48-35(37)31-23(17-39(37,46)27(42)15-21)24-18-40(47)28-16-22-7-9-26(45)34-30(22)38(40,36(49-34)32(24)41-31)11-14-43(28)19-20-4-5-20/h6-9,20,27-28,35-36,41,44-47H,2-5,10-19H2,1H3/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The binding affinity on kappa-opioid receptor using [3H]- U-69,593 as radioligand


J Med Chem 37: 1495-500 (1994)


Article DOI: 10.1021/jm00036a015
BindingDB Entry DOI: 10.7270/Q2XP75K7
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50029464
PNG
(5-(2-Carboxy-ethyl)-6-[3-(5-ethyl-4'-fluoro-2-hydr...)
Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc2c(oc3ccc(cc3c2=O)C(O)=O)c1CCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in guinea pig lung membranes


Bioorg Med Chem Lett 4: 2077-2082 (1994)


Article DOI: 10.1016/S0960-894X(01)80105-0
BindingDB Entry DOI: 10.7270/Q27D2V2X
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0400n/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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[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)CCCN=C(N)N)C(N)=O
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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0.0420n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[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)CCCN=C(N)N)C(N)=O
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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0.0440n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
n-AChR


(RAT)
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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0.0500n/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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50085674
PNG
((2S,3S,4R,5R)-5-[2-(4-Amino-cyclohexylamino)-6-(2,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C32H40N8O4/c1-2-34-30(43)27-25(41)26(42)31(44-27)40-18-36-24-28(38-32(39-29(24)40)37-22-15-13-21(33)14-16-22)35-17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-23,25-27,31,41-42H,2,13-17,33H2,1H3,(H,34,43)(H2,35,37,38,39)/t21-,22-,25-,26+,27-,31+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.


Bioorg Med Chem Lett 10: 403-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00017-2
BindingDB Entry DOI: 10.7270/Q2XK8G2K
More data for this
Ligand-Target Pair
PPYR1


(Homo sapiens (Human))
BDBM50185364
PNG
(CHEMBL2371908 | CHEMBL415187 | Sub[-Tyr-Arg-Leu-Ar...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C80H122N24O18/c1-43(2)37-59(71(115)95-57(15-9-35-93-79(87)88)69(113)103-63(75(119)120)41-47-21-29-51(107)30-22-47)101-67(111)55(13-7-33-91-77(83)84)97-73(117)61(39-45-17-25-49(105)26-18-45)99-65(109)53(81)11-5-6-12-54(82)66(110)100-62(40-46-19-27-50(106)28-20-46)74(118)98-56(14-8-34-92-78(85)86)68(112)102-60(38-44(3)4)72(116)96-58(16-10-36-94-80(89)90)70(114)104-64(76(121)122)42-48-23-31-52(108)32-24-48/h17-32,43-44,53-64,105-108H,5-16,33-42,81-82H2,1-4H3,(H,95,115)(H,96,116)(H,97,117)(H,98,118)(H,99,109)(H,100,110)(H,101,111)(H,102,112)(H,103,113)(H,104,114)(H,119,120)(H,121,122)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t53?,54?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair
n-AChR


(RAT)
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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0.0500n/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
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0500n/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
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50229232
PNG
(CHEMBL610527)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=CC[C@@]35O)c1ccccc1
Show InChI InChI=1S/C26H27NO3/c28-20-9-8-18-14-21-26(29)11-10-19(17-4-2-1-3-5-17)24-25(26,22(18)23(20)30-24)12-13-27(21)15-16-6-7-16/h1-5,8-10,16,21,24,28-29H,6-7,11-15H2/t21-,24+,25+,26-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Opioid receptor mu using [3H]DAMGO as radioligand in guinea pig brain membrane


J Med Chem 34: 1715-20 (1991)


Article DOI: 10.1021/jm00109a027
BindingDB Entry DOI: 10.7270/Q2T43TPG
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50370598
PNG
(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
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0.0530n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


J Med Chem 48: 5162-74 (2005)


Article DOI: 10.1021/jm050136d
BindingDB Entry DOI: 10.7270/Q2542PCH
More data for this
Ligand-Target Pair
Neurokinin 3 receptor


(mouse)
BDBM85083
PNG
(NKB [MePhe7])
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-55(82)47(32(3)4)68-53(80)40(23-33-14-10-8-11-15-33)66-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(27-46(73)74)67-52(79)41(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,81)(H,67,79)(H,68,80)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
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0.0530n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
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 CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[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)CCCN=C(N)N)C(N)=O
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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0.0540n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[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)CCCN=C(N)N)C(N)=O
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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0.0590n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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0.0600 -58.3n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0600n/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
Acetylcholinesterase


(Bos taurus (bovine))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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0.0600n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal Bovine serum AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50442585
PNG
(GW823296X | ORVEPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Cricetulus griseus (Chinese hamster) (Cricetulus b...)
BDBM136352
PNG
(US8859534, 38)
Show SMILES CN(C)C(=O)c1cc2cccc(N3CCN(CCc4ccc5N(CCc5c4)C(C)=O)CC3)c2o1
Show InChI InChI=1S/C27H32N4O3/c1-19(32)31-12-10-21-17-20(7-8-23(21)31)9-11-29-13-15-30(16-14-29)24-6-4-5-22-18-25(34-26(22)24)27(33)28(2)3/h4-8,17-18H,9-16H2,1-3H3
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US Patent
0.0640n/an/an/an/an/an/a7.4n/a



Acturum Life Science AB

US Patent


Assay Description
Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal...


US Patent US8859534 (2014)


BindingDB Entry DOI: 10.7270/Q23R0RKV
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50442588
PNG
(CHEMBL2441373)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24-,25+,27-/m1/s1
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0.0646n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0700n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 289-97 (1996)


BindingDB Entry DOI: 10.7270/Q2GM85T1
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50409214
PNG
(CHEMBL2110365 | GR-231118)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand


J Med Chem 44: 1479-82 (2001)


Article DOI: 10.1021/jm010031k
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0700n/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
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50283055
PNG
(5-{3-(2-Carboxy-ethyl)-4-[3-(5-ethyl-4'-fluoro-2-h...)
Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc(cc1CCC(O)=O)C#CCCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C31H31FO7/c1-2-22-19-26(23-9-12-25(32)13-10-23)27(33)20-29(22)39-17-5-16-38-28-14-8-21(6-3-4-7-30(34)35)18-24(28)11-15-31(36)37/h8-10,12-14,18-20,33H,2,4-5,7,11,15-17H2,1H3,(H,34,35)(H,36,37)
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0.0730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in human neutrophil


Bioorg Med Chem Lett 4: 2077-2082 (1994)


Article DOI: 10.1016/S0960-894X(01)80105-0
BindingDB Entry DOI: 10.7270/Q27D2V2X
More data for this
Ligand-Target Pair
PPYR1


(Homo sapiens (Human))
BDBM50099198
PNG
(CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y4 receptor using [125I]-PP as radioligand


J Med Chem 44: 1479-82 (2001)


Article DOI: 10.1021/jm010031k
BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50085671
PNG
((2S,3S,4R,5R)-5-[6-(2,2-Diphenyl-ethylamino)-2-(2-...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCN3CCCCC3)nc12
Show InChI InChI=1S/C33H42N8O4/c1-2-34-31(44)28-26(42)27(43)32(45-28)41-21-37-25-29(38-33(39-30(25)41)35-16-19-40-17-10-5-11-18-40)36-20-24(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-15,21,24,26-28,32,42-43H,2,5,10-11,16-20H2,1H3,(H,34,44)(H2,35,36,38,39)/t26-,27+,28-,32+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.


Bioorg Med Chem Lett 10: 403-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00017-2
BindingDB Entry DOI: 10.7270/Q2XK8G2K
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.0830n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of gelatinase-A (Matrix metalloprotease-2)


J Med Chem 42: 4547-62 (1999)


Article DOI: 10.1021/jm990330y
BindingDB Entry DOI: 10.7270/Q2D79C32
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001107
PNG
(2-(3,4-Dichloro-phenyl)-1-(5-hydroxy-1-pyrrolidin-...)
Show SMILES Oc1cccc2C(CN3CCCC3)N(CCc12)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2
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0.0900n/an/an/an/an/an/an/an/a



Universit£ di Napoli"Federico II"

Curated by ChEMBL


Assay Description
Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates


J Med Chem 43: 2124-34 (2000)


Article DOI: 10.1021/jm991161k
BindingDB Entry DOI: 10.7270/Q23N242D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50265775
PNG
(CHEMBL462508 | N-[4-[4-(2,3-Dichlorophenyl)piperaz...)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1Cl
Show InChI InChI=1S/C24H26Cl2N4O/c25-20-8-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)21-16-18-6-1-2-7-19(18)17-28-21/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31)
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0.0990n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]7OH-DPAT from dopamine D3 receptor (unknown origin) expressed in Sf9 cells by scintillation spectrometry


J Med Chem 52: 151-69 (2009)


Article DOI: 10.1021/jm800689g
BindingDB Entry DOI: 10.7270/Q2J67GSD
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.100n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50118528
PNG
(CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...)
Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1
Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)
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0.100n/an/an/an/an/an/an/an/a



Universita' degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)


J Med Chem 45: 4276-81 (2002)


Article DOI: 10.1021/jm020849l
BindingDB Entry DOI: 10.7270/Q20Z72MT
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50085668
PNG
((2S,3S,4R,5R)-5-[6-Amino-2-((1R,2R)-2-hydroxy-cycl...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@@H]3CCC[C@H]3O)nc12
Show InChI InChI=1S/C17H25N7O5/c1-2-19-15(28)12-10(26)11(27)16(29-12)24-6-20-9-13(18)22-17(23-14(9)24)21-7-4-3-5-8(7)25/h6-8,10-12,16,25-27H,2-5H2,1H3,(H,19,28)(H3,18,21,22,23)/t7-,8-,10+,11-,12+,16-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.


Bioorg Med Chem Lett 10: 403-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00017-2
BindingDB Entry DOI: 10.7270/Q2XK8G2K
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50229232
PNG
(CHEMBL610527)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=CC[C@@]35O)c1ccccc1
Show InChI InChI=1S/C26H27NO3/c28-20-9-8-18-14-21-26(29)11-10-19(17-4-2-1-3-5-17)24-25(26,22(18)23(20)30-24)12-13-27(21)15-16-6-7-16/h1-5,8-10,16,21,24,28-29H,6-7,11-15H2/t21-,24+,25+,26-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to opioid receptor kappa using [3H]-EK as radioligand in guinea pig brain membrane


J Med Chem 34: 1715-20 (1991)


Article DOI: 10.1021/jm00109a027
BindingDB Entry DOI: 10.7270/Q2T43TPG
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50265375
PNG
(CHEMBL496531 | N-[4-[4-(2,3-Dichlorophenyl)piperaz...)
Show SMILES Clc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc45)C3=O)CC2)c1Cl
Show InChI InChI=1S/C25H28Cl2N4O/c26-20-7-5-9-22(24(20)27)29-14-12-28(13-15-29)10-3-4-11-30-16-17-31-21-8-2-1-6-19(21)18-23(31)25(30)32/h1-2,5-9,18H,3-4,10-17H2
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0.105n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]7OH-DPAT from dopamine D3 receptor (unknown origin) expressed in Sf9 cells by scintillation spectrometry


J Med Chem 52: 151-69 (2009)


Article DOI: 10.1021/jm800689g
BindingDB Entry DOI: 10.7270/Q2J67GSD
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8977
PNG
(CHEMBL175949 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
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0.110n/an/an/an/an/an/an/an/a



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


J Med Chem 48: 1919-29 (2005)


Article DOI: 10.1021/jm049510k
BindingDB Entry DOI: 10.7270/Q27P8WMJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Cricetulus griseus (Chinese hamster) (Cricetulus b...)
BDBM136326
PNG
(US8859534, 12)
Show SMILES CNC(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
Show InChI InChI=1S/C21H24N4O2/c1-22-21(26)19-15-16-5-4-7-18(20(16)27-19)25-13-11-24(12-14-25)10-8-17-6-2-3-9-23-17/h2-7,9,15H,8,10-14H2,1H3,(H,22,26)
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US Patent
0.110n/an/an/an/an/an/a7.4n/a



Acturum Life Science AB

US Patent


Assay Description
Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal...


US Patent US8859534 (2014)


BindingDB Entry DOI: 10.7270/Q23R0RKV
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50118528
PNG
(CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...)
Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1
Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)
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Article
PubMed
0.110n/an/an/an/an/an/an/an/a



Universita' degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%


J Med Chem 45: 4276-81 (2002)


Article DOI: 10.1021/jm020849l
BindingDB Entry DOI: 10.7270/Q20Z72MT
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50013889
PNG
((5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,...)
Show SMILES CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
Show InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
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Article
0.120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]-LTB4 in guinea pig lung membranes


Bioorg Med Chem Lett 4: 2077-2082 (1994)


Article DOI: 10.1016/S0960-894X(01)80105-0
BindingDB Entry DOI: 10.7270/Q27D2V2X
More data for this
Ligand-Target Pair
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