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Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'hu' and Initial = 'mk'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103072
PNG
(1-Benzyl-2-piperazin-1-yl-1H-benzoimidazole | CHEM...)
Show SMILES C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
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0.360n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103070
PNG
(1-(4-Methoxy-benzyl)-2-piperazin-1-yl-1H-benzoimid...)
Show SMILES COc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C19H22N4O/c1-24-16-8-6-15(7-9-16)14-23-18-5-3-2-4-17(18)21-19(23)22-12-10-20-11-13-22/h2-9,20H,10-14H2,1H3
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0.420n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103076
PNG
(1-Naphthalen-2-ylmethyl-2-piperazin-1-yl-1H-benzoi...)
Show SMILES C(c1ccc2ccccc2c1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C22H22N4/c1-2-6-19-15-17(9-10-18(19)5-1)16-26-21-8-4-3-7-20(21)24-22(26)25-13-11-23-12-14-25/h1-10,15,23H,11-14,16H2
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1.40n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103075
PNG
(1-(4-Methyl-benzyl)-2-piperazin-1-yl-1H-benzoimida...)
Show SMILES Cc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C19H22N4/c1-15-6-8-16(9-7-15)14-23-18-5-3-2-4-17(18)21-19(23)22-12-10-20-11-13-22/h2-9,20H,10-14H2,1H3
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1.70n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
FK506-binding protein 1B


(Homo sapiens (Human))
BDBM50029191
PNG
(15-Benzyl-30-ethyl-12-hydroxymethyl-33-(1-hydroxy-...)
Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)[C@@H](O)[C@H](CC(C)C)N(C)[C@@H](O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N[C@@H](O)[C@@H](CC(C)C)N(C)C(=O)C(N[C@@H](O)[C@H](CC(C)C)N(C)[C@@H](O)CN(C)[C@@H]1O)C(C)C
Show InChI InChI=1S/C62H123N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-52,54-55,58-60,63,66,74-75,77-78,81-83H,26,28-33H2,1-24H3,(H,64,76)(H,65,79)/b27-25+/t40?,41-,42+,43?,44-,45+,46-,47-,48-,49?,50+,51?,52?,54-,55-,58+,59-,60-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).


J Med Chem 38: 4164-70 (1995)


Article DOI: 10.1021/jm00021a005
BindingDB Entry DOI: 10.7270/Q2X34WGK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103069
PNG
(1-(4-Fluoro-benzyl)-2-piperazin-1-yl-1H-benzoimida...)
Show SMILES Fc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C18H19FN4/c19-15-7-5-14(6-8-15)13-23-17-4-2-1-3-16(17)21-18(23)22-11-9-20-10-12-22/h1-8,20H,9-13H2
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5.20n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
FK506-binding protein 1B


(Homo sapiens (Human))
BDBM50029190
PNG
(15-Benzyl-30-ethyl-33-(1-hydroxy-2-methyl-hex-4-en...)
Show SMILES CC[C@@H]1NC(=O)[C@H](C(O)C(C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show InChI InChI=1S/C69H117N11O12/c1-25-27-31-45(15)58(81)57-62(85)71-49(26-2)65(88)74(18)47(17)64(87)75(19)52(35-40(5)6)61(84)73-55(43(11)12)68(91)76(20)51(34-39(3)4)60(83)72-50(38-48-32-29-28-30-33-48)59(82)70-46(16)63(86)77(21)53(36-41(7)8)66(89)78(22)54(37-42(9)10)67(90)79(23)56(44(13)14)69(92)80(57)24/h25,27-30,32-33,39-47,49-58,81H,26,31,34-38H2,1-24H3,(H,70,82)(H,71,85)(H,72,83)(H,73,84)/b27-25+/t45?,46-,47-,49+,50-,51-,52+,53-,54+,55+,56-,57+,58?/m1/s1
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6n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).


J Med Chem 38: 4164-70 (1995)


Article DOI: 10.1021/jm00021a005
BindingDB Entry DOI: 10.7270/Q2X34WGK
More data for this
Ligand-Target Pair
FK506-binding protein 1B


(Homo sapiens (Human))
BDBM50029192
PNG
(15-Benzyl-30-ethyl-12-hydroxymethyl-33-(1-hydroxy-...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C68H115N11O13/c1-23-25-29-45(15)58(82)57-62(86)69-47(24-2)63(87)73(16)37-54(81)74(17)50(32-39(3)4)61(85)72-55(43(11)12)67(91)75(18)51(33-40(5)6)60(84)70-48(36-46-30-27-26-28-31-46)59(83)71-49(38-80)64(88)76(19)52(34-41(7)8)65(89)77(20)53(35-42(9)10)66(90)78(21)56(44(13)14)68(92)79(57)22/h23,25-28,30-31,39-45,47-53,55-58,80,82H,24,29,32-38H2,1-22H3,(H,69,86)(H,70,84)(H,71,83)(H,72,85)/b25-23+/t45?,47-,48+,49-,50-,51+,52+,53-,55-,56+,57-,58+/m0/s1
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6n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).


J Med Chem 38: 4164-70 (1995)


Article DOI: 10.1021/jm00021a005
BindingDB Entry DOI: 10.7270/Q2X34WGK
More data for this
Ligand-Target Pair
FK506-binding protein 1B


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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6n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).


J Med Chem 38: 4164-70 (1995)


Article DOI: 10.1021/jm00021a005
BindingDB Entry DOI: 10.7270/Q2X34WGK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103073
PNG
(1-Phenethyl-2-piperazin-1-yl-1H-benzoimidazole | C...)
Show SMILES C(Cn1c(nc2ccccc12)N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C19H22N4/c1-2-6-16(7-3-1)10-13-23-18-9-5-4-8-17(18)21-19(23)22-14-11-20-12-15-22/h1-9,20H,10-15H2
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7.40n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103071
PNG
(1-(3-Phenyl-propyl)-2-piperazin-1-yl-1H-benzoimida...)
Show SMILES C(Cc1ccccc1)Cn1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C20H24N4/c1-2-7-17(8-3-1)9-6-14-24-19-11-5-4-10-18(19)22-20(24)23-15-12-21-13-16-23/h1-5,7-8,10-11,21H,6,9,12-16H2
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8n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50103077
PNG
(2-Piperazin-1-yl-1H-benzoimidazole | CHEMBL292066)
Show SMILES C1CN(CCN1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H14N4/c1-2-4-10-9(3-1)13-11(14-10)15-7-5-12-6-8-15/h1-4,12H,5-8H2,(H,13,14)
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19n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor


Bioorg Med Chem Lett 11: 2133-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00417-6
BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50053608
PNG
(1N-amino(immino)methyl-3-chloroaniline | CHEMBL138...)
Show SMILES NC(N)=Nc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClN3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4H,(H4,9,10,11)
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32n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin) expressed in mouse/rat NG108-15 cells after 30 mins by by liquid scintillation count...


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
FK506-binding protein 1B


(Homo sapiens (Human))
BDBM50029194
PNG
(15-Benzyl-30-ethyl-33-(1-hydroxy-2-methyl-hex-4-en...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C68H115N11O12/c1-24-26-30-45(15)58(81)57-62(85)70-48(25-2)64(87)73(17)38-54(80)74(18)50(33-39(3)4)61(84)72-55(43(11)12)67(90)75(19)51(34-40(5)6)60(83)71-49(37-47-31-28-27-29-32-47)59(82)69-46(16)63(86)76(20)52(35-41(7)8)65(88)77(21)53(36-42(9)10)66(89)78(22)56(44(13)14)68(91)79(57)23/h24,26-29,31-32,39-46,48-53,55-58,81H,25,30,33-38H2,1-23H3,(H,69,82)(H,70,85)(H,71,83)(H,72,84)/b26-24+/t45?,46-,48+,49-,50+,51-,52-,53+,55+,56-,57+,58-/m1/s1
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33n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).


J Med Chem 38: 4164-70 (1995)


Article DOI: 10.1021/jm00021a005
BindingDB Entry DOI: 10.7270/Q2X34WGK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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34n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin) expressed in mouse/rat NG108-15 cells after 30 mins by by liquid scintillation count...


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50324701
PNG
(CHEMBL1221472 | Exiguamine A)
Show SMILES CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O
Show InChI InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1
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41n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant indoleamine-2,3-dioxygenase


Nat Chem Biol 4: 535-7 (2008)


Article DOI: 10.1038/nchembio.107
BindingDB Entry DOI: 10.7270/Q2P55NR5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21975
PNG
((4S)-16'-(2-aminoethyl)-9'-hydroxy-1,3,6',6'-tetra...)
Show SMILES CN1C(=O)N(C)[C@@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O
Show InChI InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m0/s1
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41 -43.9n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50324700
PNG
(CHEMBL1221412 | Exiguamine B)
Show SMILES CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O
Show InChI InChI=1S/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1
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80n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant indoleamine-2,3-dioxygenase


Nat Chem Biol 4: 535-7 (2008)


Article DOI: 10.1038/nchembio.107
BindingDB Entry DOI: 10.7270/Q2P55NR5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50324699
PNG
(CHEMBL1221473 | Seco-exiguamine)
Show SMILES CN(C)CCc1ccc(O)c(O)c1C1=C(c2c(O)n(C)c(=O)n2C)C(=O)c2c(CCN)c[nH]c2C1=O
Show InChI InChI=1S/C25H29N5O6/c1-28(2)10-8-12-5-6-14(31)21(32)15(12)17-18(20-24(35)30(4)25(36)29(20)3)22(33)16-13(7-9-26)11-27-19(16)23(17)34/h5-6,11,27,31-32,35H,7-10,26H2,1-4H3
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80n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant indoleamine-2,3-dioxygenase


Nat Chem Biol 4: 535-7 (2008)


Article DOI: 10.1038/nchembio.107
BindingDB Entry DOI: 10.7270/Q2P55NR5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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80n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in African green monkey COS cells after 90 mins by scintillation counting analysis


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21979
PNG
(4,7-dihydro-1H-indole-4,7-dione | Indolequinone, 1...)
Show SMILES O=C1C=CC(=O)c2[nH]ccc12
Show InChI InChI=1S/C8H5NO2/c10-6-1-2-7(11)8-5(6)3-4-9-8/h1-4,9H
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190 -39.9n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21982
PNG
(3-(2-aminoethyl)-5-(3-methyl-2,5-dioxo-1-propylimi...)
Show SMILES CCCn1c(O)c(C2=CC(=O)c3[nH]cc(CCN)c3C2=O)n(C)c1=O
Show InChI InChI=1S/C17H20N4O4/c1-3-6-21-16(24)14(20(2)17(21)25)10-7-11(22)13-12(15(10)23)9(4-5-18)8-19-13/h7-8,19,24H,3-6,18H2,1-2H3
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200 -39.8n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21981
PNG
(Tryptamine quinone, 21 | methyl 4-[3-(2-{[(benzylo...)
Show SMILES CCCN1C(=O)N(C)C(C(=O)OC)(C1=O)C1=CC(=O)c2[nH]cc(CCNC(=O)OCc3ccccc3)c2C1=O
Show InChI InChI=1S/C27H28N4O8/c1-4-12-31-23(34)27(24(35)38-3,30(2)26(31)37)18-13-19(32)21-20(22(18)33)17(14-29-21)10-11-28-25(36)39-15-16-8-6-5-7-9-16/h5-9,13-14,29H,4,10-12,15H2,1-3H3,(H,28,36)
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260 -39.1n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21984
PNG
(Tryptamine quinone, 25 | methyl 4-{4,7-dioxo-3-[2-...)
Show SMILES CCCN1C(=O)N(C)C(C(=O)OC)(C1=O)C1=CC(=O)c2[nH]cc(CCNC(=O)CCc3ccccc3)c2C1=O
Show InChI InChI=1S/C28H30N4O7/c1-4-14-32-25(36)28(26(37)39-3,31(2)27(32)38)19-15-20(33)23-22(24(19)35)18(16-30-23)12-13-29-21(34)11-10-17-8-6-5-7-9-17/h5-9,15-16,30H,4,10-14H2,1-3H3,(H,29,34)
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260 -39.1n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21980
PNG
(Indolequinone, 20 | methyl 4-(4,7-dioxo-4,7-dihydr...)
Show SMILES CCCN1C(=O)N(C)C(C(=O)OC)(C1=O)C1=CC(=O)c2[nH]ccc2C1=O
Show InChI InChI=1S/C17H17N3O6/c1-4-7-20-14(23)17(15(24)26-3,19(2)16(20)25)10-8-11(21)12-9(13(10)22)5-6-18-12/h5-6,8,18H,4,7H2,1-3H3
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420 -37.9n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21976
PNG
(Tryptamine quinone, 9 | benzyl N-[2-(4,7-dioxo-4,7...)
Show SMILES O=C(NCCc1c[nH]c2c1C(=O)C=CC2=O)OCc1ccccc1
Show InChI InChI=1S/C18H16N2O4/c21-14-6-7-15(22)17-16(14)13(10-20-17)8-9-19-18(23)24-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,23)
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1.49E+3 -34.6n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50115644
PNG
((+/-)-12-Methyl-1,2,3,4,9,13b-hexahydro-2,4a,5-tri...)
Show SMILES CN1CCN2C(C1)c1ccccc1Cc1cccnc21
Show InChI InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
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2.90E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human 5-HT3A receptor expressed in HEK293 cells by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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6.15E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Pentazocine from guinea pig sigma1 receptor after 90 mins by scintillation counting analysis


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha2/beta4


(Homo sapiens (Human))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha2beta4 nAChR transfected in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha4beta2 nAChR transfected in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [[3H]N-methylspiperone from human recombinant dopamine D2 receptor expressed in human fibroblasts after 90 mins by scintillation coun...


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor expressed in HEK cells after 90 mins by scintillation counting analysis


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha2/beta2


(Homo sapiens (Human))
BDBM50441458
PNG
(CHEMBL2436555)
Show SMILES NC1=NCc2cc(Cl)ccc2N1
Show InChI InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha2beta2 nAChR transfected in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 23: 5945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.072
BindingDB Entry DOI: 10.7270/Q2ZK5J31
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21977
PNG
(Tryptamine quinone, 13 | benzyl N-{2-[5-(1,3-dioxo...)
Show SMILES O=C(NCCc1c[nH]c2c1C(=O)C(=CC2=O)C1(C(=O)c2ccccc2C1=O)c1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C33H24N2O6/c36-26-17-25(33(22-11-5-2-6-12-22)30(38)23-13-7-8-14-24(23)31(33)39)29(37)27-21(18-35-28(26)27)15-16-34-32(40)41-19-20-9-3-1-4-10-20/h1-14,17-18,35H,15-16,19H2,(H,34,40)
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1.09E+4 -29.5n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM21973
PNG
(1-Methyltryptophan, 1 | 2-amino-3-(1-methyl-1H-ind...)
Show SMILES Cn1cc(CC(N)C(O)=O)c2ccccc12
Show InChI InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)
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6.20E+4 -25.0n/an/an/an/an/a6.537



University of British Columbia



Assay Description
The ability of the compounds prepared in this study to inhibit purified recombinant human IDO was evaluated with a steady state spectrophotometric as...


J Med Chem 51: 2634-7 (2008)


Article DOI: 10.1021/jm800143h
BindingDB Entry DOI: 10.7270/Q2MK6B65
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9054
PNG
(6-chloro-N-{7-[(6-chloro-1,2,3,4-tetrahydroacridin...)
Show SMILES Clc1ccc2c(NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C33H38Cl2N4/c34-22-14-16-26-30(20-22)38-28-12-6-4-10-24(28)32(26)36-18-8-2-1-3-9-19-37-33-25-11-5-7-13-29(25)39-31-21-23(35)15-17-27(31)33/h14-17,20-21H,1-13,18-19H2,(H,36,38)(H,37,39)
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n/an/a 0.0700n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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n/an/a 0.200n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50354719
PNG
(CHEMBL1834391)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C76H109N21O18/c1-4-5-18-51(89-73(113)59(40-99)95-71(111)55(91-65(105)49(78)39-98)33-44-23-25-47(100)26-24-44)67(107)90-53(27-28-62(102)103)69(109)94-58(35-46-37-82-41-86-46)72(112)92-56(32-43-15-7-6-8-16-43)70(110)88-52(21-13-30-83-76(80)81)68(108)93-57(34-45-36-84-50-19-10-9-17-48(45)50)66(106)85-38-61(101)87-54(20-11-12-29-77)75(115)97-31-14-22-60(97)74(114)96-63(42(2)3)64(79)104/h6-10,15-17,19,23-26,36-37,41-42,49,51-60,63,84,98-100H,4-5,11-14,18,20-22,27-35,38-40,77-78H2,1-3H3,(H2,79,104)(H,82,86)(H,85,106)(H,87,101)(H,88,110)(H,89,113)(H,90,107)(H,91,105)(H,92,112)(H,93,108)(H,94,109)(H,95,111)(H,96,114)(H,102,103)(H4,80,81,83)/t49-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,63-/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting


Bioorg Med Chem Lett 21: 5757-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.017
BindingDB Entry DOI: 10.7270/Q2H132DZ
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50354718
PNG
(CHEMBL1834392)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C82H120N24O18/c1-4-5-22-56(97-79(122)65(46-108)103-76(119)61(39-50-27-29-53(109)30-28-50)100-78(121)64(45-107)89-34-15-6-7-16-36-94-105-87)72(115)98-58(31-32-68(111)112)74(117)102-63(41-52-43-88-47-93-52)77(120)99-60(38-49-19-9-8-10-20-49)75(118)96-57(25-17-35-90-82(85)86)73(116)101-62(40-51-42-91-55-23-12-11-21-54(51)55)71(114)92-44-67(110)95-59(24-13-14-33-83)81(124)106-37-18-26-66(106)80(123)104-69(48(2)3)70(84)113/h8-12,19-21,23,27-30,42-43,47-48,56-66,69,89,91,107-109H,4-7,13-18,22,24-26,31-41,44-46,83H2,1-3H3,(H2,84,113)(H,88,93)(H,92,114)(H,95,110)(H,96,118)(H,97,122)(H,98,115)(H,99,120)(H,100,121)(H,101,116)(H,102,117)(H,103,119)(H,104,123)(H,111,112)(H4,85,86,90)/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,69-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting


Bioorg Med Chem Lett 21: 5757-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.017
BindingDB Entry DOI: 10.7270/Q2H132DZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9055
PNG
(6-chloro-N-{8-[(6-chloro-1,2,3,4-tetrahydroacridin...)
Show SMILES Clc1ccc2c(NCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C34H40Cl2N4/c35-23-15-17-27-31(21-23)39-29-13-7-5-11-25(29)33(27)37-19-9-3-1-2-4-10-20-38-34-26-12-6-8-14-30(26)40-32-22-24(36)16-18-28(32)34/h15-18,21-22H,1-14,19-20H2,(H,37,39)(H,38,40)
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n/an/a 0.300n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50354717
PNG
(CHEMBL1834393)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C92H135N25O25/c1-4-5-18-62(105-89(140)71(52-119)111-86(137)67(41-56-23-25-59(120)26-24-56)108-88(139)70(51-118)103-74(122)47-113-32-34-114(48-76(125)126)36-38-116(50-78(129)130)39-37-115(35-33-113)49-77(127)128)82(133)106-64(27-28-75(123)124)84(135)110-69(43-58-45-97-53-101-58)87(138)107-66(40-55-15-7-6-8-16-55)85(136)104-63(21-13-30-98-92(95)96)83(134)109-68(42-57-44-99-61-19-10-9-17-60(57)61)81(132)100-46-73(121)102-65(20-11-12-29-93)91(142)117-31-14-22-72(117)90(141)112-79(54(2)3)80(94)131/h6-10,15-17,19,23-26,44-45,53-54,62-72,79,99,118-120H,4-5,11-14,18,20-22,27-43,46-52,93H2,1-3H3,(H2,94,131)(H,97,101)(H,100,132)(H,102,121)(H,103,122)(H,104,136)(H,105,140)(H,106,133)(H,107,138)(H,108,139)(H,109,134)(H,110,135)(H,111,137)(H,112,141)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H4,95,96,98)/t62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,79-/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting


Bioorg Med Chem Lett 21: 5757-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.017
BindingDB Entry DOI: 10.7270/Q2H132DZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9051
PNG
(6-fluoro-N-{7-[(6-fluoro-1,2,3,4-tetrahydroacridin...)
Show SMILES Fc1ccc2c(NCCCCCCCNc3c4CCCCc4nc4cc(F)ccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C33H38F2N4/c34-22-14-16-26-30(20-22)38-28-12-6-4-10-24(28)32(26)36-18-8-2-1-3-9-19-37-33-25-11-5-7-13-29(25)39-31-21-23(35)15-17-27(31)33/h14-17,20-21H,1-13,18-19H2,(H,36,38)(H,37,39)
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n/an/a 0.600n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9053
PNG
(6-chloro-N-{6-[(6-chloro-1,2,3,4-tetrahydroacridin...)
Show SMILES Clc1ccc2c(NCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C32H36Cl2N4/c33-21-13-15-25-29(19-21)37-27-11-5-3-9-23(27)31(25)35-17-7-1-2-8-18-36-32-24-10-4-6-12-28(24)38-30-20-22(34)14-16-26(30)32/h13-16,19-20H,1-12,17-18H2,(H,35,37)(H,36,38)
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n/an/a 0.600n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9052
PNG
(6-fluoro-N-{8-[(6-fluoro-1,2,3,4-tetrahydroacridin...)
Show SMILES Fc1ccc2c(NCCCCCCCCNc3c4CCCCc4nc4cc(F)ccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C34H40F2N4/c35-23-15-17-27-31(21-23)39-29-13-7-5-11-25(29)33(27)37-19-9-3-1-2-4-10-20-38-34-26-12-6-8-14-30(26)40-32-22-24(36)16-18-28(32)34/h15-18,21-22H,1-14,19-20H2,(H,37,39)(H,38,40)
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n/an/a 0.700n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50354716
PNG
(CHEMBL1834394)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCn1nnc2c1CCCCCC2(F)C(=O)NCCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C111H167FN30O26/c1-4-5-27-77(127-106(165)86(67-144)133-103(162)82(56-71-33-35-74(145)36-34-71)130-105(164)85(66-143)118-41-18-6-7-21-46-142-87-31-12-9-16-39-111(112,96(87)135-136-142)109(168)120-43-20-19-42-119-90(147)62-137-47-49-138(63-92(150)151)51-53-140(65-94(154)155)54-52-139(50-48-137)64-93(152)153)99(158)128-79(37-38-91(148)149)101(160)132-84(58-73-60-117-68-124-73)104(163)129-81(55-70-24-10-8-11-25-70)102(161)126-78(30-22-44-121-110(115)116)100(159)131-83(57-72-59-122-76-28-14-13-26-75(72)76)98(157)123-61-89(146)125-80(29-15-17-40-113)108(167)141-45-23-32-88(141)107(166)134-95(69(2)3)97(114)156/h8,10-11,13-14,24-26,28,33-36,59-60,68-69,77-86,88,95,118,122,143-145H,4-7,9,12,15-23,27,29-32,37-58,61-67,113H2,1-3H3,(H2,114,156)(H,117,124)(H,119,147)(H,120,168)(H,123,157)(H,125,146)(H,126,161)(H,127,165)(H,128,158)(H,129,163)(H,130,164)(H,131,159)(H,132,160)(H,133,162)(H,134,166)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H4,115,116,121)/t77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,88-,95-,111?/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting


Bioorg Med Chem Lett 21: 5757-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.017
BindingDB Entry DOI: 10.7270/Q2H132DZ
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50354715
PNG
(CHEMBL1834395)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NCCCCCCn1nnc2c1CCCCCC2(F)C(=O)NCCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C107H160FN29O24/c1-4-5-27-74(123-102(158)83(64-139)129-99(155)79(54-68-33-35-71(140)36-34-68)126-101(157)82(63-138)114-41-18-6-7-21-46-137-84-31-12-9-16-39-107(108,92(84)131-132-137)105(161)116-43-20-19-42-115-87(142)60-133-47-49-134(61-89(145)146)51-52-135(50-48-133)62-90(147)148)95(151)124-76(37-38-88(143)144)97(153)128-81(56-70-58-113-65-120-70)100(156)125-78(53-67-24-10-8-11-25-67)98(154)122-75(30-22-44-117-106(111)112)96(152)127-80(55-69-57-118-73-28-14-13-26-72(69)73)94(150)119-59-86(141)121-77(29-15-17-40-109)104(160)136-45-23-32-85(136)103(159)130-91(66(2)3)93(110)149/h8,10-11,13-14,24-26,28,33-36,57-58,65-66,74-83,85,91,114,118,138-140H,4-7,9,12,15-23,27,29-32,37-56,59-64,109H2,1-3H3,(H2,110,149)(H,113,120)(H,115,142)(H,116,161)(H,119,150)(H,121,141)(H,122,154)(H,123,158)(H,124,151)(H,125,156)(H,126,157)(H,127,152)(H,128,153)(H,129,155)(H,130,159)(H,143,144)(H,145,146)(H,147,148)(H4,111,112,117)/t74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,85-,91-,107?/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]-[Nle4-D-Phe7]-alpha-MSH from MC1R in mouse B16-F10 cells after 1.5 hrs by gamma counting


Bioorg Med Chem Lett 21: 5757-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.017
BindingDB Entry DOI: 10.7270/Q2H132DZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9050
PNG
(6-fluoro-N-{6-[(6-fluoro-1,2,3,4-tetrahydroacridin...)
Show SMILES Fc1ccc2c(NCCCCCCNc3c4CCCCc4nc4cc(F)ccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C32H36F2N4/c33-21-13-15-25-29(19-21)37-27-11-5-3-9-23(27)31(25)35-17-7-1-2-8-18-36-32-24-10-4-6-12-28(24)38-30-20-22(34)14-16-26(30)32/h13-16,19-20H,1-12,17-18H2,(H,35,37)(H,36,38)
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n/an/a 0.900n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9057
PNG
(Homodimeric Tacrine Analog 3k | N,N-Bis-(1,2,3,4-t...)
Show SMILES C(CCCNc1c2CCCCc2nc2ncccc12)CCCNc1c2CCCCc2nc2ncccc12
Show InChI InChI=1S/C31H38N6/c1(2-8-18-32-28-22-12-4-6-16-26(22)36-30-24(28)14-10-20-34-30)3-9-19-33-29-23-13-5-7-17-27(23)37-31-25(29)15-11-21-35-31/h10-11,14-15,20-21H,1-9,12-13,16-19H2,(H,32,34,36)(H,33,35,37)
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n/an/a 1.30n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9047
PNG
(Bis-THA inhibitor 5 | CHEMBL73800 | Hexylene-Linke...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H38N4/c1(11-21-33-31-23-13-3-7-17-27(23)35-28-18-8-4-14-24(28)31)2-12-22-34-32-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)32/h3,5,7,9,13,15,17,19H,1-2,4,6,8,10-12,14,16,18,20-22H2,(H,33,35)(H,34,36)
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Article
PubMed
n/an/a 1.40n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9061
PNG
(Homodimeric Tacrine Analog 4c | N,N-Bis-(2,3,4,5-t...)
Show SMILES C(CCCCNc1c2CCCCCc2nc2ccccc12)CCCNc1c2CCCCCc2nc2ccccc12
Show InChI InChI=1S/C36H46N4/c1(3-15-25-37-35-27-17-7-5-9-21-31(27)39-33-23-13-11-19-29(33)35)2-4-16-26-38-36-28-18-8-6-10-22-32(28)40-34-24-14-12-20-30(34)36/h11-14,19-20,23-24H,1-10,15-18,21-22,25-26H2,(H,37,39)(H,38,40)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60n/an/an/an/a7.437



National Defense Medical Center



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 45: 2277-82 (2002)


Article DOI: 10.1021/jm010308g
BindingDB Entry DOI: 10.7270/Q2KW5D89
More data for this
Ligand-Target Pair
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