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Compile Data Set for Download or QSAR

Found 9337 hits with Last Name = 'yu' and Initial = 'y'   
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
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-based assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0110 -62.5 0.570n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0200 -61.1 2.30n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium vivax (malaria parasite P. vivax))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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0.0300 -60.1 1.82E+3n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Antimicrob Agents Chemother 50: 3631-7 (2006)


Article DOI: 10.1128/AAC.00448-06
BindingDB Entry DOI: 10.7270/Q2N8781P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.0330 -59.2n/an/an/an/an/a7.422



Fujisawa Pharmaceutical Co., Ltd.



Assay Description
The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...


Bioorg Med Chem Lett 13: 1115-8 (2003)


Article DOI: 10.1016/S0960-894X(03)00026-X
BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0370 -59.5 18n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant SP21


(Plasmodium vivax (malaria parasite P. vivax))
BDBM18788
PNG
(6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
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0.0800n/a 1.52E+3n/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Antimicrob Agents Chemother 50: 3631-7 (2006)


Article DOI: 10.1128/AAC.00448-06
BindingDB Entry DOI: 10.7270/Q2N8781P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50399663
PNG
(CHEMBL2177697)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(c1)C#N
Show InChI InChI=1S/C27H28N4O4/c28-13-18-11-17(6-9-29-18)25(33)30-19-5-7-27(34)21-12-16-3-4-20(32)23-22(16)26(27,24(19)35-23)8-10-31(21)14-15-1-2-15/h3-4,6,9,11,15,19,21,24,32,34H,1-2,5,7-8,10,12,14H2,(H,30,33)/t19-,21-,24+,26+,27-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50004744
PNG
(CHEMBL2370453 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C115H162N28O40/c1-6-59(4)96(113(181)143-45-17-24-83(143)111(179)132-70(35-41-92(157)158)100(168)129-69(34-40-91(155)156)101(169)135-75(48-63-27-29-65(146)30-28-63)105(173)134-73(46-58(2)3)103(171)133-72(114(182)183)32-38-86(117)149)141-102(170)71(36-42-93(159)160)130-99(167)68(33-39-90(153)154)131-104(172)74(47-61-18-9-7-10-19-61)136-108(176)79(53-95(163)164)127-89(152)55-123-97(165)78(52-94(161)162)139-107(175)77(51-87(118)150)138-106(174)76(50-64-54-121-57-124-64)137-109(177)81(56-144)140-98(166)67(31-37-85(116)148)126-88(151)26-14-13-25-84(147)66(22-15-43-122-115(119)120)128-110(178)82-23-16-44-142(82)112(180)80(125-60(5)145)49-62-20-11-8-12-21-62/h7-12,18-21,27-30,54,57-59,66-83,96,144,146H,6,13-17,22-26,31-53,55-56H2,1-5H3,(H2,116,148)(H2,117,149)(H2,118,150)(H,121,124)(H,123,165)(H,125,145)(H,126,151)(H,127,152)(H,128,178)(H,129,168)(H,130,167)(H,131,172)(H,132,179)(H,133,171)(H,134,173)(H,135,169)(H,136,176)(H,137,177)(H,138,174)(H,139,175)(H,140,166)(H,141,170)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,182,183)(H4,119,120,122)/t59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,96-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


J Med Chem 35: 3331-41 (1992)


Article DOI: 10.1021/jm00096a004
BindingDB Entry DOI: 10.7270/Q2FX78D9
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071445
PNG
(CHEMBL310039 | N-[(R)-1-[(S)-2-Ethenesulfonylamino...)
Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccno1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)C=C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H35N5O6S/c1-5-47(44,45)39-33(41)30(20-27-21-36-29-9-7-6-8-28(27)29)38-34(42)31(40(4)35(43)26-17-22(2)16-23(3)18-26)19-24-10-12-25(13-11-24)32-14-15-37-46-32/h5-18,21,30-31,36H,1,19-20H2,2-4H3,(H,38,42)(H,39,41)/t30-,31+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352114
PNG
(CHEMBL1824509 | CHEMBL1852788)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Cl)c1
Show InChI InChI=1S/C26H28ClN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352115
PNG
(CHEMBL1824510 | CHEMBL1852385)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Br)c1
Show InChI InChI=1S/C26H28BrN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-norBNI from kappa opioid receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 5625-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.135
BindingDB Entry DOI: 10.7270/Q21J9B57
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50352115
PNG
(CHEMBL1824510 | CHEMBL1852385)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccnc(Br)c1
Show InChI InChI=1S/C26H28BrN3O4/c27-20-12-16(6-9-28-20)24(32)29-17-5-7-26(33)19-11-15-3-4-18(31)22-21(15)25(26,23(17)34-22)8-10-30(19)13-14-1-2-14/h3-4,6,9,12,14,17,19,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t17-,19-,23+,25+,26-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr


J Med Chem 55: 10118-29 (2012)


Article DOI: 10.1021/jm301247n
BindingDB Entry DOI: 10.7270/Q29P32SK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246934
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)penty...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.194n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-based assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.200 -55.4 80n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium vivax (malaria parasite P. vivax))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.210 -55.2 180n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Antimicrob Agents Chemother 50: 3631-7 (2006)


Article DOI: 10.1128/AAC.00448-06
BindingDB Entry DOI: 10.7270/Q2N8781P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EDNRB


(Homo sapiens (Human))
BDBM50071438
PNG
((S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]...)
Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccno1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C33H32N4O5/c1-20-14-21(2)16-24(15-20)32(39)37(3)29(17-22-8-10-23(11-9-22)30-12-13-35-42-30)31(38)36-28(33(40)41)18-25-19-34-27-7-5-4-6-26(25)27/h4-16,19,28-29,34H,17-18H2,1-3H3,(H,36,38)(H,40,41)/t28-,29+/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071423
PNG
(CHEMBL72924 | N-[(R)-1-[(S)-2-(2-Ethoxy-ethanesulf...)
Show SMILES CCOCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H41N5O7S/c1-5-48-16-17-50(46,47)41-35(43)32(22-29-23-38-31-9-7-6-8-30(29)31)40-36(44)33(42(4)37(45)28-19-24(2)18-25(3)20-28)21-26-10-12-27(13-11-26)34-14-15-39-49-34/h6-15,18-20,23,32-33,38H,5,16-17,21-22H2,1-4H3,(H,40,44)(H,41,43)/t32-,33+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071435
PNG
((S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]...)
Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccsc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C34H33N3O4S/c1-21-14-22(2)16-26(15-21)33(39)37(3)31(17-23-8-10-24(11-9-23)25-12-13-42-20-25)32(38)36-30(34(40)41)18-27-19-35-29-7-5-4-6-28(27)29/h4-16,19-20,30-31,35H,17-18H2,1-3H3,(H,36,38)(H,40,41)/t30-,31+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071437
PNG
(CHEMBL308102 | N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethy...)
Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccno1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)CC=C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H37N5O6S/c1-5-16-48(45,46)40-34(42)31(21-28-22-37-30-9-7-6-8-29(28)30)39-35(43)32(41(4)36(44)27-18-23(2)17-24(3)19-27)20-25-10-12-26(13-11-25)33-14-15-38-47-33/h5-15,17-19,22,31-32,37H,1,16,20-21H2,2-4H3,(H,39,43)(H,40,42)/t31-,32+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071420
PNG
(CHEMBL72348 | N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl...)
Show SMILES CCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H39N5O6S/c1-5-16-48(45,46)40-34(42)31(21-28-22-37-30-9-7-6-8-29(28)30)39-35(43)32(41(4)36(44)27-18-23(2)17-24(3)19-27)20-25-10-12-26(13-11-25)33-14-15-38-47-33/h6-15,17-19,22,31-32,37H,5,16,20-21H2,1-4H3,(H,39,43)(H,40,42)/t31-,32+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071436
PNG
(CHEMBL306950 | N-[(R)-1-[(S)-2-(Butane-1-sulfonyla...)
Show SMILES CCCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H41N5O6S/c1-5-6-17-49(46,47)41-35(43)32(22-29-23-38-31-10-8-7-9-30(29)31)40-36(44)33(42(4)37(45)28-19-24(2)18-25(3)20-28)21-26-11-13-27(14-12-26)34-15-16-39-48-34/h7-16,18-20,23,32-33,38H,5-6,17,21-22H2,1-4H3,(H,40,44)(H,41,43)/t32-,33+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM242266
PNG
(US9416129, 44)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(n1)C1CC1
Show InChI InChI=1S/C20H20ClN5O3S2/c1-20(10-31(27,28)26(2)19(22)24-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)17-23-18(29-25-17)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)/t20-/m0/s1
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US Patent
0.240 -55.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246934
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)penty...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.256n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM242250
PNG
(US9416129, 28)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1
Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
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0.280 -55.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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0.300 -54.4 37n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18790
PNG
(6-hexyl-5-phenylpyrimidine-2,4-diamine | CHEMBL416...)
Show SMILES CCCCCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138952
PNG
(1-(3-Chloro-phenyl)-6-heptyl-1,6-dihydro-[1,3,5]tr...)
Show SMILES CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
Show InChI InChI=1S/C16H24ClN5/c1-2-3-4-5-6-10-14-20-15(18)21-16(19)22(14)13-9-7-8-12(17)11-13/h7-9,11,14H,2-6,10H2,1H3,(H4,18,19,20,21)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18790
PNG
(6-hexyl-5-phenylpyrimidine-2,4-diamine | CHEMBL416...)
Show SMILES CCCCCCc1nc(N)nc(N)c1-c1ccccc1
Show InChI InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18778
PNG
(CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18781
PNG
(5-(4-bromophenyl)-6-ethylpyrimidine-2,4-diamine | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C12H13BrN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110753
PNG
(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C23H28N4O5/c1-5-31-18-9-14(8-16-12-26-23(25)27-22(16)24)6-7-17(18)32-13-15-10-19(28-2)21(30-4)20(11-15)29-3/h6-7,9-12H,5,8,13H2,1-4H3,(H4,24,25,26,27)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18784
PNG
(5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.300n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50110753
PNG
(5-(3-ethoxy-4-(3,4,5-trimethoxybenzyloxy)benzyl)py...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C23H28N4O5/c1-5-31-18-9-14(8-16-12-26-23(25)27-22(16)24)6-7-17(18)32-13-15-10-19(28-2)21(30-4)20(11-15)29-3/h6-7,9-12H,5,8,13H2,1-4H3,(H4,24,25,26,27)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50138945
PNG
(1-(3-Chloro-phenyl)-6-(4-phenoxy-phenyl)-1,6-dihyd...)
Show SMILES NC1=NC(N(C(N)=N1)c1cccc(Cl)c1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H18ClN5O/c22-15-5-4-6-16(13-15)27-19(25-20(23)26-21(27)24)14-9-11-18(12-10-14)28-17-7-2-1-3-8-17/h1-13,19H,(H4,23,24,25,26)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum


J Med Chem 47: 673-80 (2004)


Article DOI: 10.1021/jm030165t
BindingDB Entry DOI: 10.7270/Q2ST7P8J
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18778
PNG
(CHEMBL22405 | P16 | methyl 4-[2,6-diamino-5-(4-chl...)
Show SMILES COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H17ClN4O2/c1-22-12(21)4-2-3-11-13(14(17)20-15(18)19-11)9-5-7-10(16)8-6-9/h5-8H,2-4H2,1H3,(H4,17,18,19,20)
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0.300n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium vivax (malaria parasite P. vivax))
BDBM18784
PNG
(5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.310 -54.3 360n/an/an/an/a7.025



National Center for Genetic Engineering and Biotechnology at Thailand



Assay Description
Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...


Antimicrob Agents Chemother 50: 3631-7 (2006)


Article DOI: 10.1128/AAC.00448-06
BindingDB Entry DOI: 10.7270/Q2N8781P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Beta-secretase 2


(Homo sapiens (Human))
BDBM242231
PNG
(US9416129, 9)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cncc(c1)-c1ncco1
Show InChI InChI=1S/C17H16ClN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/m0/s1
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0.310 -55.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.330n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071421
PNG
(CHEMBL310920 | N-[(R)-1-[(S)-2-Benzenesulfonylamin...)
Show SMILES CN([C@H](Cc1ccc(cc1)-c1ccno1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)c1ccccc1)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)39(47)44(3)35(22-27-13-15-28(16-14-27)36-17-18-41-50-36)38(46)42-34(23-30-24-40-33-12-8-7-11-32(30)33)37(45)43-51(48,49)31-9-5-4-6-10-31/h4-21,24,34-35,40H,22-23H2,1-3H3,(H,42,46)(H,43,45)/t34-,35+/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM242269
PNG
(US9416129, 47)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncon1
Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-26-22-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1
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0.340 -54.9n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM242263
PNG
(US9416129, 41)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(C)n1
Show InChI InChI=1S/C18H18ClN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22)/t18-/m0/s1
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0.350 -54.9n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM242226
PNG
(US9416129, 4)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1cc[nH]n1
Show InChI InChI=1S/C18H18FN5O2S2/c1-18(10-28(25,26)24(2)17(20)22-18)16-13(19)9-15(27-16)12-5-3-4-11(8-12)14-6-7-21-23-14/h3-9H,10H2,1-2H3,(H2,20,22)(H,21,23)/t18-/m0/s1
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0.350 -54.9n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246935
PNG
((S)-2-(3-((S)-1-carboxy-5-(3-iodonicotinamido)pent...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H23IN4O8/c19-11-7-10(8-20-9-11)15(26)21-6-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)4-5-14(24)25/h7-9,12-13H,1-6H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1
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0.351n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50004739
PNG
(CHEMBL2370455 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C113H158N28O40/c1-6-57(4)94(111(179)141-43-15-22-81(141)109(177)130-68(31-39-90(155)156)98(166)127-67(30-38-89(153)154)99(167)133-73(46-61-23-25-63(144)26-24-61)103(171)132-71(44-56(2)3)101(169)131-70(112(180)181)28-35-84(115)147)139-100(168)69(32-40-91(157)158)128-97(165)66(29-37-88(151)152)129-102(170)72(45-59-16-9-7-10-17-59)134-106(174)77(51-93(161)162)125-87(150)53-121-95(163)76(50-92(159)160)137-105(173)75(49-85(116)148)136-104(172)74(48-62-52-119-55-122-62)135-107(175)79(54-142)138-96(164)65(27-34-83(114)146)124-86(149)36-33-82(145)64(20-13-41-120-113(117)118)126-108(176)80-21-14-42-140(80)110(178)78(123-58(5)143)47-60-18-11-8-12-19-60/h7-12,16-19,23-26,52,55-57,64-81,94,142,144H,6,13-15,20-22,27-51,53-54H2,1-5H3,(H2,114,146)(H2,115,147)(H2,116,148)(H,119,122)(H,121,163)(H,123,143)(H,124,149)(H,125,150)(H,126,176)(H,127,166)(H,128,165)(H,129,170)(H,130,177)(H,131,169)(H,132,171)(H,133,167)(H,134,174)(H,135,175)(H,136,172)(H,137,173)(H,138,164)(H,139,168)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,180,181)(H4,117,118,120)/t57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,94-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


J Med Chem 35: 3331-41 (1992)


Article DOI: 10.1021/jm00096a004
BindingDB Entry DOI: 10.7270/Q2FX78D9
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50071439
PNG
(CHEMBL73000 | N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl...)
Show SMILES CC(C)S(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(cc1)-c1ccno1)N(C)C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H39N5O6S/c1-22(2)48(45,46)40-34(42)31(20-28-21-37-30-9-7-6-8-29(28)30)39-35(43)32(41(5)36(44)27-17-23(3)16-24(4)18-27)19-25-10-12-26(13-11-25)33-14-15-38-47-33/h6-18,21-22,31-32,37H,19-20H2,1-5H3,(H,39,43)(H,40,42)/t31-,32+/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Takarazuka Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Endothelin B receptor


Bioorg Med Chem Lett 8: 2241-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00387-4
BindingDB Entry DOI: 10.7270/Q2BC3XQ7
More data for this
Ligand-Target Pair
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