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Compile Data Set for Download or QSAR

Found 3242 hits with Last Name = 'chowdhury' and Initial = 's'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50220541
PNG
(CHEMBL392158 | Fallypride | N-(((S)-1-allylpyrroli...)
Show SMILES COc1cc(CCCF)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1
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0.0970n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015491
PNG
(CHEMBL3265329)
Show SMILES FCCCc1cccc(c1)C(=O)NC[C@@H]1CCCN1CC=C |r|
Show InChI InChI=1S/C18H25FN2O/c1-2-11-21-12-5-9-17(21)14-20-18(22)16-8-3-6-15(13-16)7-4-10-19/h2-3,6,8,13,17H,1,4-5,7,9-12,14H2,(H,20,22)/t17-/m0/s1
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0.630n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.850n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015511
PNG
(CHEMBL3265049)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C82H122N18O20S/c1-7-28-98-29-13-17-58(98)49-89-74(106)60-41-55(43-66(115-5)72(60)116-6)16-15-40-121-67-46-70(104)100(80(67)112)30-11-9-10-20-68(102)87-27-33-118-35-37-120-39-38-119-36-34-117-32-25-69(103)93-62(44-56-47-85-50-90-56)76(108)92-53(4)73(105)97-71(52(3)8-2)78(110)95-63(42-54-21-23-59(101)24-22-54)79(111)99-31-14-19-65(99)77(109)94-61(18-12-26-88-82(83)84)75(107)96-64(81(113)114)45-57-48-86-51-91-57/h7,21-24,41,43,47-48,50-53,58,61-65,67,71,101H,1,8-20,25-40,42,44-46,49H2,2-6H3,(H,85,90)(H,86,91)(H,87,102)(H,89,106)(H,92,108)(H,93,103)(H,94,109)(H,95,110)(H,96,107)(H,97,105)(H,113,114)(H4,83,84,88)/t52-,53-,58-,61-,62-,63-,64-,65-,67?,71-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081905
PNG
(5-(3-Butoxy-benzyl)-pyrimidine-2,4-diamine | CHEMB...)
Show SMILES CCCCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C15H20N4O/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-18-15(17)19-14(12)16/h4-6,9-10H,2-3,7-8H2,1H3,(H4,16,17,18,19)
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3.60n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015527
PNG
(CHEMBL3265321)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)O\N=C\c1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C104H156FN21O23SSi/c1-13-42-124-43-21-25-74(124)64-113-92(132)77-55-71(57-84(143-11)90(77)144-12)24-23-54-150-85-60-88(130)126(99(85)139)44-19-15-16-29-86(128)110-41-47-146-49-51-148-53-52-147-50-48-145-46-38-87(129)118-78(26-17-18-39-112-102(142)149-116-61-70-32-36-76(37-33-70)151(105,103(5,6)7)104(8,9)10)93(133)120-80(58-72-62-108-65-114-72)95(135)117-68(4)91(131)123-89(67(3)14-2)97(137)121-81(56-69-30-34-75(127)35-31-69)98(138)125-45-22-28-83(125)96(136)119-79(27-20-40-111-101(106)107)94(134)122-82(100(140)141)59-73-63-109-66-115-73/h13,30-37,55,57,61-63,65-68,74,78-83,85,89,127H,1,14-29,38-54,56,58-60,64H2,2-12H3,(H,108,114)(H,109,115)(H,110,128)(H,112,142)(H,113,132)(H,117,135)(H,118,129)(H,119,136)(H,120,133)(H,121,137)(H,122,134)(H,123,131)(H,140,141)(H4,106,107,111)/b116-61+/t67-,68-,74-,78-,79-,80-,81-,82-,83-,85?,89-/m0/s1
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6n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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6.10n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081918
PNG
(5-(4-Propoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES CCCOc1ccc(Cc2cnc(N)nc2N)cc1
Show InChI InChI=1S/C14H18N4O/c1-2-7-19-12-5-3-10(4-6-12)8-11-9-17-14(16)18-13(11)15/h3-6,9H,2,7-8H2,1H3,(H4,15,16,17,18)
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6.40n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081916
PNG
(5-(3-Pentyloxy-benzyl)-pyrimidine-2,4-diamine | CH...)
Show SMILES CCCCCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C16H22N4O/c1-2-3-4-8-21-14-7-5-6-12(10-14)9-13-11-19-16(18)20-15(13)17/h5-7,10-11H,2-4,8-9H2,1H3,(H4,17,18,19,20)
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7.10n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015532
PNG
(CHEMBL3265324)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(N)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C41H65N5O11S/c1-4-15-45-16-8-11-32(45)30-44-40(50)33-27-31(28-34(52-2)39(33)53-3)10-9-26-58-35-29-38(49)46(41(35)51)17-7-5-6-12-37(48)43-14-19-55-21-23-57-25-24-56-22-20-54-18-13-36(42)47/h4,27-28,32,35H,1,5-26,29-30H2,2-3H3,(H2,42,47)(H,43,48)(H,44,50)/t32-,35?/m0/s1
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7.30n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015499
PNG
(CHEMBL3265045)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C150H216N36O44S/c1-6-56-185-57-25-34-95(185)78-162-131(210)98-68-94(74-113(229-4)130(98)230-5)33-26-67-231-114-77-122(199)186(147(114)226)58-22-10-17-39-117(194)179-128(87(2)188)145(224)177-108(71-91-31-15-9-16-32-91)141(220)173-107(70-90-29-13-8-14-30-90)140(219)172-105(72-92-40-44-96(190)45-41-92)133(212)163-79-118(195)161-80-119(196)166-112(86-187)144(223)167-99(37-23-54-159-149(154)155)132(211)164-81-120(197)165-100(36-19-21-53-158-121(198)82-181-59-61-182(83-125(204)205)63-65-184(85-127(208)209)66-64-183(62-60-181)84-126(206)207)134(213)168-102(38-24-55-160-150(156)157)135(214)175-109(75-115(152)192)143(222)176-110(76-116(153)193)142(221)174-106(69-89-27-11-7-12-28-89)139(218)169-101(35-18-20-52-151)138(217)180-129(88(3)189)146(225)171-104(49-51-124(202)203)136(215)170-103(48-50-123(200)201)137(216)178-111(148(227)228)73-93-42-46-97(191)47-43-93/h6-9,11-16,27-32,40-47,68,74,87-88,95,99-112,114,128-129,187-191H,1,10,17-26,33-39,48-67,69-73,75-86,151H2,2-5H3,(H2,152,192)(H2,153,193)(H,158,198)(H,161,195)(H,162,210)(H,163,212)(H,164,211)(H,165,197)(H,166,196)(H,167,223)(H,168,213)(H,169,218)(H,170,215)(H,171,225)(H,172,219)(H,173,220)(H,174,221)(H,175,214)(H,176,222)(H,177,224)(H,178,216)(H,179,194)(H,180,217)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,227,228)(H4,154,155,159)(H4,156,157,160)/t87-,88-,95+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,114?,128+,129+/m1/s1
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8n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015497
PNG
(CHEMBL3265043)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1S/C134H209N37O26S2/c1-9-63-170-64-33-38-84(170)77-153-114(177)87-68-81(70-104(196-6)113(87)197-7)37-34-66-199-105-74-110(176)171(130(105)193)65-29-13-16-50-109(175)154-90(47-30-60-148-132(142)143)115(178)159-97(52-54-107(140)173)123(186)169-111(78(4)10-2)128(191)162-93(45-23-27-58-137)122(185)168-112(79(5)11-3)129(192)167-102(72-83-76-152-89-42-20-18-40-86(83)89)126(189)164-100(69-80-35-14-12-15-36-80)124(187)160-96(51-53-106(139)172)120(183)166-103(73-108(141)174)127(190)158-95(49-32-62-150-134(146)147)116(179)156-94(48-31-61-149-133(144)145)117(180)161-98(55-67-198-8)121(184)155-92(44-22-26-57-136)119(182)165-101(71-82-75-151-88-41-19-17-39-85(82)88)125(188)157-91(43-21-25-56-135)118(181)163-99(131(194)195)46-24-28-59-138/h9,12,14-15,17-20,35-36,39-42,68,70,75-76,78-79,84,90-103,105,111-112,151-152H,1,10-11,13,16,21-34,37-38,43-67,69,71-74,77,135-138H2,2-8H3,(H2,139,172)(H2,140,173)(H2,141,174)(H,153,177)(H,154,175)(H,155,184)(H,156,179)(H,157,188)(H,158,190)(H,159,178)(H,160,187)(H,161,180)(H,162,191)(H,163,181)(H,164,189)(H,165,182)(H,166,183)(H,167,192)(H,168,185)(H,169,186)(H,194,195)(H4,142,143,148)(H4,144,145,149)(H4,146,147,150)/t78-,79-,84-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,105?,111-,112-/m0/s1
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8.10n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081907
PNG
(5-(3-Ethoxy-benzyl)-pyrimidine-2,4-diamine | CHEMB...)
Show SMILES CCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C13H16N4O/c1-2-18-11-5-3-4-9(7-11)6-10-8-16-13(15)17-12(10)14/h3-5,7-8H,2,6H2,1H3,(H4,14,15,16,17)
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8.60n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081922
PNG
(5-(3-Isopropoxy-benzyl)-pyrimidine-2,4-diamine | C...)
Show SMILES CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C14H18N4O/c1-9(2)19-12-5-3-4-10(7-12)6-11-8-17-14(16)18-13(11)15/h3-5,7-9H,6H2,1-2H3,(H4,15,16,17,18)
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8.80n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081908
PNG
(5-(3-Methoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES COc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
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9.60n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015493
PNG
(CHEMBL3265039)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C83H147N33O17S/c1-4-41-115-42-18-21-50(115)48-105-67(120)51-45-49(46-61(132-2)66(51)133-3)20-19-44-134-62-47-65(119)116(76(62)129)43-11-5-6-30-64(118)106-52(24-12-35-99-78(87)88)68(121)107-53(22-7-9-33-84)69(122)108-54(23-8-10-34-85)70(123)109-55(25-13-36-100-79(89)90)71(124)110-57(27-15-38-102-81(93)94)73(126)113-59(31-32-63(86)117)75(128)112-56(26-14-37-101-80(91)92)72(125)111-58(28-16-39-103-82(95)96)74(127)114-60(77(130)131)29-17-40-104-83(97)98/h4,45-46,50,52-60,62H,1,5-44,47-48,84-85H2,2-3H3,(H2,86,117)(H,105,120)(H,106,118)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,128)(H,113,126)(H,114,127)(H,130,131)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62?/m0/s1
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9.70n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081921
PNG
(5-(4-Ethoxy-benzyl)-pyrimidine-2,4-diamine | CHEMB...)
Show SMILES CCOc1ccc(Cc2cnc(N)nc2N)cc1
Show InChI InChI=1S/C13H16N4O/c1-2-18-11-5-3-9(4-6-11)7-10-8-16-13(15)17-12(10)14/h3-6,8H,2,7H2,1H3,(H4,14,15,16,17)
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9.80n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081917
PNG
(5-(3-Hexyloxy-benzyl)-pyrimidine-2,4-diamine | CHE...)
Show SMILES CCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C17H24N4O/c1-2-3-4-5-9-22-15-8-6-7-13(11-15)10-14-12-20-17(19)21-16(14)18/h6-8,11-12H,2-5,9-10H2,1H3,(H4,18,19,20,21)
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9.80n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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10n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015494
PNG
(CHEMBL3265040)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C71H101N17O15S/c1-7-26-86-27-13-17-48(86)39-77-63(93)50-31-45(33-56(102-5)61(50)103-6)16-15-30-104-57-36-59(91)88(69(57)99)28-11-9-10-20-58(90)81-52(34-46-37-74-40-78-46)65(95)80-43(4)62(92)85-60(42(3)8-2)67(97)83-53(32-44-21-23-49(89)24-22-44)68(98)87-29-14-19-55(87)66(96)82-51(18-12-25-76-71(72)73)64(94)84-54(70(100)101)35-47-38-75-41-79-47/h7,21-24,31,33,37-38,40-43,48,51-55,57,60,89H,1,8-20,25-30,32,34-36,39H2,2-6H3,(H,74,78)(H,75,79)(H,77,93)(H,80,95)(H,81,90)(H,82,96)(H,83,97)(H,84,94)(H,85,92)(H,100,101)(H4,72,73,76)/t42-,43-,48-,51-,52-,53-,54-,55-,57?,60-/m0/s1
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10n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081920
PNG
(5-(3-Propoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES CCCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C14H18N4O/c1-2-6-19-12-5-3-4-10(8-12)7-11-9-17-14(16)18-13(11)15/h3-5,8-9H,2,6-7H2,1H3,(H4,15,16,17,18)
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10.5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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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11n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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11n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015496
PNG
(CHEMBL3265042)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C164H265N35O41S/c1-28-63-198-64-44-47-105(198)82-171-144(217)108-74-103(76-126(239-26)138(108)240-27)46-45-66-241-127-80-132(207)199(163(127)236)65-43-31-32-54-128(203)170-83-129(204)181-121(77-104-81-169-109-49-34-33-48-107(104)109)158(231)197-137(101(25)201)162(235)191-119(72-92(14)15)154(227)190-122(78-133(208)209)157(230)194-125(86-200)159(232)175-96(20)139(212)172-84-131(206)180-120(75-102-55-57-106(202)58-56-102)155(228)188-118(71-91(12)13)153(226)187-114(67-87(4)5)145(218)173-85-130(205)179-110(50-35-39-59-165)148(221)195-135(94(18)29-2)160(233)192-123(79-134(210)211)156(229)189-117(70-90(10)11)152(225)184-111(51-36-40-60-166)146(219)176-100(24)143(216)186-115(68-88(6)7)150(223)177-97(21)140(213)174-98(22)142(215)185-116(69-89(8)9)151(224)178-99(23)141(214)182-112(52-37-41-61-167)147(220)183-113(53-38-42-62-168)149(222)196-136(95(19)30-3)161(234)193-124(164(237)238)73-93(16)17/h28,33-34,48-49,55-58,74,76,81,87-101,105,110-125,127,135-137,169,200-202H,1,29-32,35-47,50-54,59-73,75,77-80,82-86,165-168H2,2-27H3,(H,170,203)(H,171,217)(H,172,212)(H,173,218)(H,174,213)(H,175,232)(H,176,219)(H,177,223)(H,178,224)(H,179,205)(H,180,206)(H,181,204)(H,182,214)(H,183,220)(H,184,225)(H,185,215)(H,186,216)(H,187,226)(H,188,228)(H,189,229)(H,190,227)(H,191,235)(H,192,233)(H,193,234)(H,194,230)(H,195,221)(H,196,222)(H,197,231)(H,208,209)(H,210,211)(H,237,238)/t94-,95-,96-,97-,98-,99-,100-,101+,105-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,127?,135-,136-,137-/m0/s1
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12n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015498
PNG
(CHEMBL3265044)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C85H143N23O19S2/c1-9-39-106-40-19-23-53(106)49-96-72(113)54-46-52(47-64(126-6)71(54)127-7)22-21-43-129-65-48-69(112)108(82(65)123)41-16-10-11-29-68(111)105-70(51(4)5)80(121)102-60(31-33-67(89)110)78(119)100-57(26-17-37-94-84(90)91)74(115)97-55(24-12-14-35-86)73(114)99-58(27-18-38-95-85(92)93)75(116)101-59(30-32-66(88)109)77(118)98-56(25-13-15-36-87)76(117)104-62(45-50(2)3)79(120)103-61(34-44-128-8)81(122)107-42-20-28-63(107)83(124)125/h9,46-47,50-51,53,55-63,65,70H,1,10-45,48-49,86-87H2,2-8H3,(H2,88,109)(H2,89,110)(H,96,113)(H,97,115)(H,98,118)(H,99,114)(H,100,119)(H,101,116)(H,102,121)(H,103,120)(H,104,117)(H,105,111)(H,124,125)(H4,90,91,94)(H4,92,93,95)/t53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65?,70-/m0/s1
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13n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081915
PNG
(5-[3-(Tetrahydro-pyran-2-yloxy)-benzyl]-pyrimidine...)
Show SMILES Nc1ncc(Cc2cccc(OC3CCCCO3)c2)c(N)n1
Show InChI InChI=1S/C16H20N4O2/c17-15-12(10-19-16(18)20-15)8-11-4-3-5-13(9-11)22-14-6-1-2-7-21-14/h3-5,9-10,14H,1-2,6-8H2,(H4,17,18,19,20)
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13n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50121305
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C40H53N7O4S/c41-40(42)44-23-10-17-33(38(50)47-34(25-29-13-6-2-7-14-29)37(49)43-24-22-28-11-4-1-5-12-28)46-39(51)35(27-52)45-36(48)26-30-18-20-32(21-19-30)31-15-8-3-9-16-31/h1,3-5,8-9,11-12,15-16,18-21,29,33-35,52H,2,6-7,10,13-14,17,22-27H2,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,41,42,44)
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16n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L


J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081906
PNG
(6-Ethyl-5-(3-heptyloxy-benzyl)-pyrimidine-2,4-diam...)
Show SMILES CCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1
Show InChI InChI=1S/C20H30N4O/c1-3-5-6-7-8-12-25-16-11-9-10-15(13-16)14-17-18(4-2)23-20(22)24-19(17)21/h9-11,13H,3-8,12,14H2,1-2H3,(H4,21,22,23,24)
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19n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50121291
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulfany...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C50H58N8O5S/c1-64-34-44(55-45(59)33-38-24-26-40(27-25-38)39-21-12-5-13-22-39)49(63)56-41(23-14-29-54-50(51)52)47(61)58-43(32-37-19-10-4-11-20-37)48(62)57-42(31-36-17-8-3-9-18-36)46(60)53-30-28-35-15-6-2-7-16-35/h2-13,15-22,24-27,41-44H,14,23,28-34H2,1H3,(H,53,60)(H,55,59)(H,56,63)(H,57,62)(H,58,61)(H4,51,52,54)/t41-,42?,43?,44?/m1/s1
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19n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L


J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM21006
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2R)-3-(meth...)
Show SMILES [#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C41H49N7O4S/c1-53-28-36(46-37(49)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(52)47-34(18-11-24-45-41(42)43)39(51)48-35(26-30-14-7-3-8-15-30)38(50)44-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28H2,1H3,(H,44,50)(H,46,49)(H,47,52)(H,48,51)(H4,42,43,45)/t34-,35+,36+/m1/s1
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19 -44.1n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20998
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-pheny...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C40H47N7O4S/c41-40(42)44-23-10-17-33(38(50)47-34(25-29-13-6-2-7-14-29)37(49)43-24-22-28-11-4-1-5-12-28)46-39(51)35(27-52)45-36(48)26-30-18-20-32(21-19-30)31-15-8-3-9-16-31/h1-9,11-16,18-21,33-35,52H,10,17,22-27H2,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,41,42,44)/t33-,34+,35+/m1/s1
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21 -43.8n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50121299
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C49H56N8O5S/c50-49(51)53-28-13-22-40(55-48(62)43(33-63)54-44(58)32-37-23-25-39(26-24-37)38-20-11-4-12-21-38)46(60)57-42(31-36-18-9-3-10-19-36)47(61)56-41(30-35-16-7-2-8-17-35)45(59)52-29-27-34-14-5-1-6-15-34/h1-12,14-21,23-26,40-43,63H,13,22,27-33H2,(H,52,59)(H,54,58)(H,55,62)(H,56,61)(H,57,60)(H4,50,51,53)/t40-,41?,42?,43?/m1/s1
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21n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L


J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015492
PNG
(CHEMBL3265038)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C100H172N38O22S/c1-4-47-135-48-18-23-59(135)56-124-81(144)60-53-58(54-73(159-2)80(60)160-3)22-21-52-161-74-55-79(143)138(93(74)156)49-11-5-6-34-77(141)123-57-78(142)125-61(26-12-41-117-95(105)106)82(145)126-62(24-7-9-39-101)83(146)127-63(25-8-10-40-102)84(147)128-64(27-13-42-118-96(107)108)85(148)129-66(29-15-44-120-98(111)112)87(150)132-68(35-37-75(103)139)89(152)131-65(28-14-43-119-97(109)110)86(149)130-67(30-16-45-121-99(113)114)88(151)133-69(31-17-46-122-100(115)116)91(154)137-51-20-33-72(137)92(155)136-50-19-32-71(136)90(153)134-70(94(157)158)36-38-76(104)140/h4,53-54,59,61-72,74H,1,5-52,55-57,101-102H2,2-3H3,(H2,103,139)(H2,104,140)(H,123,141)(H,124,144)(H,125,142)(H,126,145)(H,127,146)(H,128,147)(H,129,148)(H,130,149)(H,131,152)(H,132,150)(H,133,151)(H,134,153)(H,157,158)(H4,105,106,117)(H4,107,108,118)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)/t59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74?/m0/s1
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21n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081922
PNG
(5-(3-Isopropoxy-benzyl)-pyrimidine-2,4-diamine | C...)
Show SMILES CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C14H18N4O/c1-9(2)19-12-5-3-4-10(7-12)6-11-8-17-14(16)18-13(11)15/h3-5,7-9H,6H2,1-2H3,(H4,15,16,17,18)
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23n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20997
PNG
((2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-{[(1S...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C57H64N8O6/c58-57(59)62-35-12-20-50(56(71)65-51(37-41-25-31-48(66)32-26-41)54(69)61-36-33-40-13-4-1-5-14-40)64-55(70)49(63-53(68)39-43-23-29-47(30-24-43)45-17-8-3-9-18-45)19-10-11-34-60-52(67)38-42-21-27-46(28-22-42)44-15-6-2-7-16-44/h1-9,13-18,21-32,49-51,66H,10-12,19-20,33-39H2,(H,60,67)(H,61,69)(H,63,68)(H,64,70)(H,65,71)(H4,58,59,62)/t49-,50+,51-/m0/s1
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23 -43.6n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20999
PNG
((2R)-2-[(2R)-3-(benzylsulfanyl)-2-[1-(4-phenylphen...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C47H53N7O4S/c48-47(49)51-28-13-22-40(45(57)54-41(30-35-16-7-2-8-17-35)44(56)50-29-27-34-14-5-1-6-15-34)53-46(58)42(33-59-32-37-18-9-3-10-19-37)52-43(55)31-36-23-25-39(26-24-36)38-20-11-4-12-21-38/h1-12,14-21,23-26,40-42H,13,22,27-33H2,(H,50,56)(H,52,55)(H,53,58)(H,54,57)(H4,48,49,51)/t40-,41+,42+/m1/s1
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24 -43.5n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081910
PNG
(5-(3-Octyloxy-benzyl)-pyrimidine-2,4-diamine | CHE...)
Show SMILES CCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C19H28N4O/c1-2-3-4-5-6-7-11-24-17-10-8-9-15(13-17)12-16-14-22-19(21)23-18(16)20/h8-10,13-14H,2-7,11-12H2,1H3,(H4,20,21,22,23)
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24n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015502
PNG
(CHEMBL3265048)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C81H120N18O19S/c1-7-29-97-30-13-18-57(97)48-88-73(105)59-40-54(42-65(114-5)71(59)115-6)17-15-39-119-66-45-69(103)99(79(66)111)31-11-9-10-21-67(101)86-28-16-33-116-35-37-118-38-36-117-34-26-68(102)92-61(43-55-46-84-49-89-55)75(107)91-52(4)72(104)96-70(51(3)8-2)77(109)94-62(41-53-22-24-58(100)25-23-53)78(110)98-32-14-20-64(98)76(108)93-60(19-12-27-87-81(82)83)74(106)95-63(80(112)113)44-56-47-85-50-90-56/h7,22-25,40,42,46-47,49-52,57,60-64,66,70,100H,1,8-21,26-39,41,43-45,48H2,2-6H3,(H,84,89)(H,85,90)(H,86,101)(H,88,105)(H,91,107)(H,92,102)(H,93,108)(H,94,109)(H,95,106)(H,96,104)(H,112,113)(H4,82,83,87)/t51-,52-,57-,60-,61-,62-,63-,64-,66?,70-/m0/s1
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24n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015514
PNG
(CHEMBL3265316)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C98H154N18O28S/c1-7-28-114-29-13-17-74(114)65-105-90(122)76-57-71(59-82(131-5)88(76)132-6)16-15-56-145-83-62-86(120)116(96(83)128)30-11-9-10-20-84(118)103-27-33-134-35-37-136-39-41-138-43-45-140-47-49-142-51-53-144-55-54-143-52-50-141-48-46-139-44-42-137-40-38-135-36-34-133-32-25-85(119)109-78(60-72-63-101-66-106-72)92(124)108-69(4)89(121)113-87(68(3)8-2)94(126)111-79(58-70-21-23-75(117)24-22-70)95(127)115-31-14-19-81(115)93(125)110-77(18-12-26-104-98(99)100)91(123)112-80(97(129)130)61-73-64-102-67-107-73/h7,21-24,57,59,63-64,66-69,74,77-81,83,87,117H,1,8-20,25-56,58,60-62,65H2,2-6H3,(H,101,106)(H,102,107)(H,103,118)(H,105,122)(H,108,124)(H,109,119)(H,110,125)(H,111,126)(H,112,123)(H,113,121)(H,129,130)(H4,99,100,104)/t68-,69-,74-,77-,78-,79-,80-,81-,83?,87-/m0/s1
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25n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015515
PNG
(CHEMBL3265317)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C161H237N37O49S/c1-6-58-197-59-25-34-105(197)88-174-142(223)108-78-104(84-123(242-4)141(108)243-5)33-26-77-248-124-87-133(212)198(158(124)239)60-22-10-17-39-127(206)170-57-70-245-72-74-247-76-75-246-73-71-244-69-52-128(207)191-139(97(2)200)156(237)189-118(81-101-31-15-9-16-32-101)152(233)185-117(80-100-29-13-8-14-30-100)151(232)184-115(82-102-40-44-106(202)45-41-102)144(225)175-89-129(208)173-90-130(209)178-122(96-199)155(236)179-109(37-23-55-171-160(165)166)143(224)176-91-131(210)177-110(36-19-21-54-169-132(211)92-193-61-63-194(93-136(217)218)65-67-196(95-138(221)222)68-66-195(64-62-193)94-137(219)220)145(226)180-112(38-24-56-172-161(167)168)146(227)187-119(85-125(163)204)154(235)188-120(86-126(164)205)153(234)186-116(79-99-27-11-7-12-28-99)150(231)181-111(35-18-20-53-162)149(230)192-140(98(3)201)157(238)183-114(49-51-135(215)216)147(228)182-113(48-50-134(213)214)148(229)190-121(159(240)241)83-103-42-46-107(203)47-43-103/h6-9,11-16,27-32,40-47,78,84,97-98,105,109-122,124,139-140,199-203H,1,10,17-26,33-39,48-77,79-83,85-96,162H2,2-5H3,(H2,163,204)(H2,164,205)(H,169,211)(H,170,206)(H,173,208)(H,174,223)(H,175,225)(H,176,224)(H,177,210)(H,178,209)(H,179,236)(H,180,226)(H,181,231)(H,182,228)(H,183,238)(H,184,232)(H,185,233)(H,186,234)(H,187,227)(H,188,235)(H,189,237)(H,190,229)(H,191,207)(H,192,230)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,240,241)(H4,165,166,171)(H4,167,168,172)/t97-,98-,105+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,124?,139+,140+/m1/s1
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26n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015495
PNG
(CHEMBL3265041)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C101H140N22O21S2/c1-8-37-118-38-17-24-64(118)55-108-87(128)67-46-60(47-80(143-5)86(67)144-6)23-22-44-146-81-51-83(127)123(99(81)140)39-15-9-10-34-82(126)116-85(59(4)125)94(135)113-73(50-63-54-104-57-109-63)90(131)111-71(29-16-36-105-101(102)103)95(136)121-42-20-32-78(121)98(139)120-41-19-30-76(120)91(132)110-70(35-45-145-7)88(129)112-72(48-61-52-106-68-27-13-11-25-65(61)68)89(130)115-75(56-124)97(138)119-40-18-31-77(119)92(133)117-84(58(2)3)93(134)114-74(96(137)122-43-21-33-79(122)100(141)142)49-62-53-107-69-28-14-12-26-66(62)69/h8,11-14,25-28,46-47,52-54,57-59,64,70-79,81,84-85,106-107,124-125H,1,9-10,15-24,29-45,48-51,55-56H2,2-7H3,(H,104,109)(H,108,128)(H,110,132)(H,111,131)(H,112,129)(H,113,135)(H,114,134)(H,115,130)(H,116,126)(H,117,133)(H,141,142)(H4,102,103,105)/t59-,64+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,81?,84+,85+/m1/s1
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27n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015512
PNG
(CHEMBL3265314)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C86H130N18O22S/c1-7-28-102-29-13-17-62(102)53-93-78(110)64-45-59(47-70(119-5)76(64)120-6)16-15-44-127-71-50-74(108)104(84(71)116)30-11-9-10-20-72(106)91-27-33-122-35-37-124-39-41-126-43-42-125-40-38-123-36-34-121-32-25-73(107)97-66(48-60-51-89-54-94-60)80(112)96-57(4)77(109)101-75(56(3)8-2)82(114)99-67(46-58-21-23-63(105)24-22-58)83(115)103-31-14-19-69(103)81(113)98-65(18-12-26-92-86(87)88)79(111)100-68(85(117)118)49-61-52-90-55-95-61/h7,21-24,45,47,51-52,54-57,62,65-69,71,75,105H,1,8-20,25-44,46,48-50,53H2,2-6H3,(H,89,94)(H,90,95)(H,91,106)(H,93,110)(H,96,112)(H,97,107)(H,98,113)(H,99,114)(H,100,111)(H,101,109)(H,117,118)(H4,87,88,92)/t56-,57-,62-,65-,66-,67-,68-,69-,71?,75-/m0/s1
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27n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015500
PNG
(CHEMBL3265046)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C75H108N18O16S/c1-7-29-91-30-14-18-51(91)42-82-67(99)53-34-48(36-59(108-5)65(53)109-6)17-16-33-110-60-39-63(97)93(73(60)105)31-11-9-10-21-61(95)80-27-13-22-62(96)86-55(37-49-40-78-43-83-49)69(101)85-46(4)66(98)90-64(45(3)8-2)71(103)88-56(35-47-23-25-52(94)26-24-47)72(104)92-32-15-20-58(92)70(102)87-54(19-12-28-81-75(76)77)68(100)89-57(74(106)107)38-50-41-79-44-84-50/h7,23-26,34,36,40-41,43-46,51,54-58,60,64,94H,1,8-22,27-33,35,37-39,42H2,2-6H3,(H,78,83)(H,79,84)(H,80,95)(H,82,99)(H,85,101)(H,86,96)(H,87,102)(H,88,103)(H,89,100)(H,90,98)(H,106,107)(H4,76,77,81)/t45-,46-,51-,54-,55-,56-,57-,58-,60?,64-/m0/s1
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28n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015501
PNG
(CHEMBL3265047)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C77H112N18O18S/c1-7-27-93-28-13-17-53(93)43-84-69(101)55-35-50(37-61(110-5)67(55)111-6)16-15-34-114-62-40-65(99)95(75(62)107)29-11-9-10-20-63(97)82-26-31-112-32-33-113-44-64(98)88-57(38-51-41-80-45-85-51)71(103)87-48(4)68(100)92-66(47(3)8-2)73(105)90-58(36-49-21-23-54(96)24-22-49)74(106)94-30-14-19-60(94)72(104)89-56(18-12-25-83-77(78)79)70(102)91-59(76(108)109)39-52-42-81-46-86-52/h7,21-24,35,37,41-42,45-48,53,56-60,62,66,96H,1,8-20,25-34,36,38-40,43-44H2,2-6H3,(H,80,85)(H,81,86)(H,82,97)(H,84,101)(H,87,103)(H,88,98)(H,89,104)(H,90,105)(H,91,102)(H,92,100)(H,108,109)(H4,78,79,83)/t47-,48-,53-,56-,57-,58-,59-,60-,62?,66-/m0/s1
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30n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081911
PNG
(5-(3-Nonyloxy-benzyl)-pyrimidine-2,4-diamine | CHE...)
Show SMILES CCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C20H30N4O/c1-2-3-4-5-6-7-8-12-25-18-11-9-10-16(14-18)13-17-15-23-20(22)24-19(17)21/h9-11,14-15H,2-8,12-13H2,1H3,(H4,21,22,23,24)
PDB
MMDB

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36n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015518
PNG
(CHEMBL3265318)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C165H245N37O51S/c1-6-58-201-59-25-34-109(201)92-178-146(227)112-82-108(88-127(246-4)145(112)247-5)33-26-81-254-128-91-137(216)202(162(128)243)60-22-10-17-39-131(210)174-57-70-249-72-74-251-76-78-253-80-79-252-77-75-250-73-71-248-69-52-132(211)195-143(101(2)204)160(241)193-122(85-105-31-15-9-16-32-105)156(237)189-121(84-104-29-13-8-14-30-104)155(236)188-119(86-106-40-44-110(206)45-41-106)148(229)179-93-133(212)177-94-134(213)182-126(100-203)159(240)183-113(37-23-55-175-164(169)170)147(228)180-95-135(214)181-114(36-19-21-54-173-136(215)96-197-61-63-198(97-140(221)222)65-67-200(99-142(225)226)68-66-199(64-62-197)98-141(223)224)149(230)184-116(38-24-56-176-165(171)172)150(231)191-123(89-129(167)208)158(239)192-124(90-130(168)209)157(238)190-120(83-103-27-11-7-12-28-103)154(235)185-115(35-18-20-53-166)153(234)196-144(102(3)205)161(242)187-118(49-51-139(219)220)151(232)186-117(48-50-138(217)218)152(233)194-125(163(244)245)87-107-42-46-111(207)47-43-107/h6-9,11-16,27-32,40-47,82,88,101-102,109,113-126,128,143-144,203-207H,1,10,17-26,33-39,48-81,83-87,89-100,166H2,2-5H3,(H2,167,208)(H2,168,209)(H,173,215)(H,174,210)(H,177,212)(H,178,227)(H,179,229)(H,180,228)(H,181,214)(H,182,213)(H,183,240)(H,184,230)(H,185,235)(H,186,232)(H,187,242)(H,188,236)(H,189,237)(H,190,238)(H,191,231)(H,192,239)(H,193,241)(H,194,233)(H,195,211)(H,196,234)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,244,245)(H4,169,170,175)(H4,171,172,176)/t101-,102-,109+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,128?,143+,144+/m1/s1
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Article
PubMed
36n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015524
PNG
(CHEMBL3265319)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C169H253N37O53S/c1-6-58-205-59-25-34-113(205)96-182-150(231)116-86-112(92-131(250-4)149(116)251-5)33-26-85-260-132-95-141(220)206(166(132)247)60-22-10-17-39-135(214)178-57-70-253-72-74-255-76-78-257-80-82-259-84-83-258-81-79-256-77-75-254-73-71-252-69-52-136(215)199-147(105(2)208)164(245)197-126(89-109-31-15-9-16-32-109)160(241)193-125(88-108-29-13-8-14-30-108)159(240)192-123(90-110-40-44-114(210)45-41-110)152(233)183-97-137(216)181-98-138(217)186-130(104-207)163(244)187-117(37-23-55-179-168(173)174)151(232)184-99-139(218)185-118(36-19-21-54-177-140(219)100-201-61-63-202(101-144(225)226)65-67-204(103-146(229)230)68-66-203(64-62-201)102-145(227)228)153(234)188-120(38-24-56-180-169(175)176)154(235)195-127(93-133(171)212)162(243)196-128(94-134(172)213)161(242)194-124(87-107-27-11-7-12-28-107)158(239)189-119(35-18-20-53-170)157(238)200-148(106(3)209)165(246)191-122(49-51-143(223)224)155(236)190-121(48-50-142(221)222)156(237)198-129(167(248)249)91-111-42-46-115(211)47-43-111/h6-9,11-16,27-32,40-47,86,92,105-106,113,117-130,132,147-148,207-211H,1,10,17-26,33-39,48-85,87-91,93-104,170H2,2-5H3,(H2,171,212)(H2,172,213)(H,177,219)(H,178,214)(H,181,216)(H,182,231)(H,183,233)(H,184,232)(H,185,218)(H,186,217)(H,187,244)(H,188,234)(H,189,239)(H,190,236)(H,191,246)(H,192,240)(H,193,241)(H,194,242)(H,195,235)(H,196,243)(H,197,245)(H,198,237)(H,199,215)(H,200,238)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,248,249)(H4,173,174,179)(H4,175,176,180)/t105-,106-,113+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,132?,147+,148+/m1/s1
Reactome pathway
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UniProtKB/SwissProt

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Article
PubMed
43n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50121290
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C40H47N7O5S/c41-40(42)44-22-7-12-33(46-39(52)35(26-53)45-36(49)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30)38(51)47-34(24-28-15-19-32(48)20-16-28)37(50)43-23-21-27-8-3-1-4-9-27/h1-6,8-11,13-20,33-35,48,53H,7,12,21-26H2,(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,41,42,44)
PDB
MMDB

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45n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L


J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
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