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Compile Data Set for Download or QSAR

Found 4987 hits with Last Name = 'kim' and Initial = 'r'   
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
Thymidylate synthase


(Mus musculus)		BDBM50049168
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C32H34FN5O9/c1-4-12-38(16-19-14-22-26(13-17(19)2)34-18(3)35-30(22)43)20-8-9-21(23(33)15-20)29(42)37-25(32(46)47)10-11-27(39)36-24(31(44)45)6-5-7-28(40)41/h1,8-9,13-15,24-25H,5-7,10-12,16H2,2-3H3,(H,36,39)(H,37,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,25+/m1/s1
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 0.120n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound against L1210 Thymidylate synthase.

J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50088159
PNG
(4-[3-Carboxy-1-(1H-tetrazol-5-yl)-propylcarbamoyl]...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26?/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408128
PNG
(CHEMBL30179)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(CC#C)[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H34FN5O9/c1-5-13-39(18-21-16-24-27(15-19(21)3)36-20(4)37-32(24)46)22-7-8-23(25(35)17-22)31(45)38-26(9-11-29(41)42)33(47)40(14-6-2)28(34(48)49)10-12-30(43)44/h1-2,7-8,15-17,26,28H,9-14,18H2,3-4H3,(H,38,45)(H,41,42)(H,43,44)(H,48,49)(H,36,37,46)/t26-,28-/m0/s1
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 0.210n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells

J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50088168
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1
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 0.260n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408130
PNG
(CHEMBL35926)
Show SMILES CCN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C33H36FN5O9/c1-5-13-38(17-20-15-23-26(14-18(20)3)35-19(4)36-31(23)45)21-7-8-22(24(34)16-21)30(44)37-25(9-11-28(40)41)32(46)39(6-2)27(33(47)48)10-12-29(42)43/h1,7-8,14-16,25,27H,6,9-13,17H2,2-4H3,(H,37,44)(H,40,41)(H,42,43)(H,47,48)(H,35,36,45)/t25-,27-/m0/s1
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 0.350n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells

J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50088161
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1
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 0.420n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290520
PNG
(((R)-1-{(S)-1-[(2R,3S)-3-(2-tert-Butylsulfamoyl-et...)
Show SMILES CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C30H43N3O8S2/c1-29(2,3)33-43(38,39)18-17-24-25(41-24)23(19-21-13-9-7-10-14-21)31-27(34)26(30(4,5)42(6,36)37)32-28(35)40-20-22-15-11-8-12-16-22/h7-16,23-26,33H,17-20H2,1-6H3,(H,31,34)(H,32,35)/t23-,24-,25+,26+/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50088164
PNG
((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25?/m0/s1
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 0.780n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408876
PNG
(CHEMBL434602)
Show SMILES CN([C@H](CCC(O)=O)C(O)=O)C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O
Show InChI InChI=1S/C33H35N5O9/c1-4-15-38(26-11-7-20-16-25-23(17-22(20)26)31(43)35-18(2)34-25)21-8-5-19(6-9-21)30(42)36-24(32(44)45)10-13-28(39)37(3)27(33(46)47)12-14-29(40)41/h1,5-6,8-9,16-17,24,26-27H,7,10-15H2,2-3H3,(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,26?,27+/m0/s1
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 0.780n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290527
PNG
(CHEMBL86971 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C31H45N3O8S2/c1-7-34(22(2)3)44(39,40)19-18-26-27(42-26)25(20-23-14-10-8-11-15-23)32-29(35)28(31(4,5)43(6,37)38)33-30(36)41-21-24-16-12-9-13-17-24/h8-17,22,25-28H,7,18-21H2,1-6H3,(H,32,35)(H,33,36)/t25-,26-,27+,28+/m0/s1
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 0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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 0.880n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of Histamine H3 receptor

J Med Chem 46: 1980-8 (2003)


Article DOI: 10.1021/jm020415q
BindingDB Entry DOI: 10.7270/Q2XG9QG6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50049159
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+/m1/s1
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 0.920n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound against L1210 Thymidylate synthase.

J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM331621
PNG
(N-((S)-2-((3aS,6S,6aS)-6-chloro-3- oxotetrahydro-2...)
Show SMILES CCc1cc(ccn1)-c1ccc(s1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12
Show InChI InChI=1S/C26H30ClN3O4S/c1-2-17-12-16(10-11-28-17)20-8-9-21(35-20)25(32)29-22(15-6-4-3-5-7-15)26(33)30-13-18(27)24-23(30)19(31)14-34-24/h8-12,15,18,22-24H,2-7,13-14H2,1H3,(H,29,32)/t18-,22-,23+,24+/m0/s1
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US Patent
 1n/an/an/an/an/an/an/an/a



GRUNENTHAL GMBH

US Patent


Assay Description
Recombinant human cathepsins (CatS, CatK, CatL) were purchased from a Enzo Life Sciences. All assays were carried out in 96-well format using a buffe...

US Patent US9725459 (2017)


BindingDB Entry DOI: 10.7270/Q2JH3P8R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408122
PNG
(CHEMBL37106)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C32H34FN5O9/c1-5-12-38(16-19-14-22-25(13-17(19)2)34-18(3)35-30(22)44)20-6-7-21(23(33)15-20)29(43)36-24(8-10-27(39)40)31(45)37(4)26(32(46)47)9-11-28(41)42/h1,6-7,13-15,24,26H,8-12,16H2,2-4H3,(H,36,43)(H,39,40)(H,41,42)(H,46,47)(H,34,35,44)/t24-,26-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells

J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408872
PNG
(CHEMBL58548)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H31N5O7/c1-4-13-35(25-11-7-19-14-24-22(15-21(19)25)28(38)33-17(3)32-24)20-8-5-18(6-9-20)27(37)34-23(30(41)42)10-12-26(36)31-16(2)29(39)40/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,36)(H,34,37)(H,39,40)(H,41,42)(H,32,33,38)/t16-,23+,25?/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50127610
PNG
((1S,2S)-2-(2-aminoethyl)-1-(1H-imidazol-4-yl)cyclo...)
Show SMILES NCC[C@@H]1C[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c9-2-1-6-3-7(6)8-4-10-5-11-8/h4-7H,1-3,9H2,(H,10,11)/t6-,7+/m1/s1
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 1.30n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Affinity against rat Histamine H3 receptor using [3H]-N-alpha-methyl histamine

J Med Chem 46: 1980-8 (2003)


Article DOI: 10.1021/jm020415q
BindingDB Entry DOI: 10.7270/Q2XG9QG6
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50046213
PNG
(2-Amino-7-(3-hydroxy-benzyl)-3,5-dihydro-pyrrolo[3...)
Show SMILES Nc1nc2c(Cc3cccc(O)c3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H12N4O2/c14-13-16-10-8(6-15-11(10)12(19)17-13)4-7-2-1-3-9(18)5-7/h1-3,5-6,15,18H,4H2,(H3,14,16,17,19)
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 1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408871
PNG
(CHEMBL60700)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnn(CC(O)=O)n4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-35-37(34-25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408877
PNG
(CHEMBL412127)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CCCC(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32N8O6/c1-3-14-38(26-12-8-20-16-25-23(17-22(20)26)30(43)33-18(2)32-25)21-9-6-19(7-10-21)29(42)34-24(31(44)45)11-13-27-35-36-37-39(27)15-4-5-28(40)41/h1,6-7,9-10,16-17,24,26H,4-5,8,11-15H2,2H3,(H,34,42)(H,40,41)(H,44,45)(H,32,33,43)/t24-,26?/m0/s1
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 2n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 0.9, 2.0

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50049170
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-20-15-22-25(14-17(20)2)32-18(3)33-29(22)41)21-7-5-19(6-8-21)28(40)35-24(31(44)45)9-11-26(37)34-23(30(42)43)10-12-27(38)39/h1,5-8,14-15,23-24H,9-13,16H2,2-3H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24+/m1/s1
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 2n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408135
PNG
(CHEMBL288666)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(41)32-17(2)31-22)20-7-5-19(6-8-20)27(40)33-23(10-12-25(36)37)29(42)34-24(30(43)44)11-13-26(38)39/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,40)(H,34,42)(H,36,37)(H,38,39)(H,43,44)(H,31,32,41)/t23-,24-/m0/s1
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 2n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells

J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50088157
PNG
(2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclop...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C30H31N9O5/c1-4-13-39(25-11-7-19-14-24-22(15-21(19)25)29(42)33-17(3)32-24)20-8-5-18(6-9-20)28(41)34-23(30(43)44)10-12-26(40)31-16(2)27-35-37-38-36-27/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23+,25?/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408874
PNG
(CHEMBL299062)
Show SMILES C[C@@H](NC(=O)Cn1nnnc1CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(O)=O
Show InChI InChI=1S/C32H33N9O7/c1-4-13-40(26-11-7-20-14-25-23(15-22(20)26)30(44)35-18(3)34-25)21-8-5-19(6-9-21)29(43)36-24(32(47)48)10-12-27-37-38-39-41(27)16-28(42)33-17(2)31(45)46/h1,5-6,8-9,14-15,17,24,26H,7,10-13,16H2,2-3H3,(H,33,42)(H,36,43)(H,45,46)(H,47,48)(H,34,35,44)/t17-,24+,26?/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50088169
PNG
(4-(2-Benzenesulfonylamino-1-methyl-2-oxo-ethylcarb...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C36H36N6O8S/c1-4-18-42(31-16-12-24-19-30-28(20-27(24)31)35(46)39-22(3)38-30)25-13-10-23(11-14-25)34(45)40-29(36(47)48)15-17-32(43)37-21(2)33(44)41-51(49,50)26-8-6-5-7-9-26/h1,5-11,13-14,19-21,29,31H,12,15-18H2,2-3H3,(H,37,43)(H,40,45)(H,41,44)(H,47,48)(H,38,39,46)/t21-,29+,31?/m1/s1
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 2.40n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408873
PNG
(CHEMBL292920)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-34-35-37(25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 2.4,1.8

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50127604
PNG
(C-[2-(1H-Imidazol-4-yl)-cyclopropyl]-methylamine |...)
Show SMILES NC[C@@H]1C[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C7H11N3/c8-2-5-1-6(5)7-3-9-4-10-7/h3-6H,1-2,8H2,(H,9,10)/t5-,6-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Affinity against rat Histamine H3 receptor using [3H]-N-alpha-methyl histamine

J Med Chem 46: 1980-8 (2003)


Article DOI: 10.1021/jm020415q
BindingDB Entry DOI: 10.7270/Q2XG9QG6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408136
PNG
(CHEMBL291084)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C32H35N5O9/c1-5-14-37(17-21-16-23-25(15-18(21)2)33-19(3)34-30(23)43)22-8-6-20(7-9-22)29(42)35-24(10-12-27(38)39)31(44)36(4)26(32(45)46)11-13-28(40)41/h1,6-9,15-16,24,26H,10-14,17H2,2-4H3,(H,35,42)(H,38,39)(H,40,41)(H,45,46)(H,33,34,43)/t24-,26-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells

J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408875
PNG
(CHEMBL57549)
Show SMILES CCC[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C32H35N9O5/c1-4-6-24(29-37-39-40-38-29)35-28(42)14-12-25(32(45)46)36-30(43)19-7-10-21(11-8-19)41(15-5-2)27-13-9-20-16-26-23(17-22(20)27)31(44)34-18(3)33-26/h2,7-8,10-11,16-17,24-25,27H,4,6,9,12-15H2,1,3H3,(H,35,42)(H,36,43)(H,45,46)(H,33,34,44)(H,37,38,39,40)/t24-,25+,27?/m1/s1
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 2.60n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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 2.70n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of rat Histamine H3 receptor using [3H]-N-alpha-methyl histamine

J Med Chem 46: 1980-8 (2003)


Article DOI: 10.1021/jm020415q
BindingDB Entry DOI: 10.7270/Q2XG9QG6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290525
PNG
(CHEMBL92097 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(CC(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C32H47N3O8S2/c1-7-35(21-23(2)3)45(40,41)19-18-27-28(43-27)26(20-24-14-10-8-11-15-24)33-30(36)29(32(4,5)44(6,38)39)34-31(37)42-22-25-16-12-9-13-17-25/h8-17,23,26-29H,7,18-22H2,1-6H3,(H,33,36)(H,34,37)/t26-,27-,28+,29+/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM331540
PNG
(N-((S)-2-((3aS,6S,6aS)-6-chloro-3-oxotetrahydro-2H...)
Show SMILES O[C@H]1CO[C@@H]2[C@@H](Cl)CN([C@H]12)C(=O)[C@@H](NC(=O)c1ccc(s1)-c1ccncc1)C1CCCCC1 |r|
Show InChI InChI=1S/C24H28ClN3O4S/c25-16-12-28(21-17(29)13-32-22(16)21)24(31)20(15-4-2-1-3-5-15)27-23(30)19-7-6-18(33-19)14-8-10-26-11-9-14/h6-11,15-17,20-22,29H,1-5,12-13H2,(H,27,30)/t16-,17-,20-,21+,22+/m0/s1
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US Patent
 3n/an/an/an/an/an/an/an/a



GRUNENTHAL GMBH

US Patent


Assay Description
Recombinant human cathepsins (CatS, CatK, CatL) were purchased from a Enzo Life Sciences. All assays were carried out in 96-well format using a buffe...

US Patent US9725459 (2017)


BindingDB Entry DOI: 10.7270/Q2JH3P8R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408129
PNG
(CHEMBL289749)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C30H34FN5O9/c1-15-11-23-20(28(42)33-16(2)32-23)12-17(15)14-35(3)18-5-6-19(21(31)13-18)27(41)34-22(7-9-25(37)38)29(43)36(4)24(30(44)45)8-10-26(39)40/h5-6,11-13,22,24H,7-10,14H2,1-4H3,(H,34,41)(H,37,38)(H,39,40)(H,44,45)(H,32,33,42)/t22-,24-/m0/s1
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 3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells

J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290523
PNG
(CHEMBL327222 | Thiophene-2-carboxylic acid [(R)-1-...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C28H41N3O7S3/c1-7-31(19(2)3)41(36,37)17-15-22-24(38-22)21(18-20-12-9-8-10-13-20)29-27(33)25(28(4,5)40(6,34)35)30-26(32)23-14-11-16-39-23/h8-14,16,19,21-22,24-25H,7,15,17-18H2,1-6H3,(H,29,33)(H,30,32)/t21-,22-,24+,25+/m0/s1
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 3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50039542
PNG
(2-Amino-7-pyridin-3-ylmethyl-3,5-dihydro-pyrrolo[3...)
Show SMILES Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
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 3.10n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50048046
PNG
(2-Amino-7-(3-methyl-cyclohexylmethyl)-3,5-dihydro-...)
Show SMILES CC1CCCC(Cc2c[nH]c3c2nc(N)[nH]c3=O)C1
Show InChI InChI=1S/C14H20N4O/c1-8-3-2-4-9(5-8)6-10-7-16-12-11(10)17-14(15)18-13(12)19/h7-9,16H,2-6H2,1H3,(H3,15,17,18,19)
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 3.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50039544
PNG
(2-Amino-7-thiophen-3-ylmethyl-3,5-dihydro-pyrrolo[...)
Show SMILES Nc1nc2c(Cc3ccsc3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C11H10N4OS/c12-11-14-8-7(3-6-1-2-17-5-6)4-13-9(8)10(16)15-11/h1-2,4-5,13H,3H2,(H3,12,14,15,16)
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 3.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50039547
PNG
(2-Amino-7-benzyl-3,5-dihydro-pyrrolo[3,2-d]pyrimid...)
Show SMILES Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H12N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,7,15H,6H2,(H3,14,16,17,18)
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 3.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290524
PNG
(CHEMBL404933 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Benzoy...)
Show SMILES CC(C)N(C(=O)c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C36H45N3O9S2/c1-25(2)39(34(41)28-19-13-8-14-20-28)50(45,46)22-21-30-31(48-30)29(23-26-15-9-6-10-16-26)37-33(40)32(36(3,4)49(5,43)44)38-35(42)47-24-27-17-11-7-12-18-27/h6-20,25,29-32H,21-24H2,1-5H3,(H,37,40)(H,38,42)/t29-,30-,31+,32+/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50048053
PNG
(2-Amino-7-(3-trifluoromethyl-cyclohexylmethyl)-3,5...)
Show SMILES Nc1nc2c(CC3CCCC(C3)C(F)(F)F)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C14H17F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h6-7,9,19H,1-5H2,(H3,18,20,21,22)
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 3.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50046219
PNG
(2-Amino-7-(4-chloro-benzyl)-3,5-dihydro-pyrrolo[3,...)
Show SMILES Nc1nc2c(Cc3ccc(Cl)cc3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H11ClN4O/c14-9-3-1-7(2-4-9)5-8-6-16-11-10(8)17-13(15)18-12(11)19/h1-4,6,16H,5H2,(H3,15,17,18,19)
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 3.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against calf spleen Purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50078452
PNG
((S)-3-(2-Amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H](CC(O)=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H13ClN4O3/c16-8-3-1-2-7(4-8)9(5-11(21)22)10-6-18-13-12(10)19-15(17)20-14(13)23/h1-4,6,9,18H,5H2,(H,21,22)(H3,17,19,20,23)/t9-/m0/s1
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 4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM331568
PNG
(N-((S)-2-((3aS,6S,6aS)-6-chloro-3- oxotetrahydro-2...)
Show SMILES Cc1cc(ccn1)-c1ccc(s1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12
Show InChI InChI=1S/C25H28ClN3O4S/c1-14-11-16(9-10-27-14)19-7-8-20(34-19)24(31)28-21(15-5-3-2-4-6-15)25(32)29-12-17(26)23-22(29)18(30)13-33-23/h7-11,15,17,21-23H,2-6,12-13H2,1H3,(H,28,31)/t17-,21-,22+,23+/m0/s1
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 4n/an/an/an/an/an/an/an/a



GRUNENTHAL GMBH

US Patent


Assay Description
Recombinant human cathepsins (CatS, CatK, CatL) were purchased from a Enzo Life Sciences. All assays were carried out in 96-well format using a buffe...

US Patent US9725459 (2017)


BindingDB Entry DOI: 10.7270/Q2JH3P8R
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM331622
PNG
(N-((S)-2-((3aS,6S,6aS)-6-chloro-3- oxotetrahydro-2...)
Show SMILES CCc1cc(ccn1)-c1cnc(s1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12
Show InChI InChI=1S/C25H29ClN4O4S/c1-2-16-10-15(8-9-27-16)19-11-28-24(35-19)23(32)29-20(14-6-4-3-5-7-14)25(33)30-12-17(26)22-21(30)18(31)13-34-22/h8-11,14,17,20-22H,2-7,12-13H2,1H3,(H,29,32)/t17-,20-,21+,22+/m0/s1
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 4n/an/an/an/an/an/an/an/a



GRUNENTHAL GMBH

US Patent


Assay Description
Recombinant human cathepsins (CatS, CatK, CatL) were purchased from a Enzo Life Sciences. All assays were carried out in 96-well format using a buffe...

US Patent US9725459 (2017)


BindingDB Entry DOI: 10.7270/Q2JH3P8R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50408127
PNG
(CHEMBL264609)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1
Show InChI InChI=1S/C31H32FN5O9/c1-4-13-37(16-18-5-8-23-21(14-18)29(43)34-17(2)33-23)19-6-7-20(22(32)15-19)28(42)35-24(9-11-26(38)39)30(44)36(3)25(31(45)46)10-12-27(40)41/h1,5-8,14-15,24-25H,9-13,16H2,2-3H3,(H,35,42)(H,38,39)(H,40,41)(H,45,46)(H,33,34,43)/t24-,25-/m0/s1
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 4n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells

J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50127605
PNG
((1S,2S)-2-(1H-Imidazol-4-yl)-cyclopropylamine | (1...)
Show SMILES N[C@H]1C[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C6H9N3/c7-5-1-4(5)6-2-8-3-9-6/h2-5H,1,7H2,(H,8,9)/t4-,5-/m0/s1
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 4.30n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Affinity against rat Histamine H3 receptor using [3H]-N-alpha-methyl histamine

J Med Chem 46: 1980-8 (2003)


Article DOI: 10.1021/jm020415q
BindingDB Entry DOI: 10.7270/Q2XG9QG6
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50042804
PNG
(2-Amino-7-(3-chloro-benzyl)-3,5-dihydro-pyrrolo[3,...)
Show SMILES Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H11ClN4O/c14-9-3-1-2-7(5-9)4-8-6-16-11-10(8)17-13(15)18-12(11)19/h1-3,5-6,16H,4H2,(H3,15,17,18,19)
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 4.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290526
PNG
(CHEMBL328036 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-...)
Show SMILES CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C34H43N3O8S2/c1-5-37(27-19-13-8-14-20-27)47(42,43)22-21-29-30(45-29)28(23-25-15-9-6-10-16-25)35-32(38)31(34(2,3)46(4,40)41)36-33(39)44-24-26-17-11-7-12-18-26/h6-20,28-31H,5,21-24H2,1-4H3,(H,35,38)(H,36,39)/t28-,29-,30+,31+/m0/s1
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 4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))		BDBM50039549
PNG
(3-(2-Amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyri...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)C(CC#N)c1cccc(Cl)c1
Show InChI InChI=1S/C15H12ClN5O/c16-9-3-1-2-8(6-9)10(4-5-17)11-7-19-13-12(11)20-15(18)21-14(13)22/h1-3,6-7,10,19H,4H2,(H3,18,20,21,22)
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 4.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as subst...

J Med Chem 42: 2422-31 (1999)


Article DOI: 10.1021/jm990037y
BindingDB Entry DOI: 10.7270/Q2CR5SKN
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))		BDBM50127608
PNG
(2-[2-(1H-Imidazol-4-yl)-cyclopropyl]-ethylamine | ...)
Show SMILES NCC[C@H]1C[C@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c9-2-1-6-3-7(6)8-4-10-5-11-8/h4-7H,1-3,9H2,(H,10,11)/t6-,7+/m0/s1
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 4.80n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Affinity against rat Histamine H3 receptor using [3H]-N-alpha-methyl histamine

J Med Chem 46: 1980-8 (2003)


Article DOI: 10.1021/jm020415q
BindingDB Entry DOI: 10.7270/Q2XG9QG6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM331566
PNG
(N-((S)-2-((3aS,6S,6aS)-6-chloro-3- oxotetrahydro-2...)
Show SMILES Fc1cnccc1-c1ccc(s1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12
Show InChI InChI=1S/C24H25ClFN3O4S/c25-15-11-29(21-17(30)12-33-22(15)21)24(32)20(13-4-2-1-3-5-13)28-23(31)19-7-6-18(34-19)14-8-9-27-10-16(14)26/h6-10,13,15,20-22H,1-5,11-12H2,(H,28,31)/t15-,20-,21+,22+/m0/s1
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 5n/an/an/an/an/an/an/an/a



GRUNENTHAL GMBH

US Patent


Assay Description
Recombinant human cathepsins (CatS, CatK, CatL) were purchased from a Enzo Life Sciences. All assays were carried out in 96-well format using a buffe...

US Patent US9725459 (2017)


BindingDB Entry DOI: 10.7270/Q2JH3P8R
More data for this
Ligand-Target Pair
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