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Compile Data Set for Download or QSAR

Found 834 hits with Last Name = 'ife' and Initial = 'rj'   
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
LDL-associated phospholipase A2


(Homo sapiens)
BDBM50117772
PNG
(CHEMBL10921 | N-(2-Diethylamino-ethyl)-2-[2-(4-flu...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C38H40F4N6O2S/c1-4-46(5-2)18-19-47(23-27-6-10-30(11-7-27)31-12-14-33(15-13-31)38(40,41)42)35(49)25-48-24-32(20-29-21-43-45(3)22-29)36(50)44-37(48)51-26-28-8-16-34(39)17-9-28/h6-17,21-22,24H,4-5,18-20,23,25-26H2,1-3H3
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0.0300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Steady state and transient kinetics to a freely reversible, non-covalently bound, human recombinant Phospholipase A2 (rhLp-PLA2) was determined


Citation and Details
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
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0.0800 -57.1n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)

More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens)
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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0.110n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Lp-PLA2 by mechanistic studies


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM8337
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
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0.110 -56.3n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)

More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM8339
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1
Show InChI InChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
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0.190 -54.9n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)

More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM8338
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F
Show InChI InChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
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0.950 -51.0n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
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5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8337
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
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5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096393
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1COCC1=O
Show InChI InChI=1S/C19H22N2O4S/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14-/m0/s1
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7n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19815
PNG
((2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C20H24N2O4S/c1-12(2)9-15(19(24)21-14-7-8-26-11-16(14)23)22-20(25)18-10-13-5-3-4-6-17(13)27-18/h3-6,10,12,14-15H,7-9,11H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-/m0/s1
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8n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096392
PNG
((S)-2-[2-(3,4-Dimethoxy-phenyl)-acetylamino]-4-met...)
Show SMILES COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NC2CCOCC2=O)cc1OC
Show InChI InChI=1S/C21H30N2O6/c1-13(2)9-16(21(26)23-15-7-8-29-12-17(15)24)22-20(25)11-14-5-6-18(27-3)19(10-14)28-4/h5-6,10,13,15-16H,7-9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t15?,16-/m0/s1
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096383
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C19H22N2O4S/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14?/m0/s1
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11n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096383
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C19H22N2O4S/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14?/m0/s1
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11n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096397
PNG
(CHEMBL293694 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1COCC1=O
Show InChI InChI=1S/C21H24N2O4/c1-13(2)9-17(21(26)23-18-11-27-12-19(18)24)22-20(25)16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18H,9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
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14n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096396
PNG
(CHEMBL292937 | Quinoline-2-carboxylic acid [(S)-3-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1COCC1=O
Show InChI InChI=1S/C20H23N3O4/c1-12(2)9-16(20(26)23-17-10-27-11-18(17)24)22-19(25)15-8-7-13-5-3-4-6-14(13)21-15/h3-8,12,16-17H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
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15n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096371
PNG
(4-tert-Butyl-N-[(S)-3-methyl-1-(4-oxo-tetrahydro-f...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)NC1COCC1=O
Show InChI InChI=1S/C21H30N2O4/c1-13(2)10-16(20(26)23-17-11-27-12-18(17)24)22-19(25)14-6-8-15(9-7-14)21(3,4)5/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,25)(H,23,26)/t16-,17?/m0/s1
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15n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096373
PNG
(Biphenyl-4-carboxylic acid [(S)-3-methyl-1-(4-oxo-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C23H26N2O4/c1-15(2)12-19(23(28)25-20-13-29-14-21(20)26)24-22(27)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3,(H,24,27)(H,25,28)/t19-,20?/m0/s1
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19n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096398
PNG
(CHEMBL303555 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C22H26N2O4/c1-14(2)11-19(22(27)23-18-9-10-28-13-20(18)25)24-21(26)17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19H,9-11,13H2,1-2H3,(H,23,27)(H,24,26)/t18?,19-/m0/s1
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32n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096380
PNG
(1H-Indole-6-carboxylic acid [(S)-3-methyl-1-(4-oxo...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C19H23N3O4/c1-11(2)7-15(19(25)22-16-9-26-10-17(16)23)21-18(24)13-4-3-12-5-6-20-14(12)8-13/h3-6,8,11,15-16,20H,7,9-10H2,1-2H3,(H,21,24)(H,22,25)/t15-,16?/m0/s1
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38n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50103142
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{4-[(R)-3-((2S,7aS)-...)
Show SMILES Oc1ccc2[nH]cc([C@H]3C[C@@H]4CC[C@H](C3)N4C[C@H]3CC[C@H](CC3)NC(=O)\C=C\c3ccc(Cl)c(Cl)c3)c2c1
Show InChI InChI=1S/C31H35Cl2N3O2/c32-28-10-3-19(13-29(28)33)4-12-31(38)35-22-5-1-20(2-6-22)18-36-23-7-8-24(36)15-21(14-23)27-17-34-30-11-9-25(37)16-26(27)30/h3-4,9-13,16-17,20-24,34,37H,1-2,5-8,14-15,18H2,(H,35,38)/b12-4+/t20-,21-,22+,23-,24+
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound for C-C chemokine receptor type 2B was determined


Citation and Details
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens)
BDBM50085629
PNG
(2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-(1-m...)
Show SMILES Cn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1=O
Show InChI InChI=1S/C25H28ClN3O3S/c1-29-13-12-18(16-23(29)31)15-20-17-27-25(28-24(20)32)33-14-6-4-2-3-5-7-22(30)19-8-10-21(26)11-9-19/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28,32)
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41n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Lipoprotein-associated phospholipase A2 (Lp-PLA2)


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19804
PNG
((2S)-4-methyl-N-(4-oxooxolan-3-yl)-2-(quinolin-2-y...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C20H23N3O4/c1-12(2)9-16(20(26)23-17-10-27-11-18(17)24)22-19(25)15-8-7-13-5-3-4-6-14(13)21-15/h3-8,12,16-17H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17?/m0/s1
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44n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound at C-C chemokine receptor type 2 was determined


J Med Chem 46: 4070-86 (2003)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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50n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity against C-C chemokine receptor type 2


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096366
PNG
(Benzofuran-2-carboxylic acid [(S)-3-methyl-1-(4-ox...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C19H22N2O5/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14?/m0/s1
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53n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19797
PNG
(CHEMBL301683 | acyclic alkoxymethyl ketone inhibit...)
Show SMILES COCC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O5/c1-13(2)10-16(18(23)20-14(3)17(22)12-25-4)21-19(24)26-11-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,16-/m0/s1
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60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19797
PNG
(CHEMBL301683 | acyclic alkoxymethyl ketone inhibit...)
Show SMILES COCC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O5/c1-13(2)10-16(18(23)20-14(3)17(22)12-25-4)21-19(24)26-11-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,16-/m0/s1
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60n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096370
PNG
(CHEMBL59115 | Naphthalene-2-carboxylic acid [(S)-3...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C21H24N2O4/c1-13(2)9-17(21(26)23-18-11-27-12-19(18)24)22-20(25)16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18H,9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t17-,18?/m0/s1
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61n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096374
PNG
(4-Isopropyl-N-[(S)-3-methyl-1-(4-oxo-tetrahydro-fu...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)C(C)C)C(=O)NC1COCC1=O
Show InChI InChI=1S/C20H28N2O4/c1-12(2)9-16(20(25)22-17-10-26-11-18(17)23)21-19(24)15-7-5-14(6-8-15)13(3)4/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,21,24)(H,22,25)/t16-,17?/m0/s1
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64n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096394
PNG
(Benzo[b]thiophene-2-carboxylic acid [(R)-3-methyl-...)
Show SMILES CC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1COCC1=O
Show InChI InChI=1S/C19H22N2O4S/c1-11(2)7-13(18(23)21-14-9-25-10-15(14)22)20-19(24)17-8-12-5-3-4-6-16(12)26-17/h3-6,8,11,13-14H,7,9-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14-/m1/s1
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68n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19815
PNG
((2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C20H24N2O4S/c1-12(2)9-15(19(24)21-14-7-8-26-11-16(14)23)22-20(25)18-10-13-5-3-4-6-17(13)27-18/h3-6,10,12,14-15H,7-9,11H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-/m0/s1
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70n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50233075
PNG
(3-(3,4-dichlorophenyl)-N-((1s,4s)-4-((4-(5-hydroxy...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(C[C@H]4CC[C@H](CC4)NC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C29H33Cl2N3O2/c30-26-8-3-19(15-27(26)31)4-10-29(36)33-22-5-1-20(2-6-22)18-34-13-11-21(12-14-34)25-17-32-28-9-7-23(35)16-24(25)28/h3-4,7-10,15-17,20-22,32,35H,1-2,5-6,11-14,18H2,(H,33,36)/b10-4+/t20-,22+
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79n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091449
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-methanesulf...)
Show SMILES CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C28H34Cl2N4O3S/c1-38(36,37)33-22-7-9-27-23(18-22)24(19-32-27)21-11-15-34(16-12-21)14-4-2-3-13-31-28(35)10-6-20-5-8-25(29)26(30)17-20/h5-10,17-19,21,32-33H,2-4,11-16H2,1H3,(H,31,35)/b10-6+
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79n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity against C-C chemokine receptor type 2


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50233073
PNG
(CHEMBL399472 | N-((1s,4s)-4-((4-(1H-indol-3-yl)pip...)
Show SMILES Clc1ccc(\C=C\C(=O)N[C@@H]2CC[C@H](CN3CCC(CC3)c3c[nH]c4ccccc34)CC2)cc1Cl
Show InChI InChI=1S/C29H33Cl2N3O/c30-26-11-7-20(17-27(26)31)8-12-29(35)33-23-9-5-21(6-10-23)19-34-15-13-22(14-16-34)25-18-32-28-4-2-1-3-24(25)28/h1-4,7-8,11-12,17-18,21-23,32H,5-6,9-10,13-16,19H2,(H,33,35)/b12-8+/t21-,23+
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50233075
PNG
(3-(3,4-dichlorophenyl)-N-((1s,4s)-4-((4-(5-hydroxy...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(C[C@H]4CC[C@H](CC4)NC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C29H33Cl2N3O2/c30-26-8-3-19(15-27(26)31)4-10-29(36)33-22-5-1-20(2-6-22)18-34-13-11-21(12-14-34)25-17-32-28-9-7-23(35)16-24(25)28/h3-4,7-10,15-17,20-22,32,35H,1-2,5-6,11-14,18H2,(H,33,36)/b10-4+/t20-,22+
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126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19798
PNG
(3-amidotetrahydrofuran-4-one, 3 | CHEMBL61805 | be...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C18H24N2O5/c1-12(2)8-14(17(22)19-15-10-24-11-16(15)21)20-18(23)25-9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15?/m0/s1
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140n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096391
PNG
(CHEMBL58567 | N-[(S)-3-Methyl-1-(4-oxo-tetrahydro-...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C17H22N2O4/c1-11(2)8-13(17(22)19-14-9-23-10-15(14)20)18-16(21)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14?/m0/s1
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180n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50096389
PNG
(Benzo[b]thiophene-2-carboxylic acid [(S)-1-(4-oxo-...)
Show SMILES CCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C18H20N2O4S/c1-2-5-12(17(22)20-13-9-24-10-14(13)21)19-18(23)16-8-11-6-3-4-7-15(11)25-16/h3-4,6-8,12-13H,2,5,9-10H2,1H3,(H,19,23)(H,20,22)/t12-,13?/m0/s1
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190n/an/an/an/an/an/an/an/a



Smith Kline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human cysteine protease, cathepsin K.


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066694
PNG
((S)-2-[(R)-7-(3-Chloro-9H-fluoren-9-yl)-2-hydroxy-...)
Show SMILES O[C@H](CCCCCC1c2ccccc2-c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H27ClO6/c25-15-10-11-20-18(17-8-4-5-9-19(17)21(20)12-15)7-3-1-2-6-16(26)13-24(31,23(29)30)14-22(27)28/h4-5,8-12,16,18,26,31H,1-3,6-7,13-14H2,(H,27,28)(H,29,30)/t16-,18?,24+/m1/s1
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220n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091457
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-2-m...)
Show SMILES Cc1[nH]c2ccc(O)cc2c1C1CCN(CCCCCNC(=O)\C=C\c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C28H33Cl2N3O2/c1-19-28(23-18-22(34)7-9-26(23)32-19)21-11-15-33(16-12-21)14-4-2-3-13-31-27(35)10-6-20-5-8-24(29)25(30)17-20/h5-10,17-18,21,32,34H,2-4,11-16H2,1H3,(H,31,35)/b10-6+
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234n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity against C-C chemokine receptor type 2


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50103141
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[(1R,5S)-3-(5-hyd...)
Show SMILES Oc1ccc2[nH]cc(C3C[C@@H]4CC[C@H](C3)N4CCCCCNC(=O)\C=C\c3ccc(Cl)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H33Cl2N3O2/c30-26-9-4-19(14-27(26)31)5-11-29(36)32-12-2-1-3-13-34-21-6-7-22(34)16-20(15-21)25-18-33-28-10-8-23(35)17-24(25)28/h4-5,8-11,14,17-18,20-22,33,35H,1-3,6-7,12-13,15-16H2,(H,32,36)/b11-5+/t20?,21-,22+
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251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Na/K-ATPase


(Sus scrofa (Pig))
BDBM50001247
PNG
(8-Methoxy-4-o-tolylamino-quinoline-3-carboxylic ac...)
Show SMILES CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C
Show InChI InChI=1S/C20H20N2O3/c1-4-25-20(23)15-12-21-19-14(9-7-11-17(19)24-3)18(15)22-16-10-6-5-8-13(16)2/h5-12H,4H2,1-3H3,(H,21,22)
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290n/an/an/an/an/an/an/an/a



Smith Kline & French Research Ltd.

Curated by ChEMBL


Assay Description
Binding affinity of compound towards H+/K+ ATPase for activation was determined


Citation and Details
More data for this
Ligand-Target Pair
Na/K-ATPase


(Sus scrofa (Pig))
BDBM50013228
PNG
(6-Methoxy-4-methyl-1-o-tolyl-2,3-dihydro-1H-pyrrol...)
Show SMILES COc1cccc2c3N(CCc3c(C)nc12)c1ccccc1C
Show InChI InChI=1S/C20H20N2O/c1-13-7-4-5-9-17(13)22-12-11-15-14(2)21-19-16(20(15)22)8-6-10-18(19)23-3/h4-10H,11-12H2,1-3H3
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290n/an/an/an/an/an/an/an/a



Smith Kline & French Research Ltd.

Curated by ChEMBL


Assay Description
Binding affinity of compound towards H+/K+ ATPase for activation was determined


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066677
PNG
((S)-2-{(R)-8-[4-Chloro-2-(3,4-dimethyl-pyrrol-1-yl...)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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300n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066677
PNG
((S)-2-{(R)-8-[4-Chloro-2-(3,4-dimethyl-pyrrol-1-yl...)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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300n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091454
PNG
((E)-3-(4-Bromo-phenyl)-N-{5-[4-(1H-indol-3-yl)-pip...)
Show SMILES Brc1ccc(\C=C\C(=O)NCCCCCN2CCC(CC2)c2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C27H32BrN3O/c28-23-11-8-21(9-12-23)10-13-27(32)29-16-4-1-5-17-31-18-14-22(15-19-31)25-20-30-26-7-3-2-6-24(25)26/h2-3,6-13,20,22,30H,1,4-5,14-19H2,(H,29,32)/b13-10+
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350n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity against C-C chemokine receptor type 2


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091461
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(4-hydroxy-1H-...)
Show SMILES Oc1cccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c12
Show InChI InChI=1S/C27H31Cl2N3O2/c28-22-9-7-19(17-23(22)29)8-10-26(34)30-13-2-1-3-14-32-15-11-20(12-16-32)21-18-31-24-5-4-6-25(33)27(21)24/h4-10,17-18,20,31,33H,1-3,11-16H2,(H,30,34)/b10-8+
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360n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity against C-C chemokine receptor type 2


Citation and Details
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091451
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(6-hydroxy-1H-...)
Show SMILES Oc1ccc2c(c[nH]c2c1)C1CCN(CCCCCNC(=O)\C=C\c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-8-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-17-21(33)6-7-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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360n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity against C-C chemokine receptor type 2


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066673
PNG
((S)-2-[(R)-7-(5-Chloro-2-phenyl-indol-1-yl)-2-hydr...)
Show SMILES O[C@H](CCCCCn1c(cc2cc(Cl)ccc12)-c1ccccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H28ClNO6/c26-19-10-11-21-18(13-19)14-22(17-7-3-1-4-8-17)27(21)12-6-2-5-9-20(28)15-25(33,24(31)32)16-23(29)30/h1,3-4,7-8,10-11,13-14,20,28,33H,2,5-6,9,12,15-16H2,(H,29,30)(H,31,32)/t20-,25+/m1/s1
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370n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
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