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Compile Data Set for Download or QSAR

Found 111 hits with Last Name = 'hegde' and Initial = 'vr'   
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))
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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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
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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3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(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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3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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72n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(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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185n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50291683
PNG
(1-(3,4-Dihydroxy-benzyl)-2-methyl-1,2,3,4-tetrahyd...)
Show SMILES CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3
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350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50291681
PNG
(2,3-Dihydro-1H-indol-5-ol | CHEMBL19331)
Show SMILES Oc1ccc2NCCc2c1
Show InChI InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9-10H,3-4H2
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50450614
PNG
(CHEMBL2303762)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(CC3NCCc4cc(O)c(O)cc34)cc2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H27NO8/c24-10-18-19(27)20(28)21(29)22(31-18)30-13-3-1-11(2-4-13)7-15-14-9-17(26)16(25)8-12(14)5-6-23-15/h1-4,8-9,15,18-29H,5-7,10H2/t15?,18-,19+,20-,21-,22+/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50291683
PNG
(1-(3,4-Dihydroxy-benzyl)-2-methyl-1,2,3,4-tetrahyd...)
Show SMILES CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3
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1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027331
PNG
(1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquino...)
Show SMILES Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O
Show InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
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2.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50242856
PNG
((1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquin...)
Show SMILES Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1 |r|
Show InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1
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3.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50027331
PNG
(1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquino...)
Show SMILES Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O
Show InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
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3.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50242856
PNG
((1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquin...)
Show SMILES Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1 |r|
Show InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1
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3.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50120316
PNG
(CHEMBL2367887 | Triterpene Glycoside analogue)
Show SMILES CO[C@H]1[C@H](O)[C@@H](CO)OC(O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CCC6C5=C[C@H](O)C57C(CC[C@@]65C)[C@](C)(CCCC(C)C)OC7=O)C4(C)C)[C@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)C(OC6O[C@H](CO)[C@@H](O)C(OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O |t:35|
Show InChI InChI=1S/C67H110O32/c1-26(2)12-11-17-66(8)36-15-19-65(7)28-13-14-35-63(4,5)38(16-18-64(35,6)29(28)20-37(72)67(36,65)62(84)99-66)94-61-55(43(77)34(25-87-61)93-57-48(82)53(41(75)32(23-70)89-57)96-58-46(80)51(85-9)39(73)30(21-68)90-58)98-56-45(79)44(78)50(27(3)88-56)95-60-49(83)54(42(76)33(24-71)92-60)97-59-47(81)52(86-10)40(74)31(22-69)91-59/h20,26-28,30-61,68-83H,11-19,21-25H2,1-10H3/t27-,28?,30-,31-,32-,33-,34-,35?,36?,37+,38+,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,51+,52?,53+,54?,55-,56+,57+,58?,59?,60+,61+,64-,65+,66+,67?/m1/s1
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5.10E+3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human CCR5 chemokine receptor (CCR5) expressed in CHO cells


Bioorg Med Chem Lett 12: 3203-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MG7NVR
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50291684
PNG
(1-Methyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol ...)
Show SMILES CC1NCCc2cc(O)c(O)cc12
Show InChI InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
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5.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50291684
PNG
(1-Methyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol ...)
Show SMILES CC1NCCc2cc(O)c(O)cc12
Show InChI InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
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6.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50291681
PNG
(2,3-Dihydro-1H-indol-5-ol | CHEMBL19331)
Show SMILES Oc1ccc2NCCc2c1
Show InChI InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9-10H,3-4H2
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9.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50450614
PNG
(CHEMBL2303762)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(CC3NCCc4cc(O)c(O)cc34)cc2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H27NO8/c24-10-18-19(27)20(28)21(29)22(31-18)30-13-3-1-11(2-4-13)7-15-14-9-17(26)16(25)8-12(14)5-6-23-15/h1-4,8-9,15,18-29H,5-7,10H2/t15?,18-,19+,20-,21-,22+/m1/s1
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1.14E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM29135
PNG
(CHEMBL11608 | cid_5610 | p-Tyramine | tyramine)
Show SMILES NCCc1ccc(O)cc1
Show InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
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>1.70E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50120315
PNG
(CHEMBL2367888 | Triterpene Glycoside analogue)
Show SMILES C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO[C@H]2O[C@H]2CC[C@@]3(C)C(CCC4C3=C[C@H](O)C35C(=O)O[C@@](C)(C6CCC(C)(C)O6)[C@@]3(O)CC[C@@]45C)C2(C)C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |t:24|
Show InChI InChI=1S/C47H74O19/c1-20-29(50)32(53)34(55)37(60-20)64-36-31(52)24(62-38-35(56)33(54)30(51)23(18-48)61-38)19-59-39(36)63-27-12-14-43(6)22-17-26(49)47-40(57)66-45(8,28-11-13-41(2,3)65-28)46(47,58)16-15-44(47,7)21(22)9-10-25(43)42(27,4)5/h17,20-21,23-39,48-56,58H,9-16,18-19H2,1-8H3/t20-,21?,23-,24-,25?,26+,27+,28?,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,43-,44+,45+,46+,47?/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human CCR5 chemokine receptor (CCR5) expressed in CHO cells


Bioorg Med Chem Lett 12: 3203-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MG7NVR
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM29135
PNG
(CHEMBL11608 | cid_5610 | p-Tyramine | tyramine)
Show SMILES NCCc1ccc(O)cc1
Show InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
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>3.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50292438
PNG
(1,-(4-amino-5-oxotridecane-1,13-diyl)diguanidine |...)
Show SMILES [#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M2 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50292438
PNG
(1,-(4-amino-5-oxotridecane-1,13-diyl)diguanidine |...)
Show SMILES [#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M1 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50292438
PNG
(1,-(4-amino-5-oxotridecane-1,13-diyl)diguanidine |...)
Show SMILES [#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M4 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306888
PNG
(4,6-dimethoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline...)
Show SMILES COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
Show InChI InChI=1S/C13H13N3O2/c1-7-11-12(18-3)9-6-8(17-2)4-5-10(9)14-13(11)16-15-7/h4-6H,1-3H3,(H,14,15,16)
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n/an/a 20n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306874
PNG
(8-Hydroxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo[...)
Show SMILES Oc1cccc2c1cc1NC(=O)c3cc4OCOc4c2c13
Show InChI InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
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n/an/a 35n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50123449
PNG
(CHEMBL437996 | Chloropeptin II | ISOCOMPLESTATIN)
Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r|
Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)
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n/an/a 130n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovine serum (FBS); Range is 0.13-0.5 uM


Bioorg Med Chem Lett 13: 573-5 (2003)


BindingDB Entry DOI: 10.7270/Q2416XK8
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50366855
PNG
(CHEMBL525803 | Chloropeptin)
Show SMILES CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3cccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c(O)c(Cl)c4)C1=O)c[nH]c35)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovine serum (FBS); Range is 0.13-0.5 uM


Bioorg Med Chem Lett 13: 573-5 (2003)


BindingDB Entry DOI: 10.7270/Q2416XK8
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50123450
PNG
(CHEMBL3143464 | CHEMBL412226 | Chloropeptin I anal...)
Show SMILES CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3ccc5c(C[C@@H](NC(=O)C(O)(CC(C)=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c(O)c(Cl)c4)C1=O)c[nH]c5c3)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C64H51Cl6N7O16/c1-26(78)24-64(92,34-22-43(69)56(83)44(70)23-34)63(91)72-46-20-33-25-71-45-19-29(7-12-37(33)45)38-14-30-21-48(53(38)80)93-36-10-3-27(4-11-36)13-47(58(85)76-52(62(89)90)28-5-8-35(79)9-6-28)77(2)61(88)51(32-17-41(67)55(82)42(68)18-32)75-60(87)49(30)74-59(86)50(73-57(46)84)31-15-39(65)54(81)40(66)16-31/h3-12,14-19,21-23,25,46-47,49-52,71,79-83,92H,13,20,24H2,1-2H3,(H,72,91)(H,73,84)(H,74,86)(H,75,87)(H,76,85)(H,89,90)
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n/an/a 130n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovine serum (FBS); Range is 0.13-0.5 uM


Bioorg Med Chem Lett 13: 573-5 (2003)


BindingDB Entry DOI: 10.7270/Q2416XK8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 140n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 140n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 200n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50306888
PNG
(4,6-dimethoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline...)
Show SMILES COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
Show InChI InChI=1S/C13H13N3O2/c1-7-11-12(18-3)9-6-8(17-2)4-5-10(9)14-13(11)16-15-7/h4-6H,1-3H3,(H,14,15,16)
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n/an/a 200n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50306874
PNG
(8-Hydroxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo[...)
Show SMILES Oc1cccc2c1cc1NC(=O)c3cc4OCOc4c2c13
Show InChI InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
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n/an/a 214n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 214n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50070315
PNG
((3S,9S)-9-Benzyl-3-isobutyl-6-methyl-13-(1-methyl-...)
Show SMILES CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Show InChI InChI=1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18?,19-,21-,22-,23?/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against cholesteryl ester transfer protein


Bioorg Med Chem Lett 8: 1277-80 (1999)


BindingDB Entry DOI: 10.7270/Q25X282F
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135740
PNG
(2,3,4,5,6,7,14,15-octahydroxy-13-(5-hydroxy-4-oxo-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)OC[C@H]2O[C@H]1Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C35H28O17/c36-16-6-13(7-21-25(16)17(37)10-20(50-21)12-4-2-1-3-5-12)49-35-31(45)30(44)32-22(51-35)11-48-33(46)14-8-18(38)26(40)28(42)23(14)24-15(34(47)52-32)9-19(39)27(41)29(24)43/h1-9,20,22,30-32,35-36,38-45H,10-11H2
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n/an/a 300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound evaluated in the HCV NS3 protease activity assay


Bioorg Med Chem Lett 13: 2925-8 (2003)


BindingDB Entry DOI: 10.7270/Q2HX1C2D
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135739
PNG
(13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-2,...)
Show SMILES [H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2 |r|
Show InChI InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2
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n/an/a 800n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound evaluated in the HCV NS3 protease assay


Bioorg Med Chem Lett 13: 2925-8 (2003)


BindingDB Entry DOI: 10.7270/Q2HX1C2D
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50292439
PNG
(CHEMBL479224 | N-(1,13-diguanidino-5-oxotridecan-4...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
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n/an/a 910n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M4 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50292439
PNG
(CHEMBL479224 | N-(1,13-diguanidino-5-oxotridecan-4...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
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n/an/a 960n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M2 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50291681
PNG
(2,3-Dihydro-1H-indol-5-ol | CHEMBL19331)
Show SMILES Oc1ccc2NCCc2c1
Show InChI InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9-10H,3-4H2
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n/an/a 1.03E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against binding of [3H]spiperone to human D2 dopaminergic receptor


Bioorg Med Chem Lett 7: 1207-1212 (1997)


Article DOI: 10.1016/S0960-894X(97)00194-7
BindingDB Entry DOI: 10.7270/Q2CJ8F0Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306869
PNG
(8-Methoxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo[...)
Show SMILES COc1cccc2c1cc1NC(=O)c3cc4OCOc4c2c13
Show InChI InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50292439
PNG
(CHEMBL479224 | N-(1,13-diguanidino-5-oxotridecan-4...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
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n/an/a 1.41E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M1 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50306874
PNG
(8-Hydroxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo[...)
Show SMILES Oc1cccc2c1cc1NC(=O)c3cc4OCOc4c2c13
Show InChI InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
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n/an/a 1.42E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 1.42E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50306874
PNG
(8-Hydroxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo[...)
Show SMILES Oc1cccc2c1cc1NC(=O)c3cc4OCOc4c2c13
Show InChI InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
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n/an/a 2.14E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of AUR2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 2.14E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Aurora 2 kinase


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306877
PNG
(10-Hydroxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo...)
Show SMILES Oc1ccc2cc3NC(=O)c4cc5OCOc5c(c34)c2c1
Show InChI InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19)
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n/an/a 2.15E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
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