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Compile Data Set for Download or QSAR

Found 1199 hits with Last Name = 'li' and Initial = 'sw'   
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
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50369383
PNG
(CHEMBL1788222)
Show SMILES COc1ccccc1N1CCN(C[C@H]2CN=C3N2C(=O)Nc2ccccc32)CC1 |r,c:16|
Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,16H,10-15H2,1H3,(H,24,28)/t16-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1A adrenergic receptorof rat submaxillary gland membranes


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50066109
PNG
(3-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-2,6-...)
Show SMILES COc1ccccc1N1CCN(CC2CN=C3N2C(=O)Nc2ccccc32)CC1 |c:16|
Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,16H,10-15H2,1H3,(H,24,28)
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0.260n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1A adrenergic receptorof rat submaxillary gland membranes


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
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0.260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50369383
PNG
(CHEMBL1788222)
Show SMILES COc1ccccc1N1CCN(C[C@H]2CN=C3N2C(=O)Nc2ccccc32)CC1 |r,c:16|
Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,16H,10-15H2,1H3,(H,24,28)/t16-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50040253
PNG
(3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C21H24N4O3/c1-28-19-9-5-4-8-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-6-2-3-7-17(16)22-21(25)27/h2-9H,10-15H2,1H3,(H,22,27)
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0.5n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1A adrenergic receptorof rat submaxillary gland membranes


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter


Bioorg Med Chem Lett 19: 6018-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50040260
PNG
(2-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-2,6-...)
Show SMILES COc1ccccc1N1CCN(CC2CN3C(=N2)c2ccccc2NC3=O)CC1 |c:17|
Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,16H,10-15H2,1H3,(H,24,28)
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0.650n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1A adrenergic receptorof rat submaxillary gland membranes


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50066109
PNG
(3-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-2,6-...)
Show SMILES COc1ccccc1N1CCN(CC2CN=C3N2C(=O)Nc2ccccc32)CC1 |c:16|
Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,16H,10-15H2,1H3,(H,24,28)
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0.670n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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0.700n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate by Lineweaver-Burk plot analysis in prese...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
BindingDB Entry DOI: 10.7270/Q2Q52RCN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
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0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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0.770n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of TTK (unknown origin) by double reciprocal plot analysis in presence of ATP


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Vasopressin receptor


(RAT)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter


Bioorg Med Chem Lett 19: 6018-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50040253
PNG
(3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C21H24N4O3/c1-28-19-9-5-4-8-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-6-2-3-7-17(16)22-21(25)27/h2-9H,10-15H2,1H3,(H,22,27)
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1.10n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50369382
PNG
(CHEMBL1788223)
Show SMILES COc1ccccc1N1CCN(C[C@H]2CN=C3N2C(SC)=Nc2ccccc32)CC1 |r,c:16,22|
Show InChI InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3/t17-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50369382
PNG
(CHEMBL1788223)
Show SMILES COc1ccccc1N1CCN(C[C@H]2CN=C3N2C(SC)=Nc2ccccc32)CC1 |r,c:16,22|
Show InChI InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3/t17-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1A adrenergic receptorof rat submaxillary gland membranes


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50369382
PNG
(CHEMBL1788223)
Show SMILES COc1ccccc1N1CCN(C[C@H]2CN=C3N2C(SC)=Nc2ccccc32)CC1 |r,c:16,22|
Show InChI InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3/t17-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1A adrenergic receptorof rat submaxillary gland membranes


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309061
PNG
(CHEMBL591541 | N-(((3R,6S)-1-(4-chlorophenyl)-6-(2...)
Show SMILES Clc1ccc(cc1)N1C[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC[C@H]1c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C28H25Cl3N2O2S/c29-21-9-12-23(13-10-21)33-18-19(8-15-27(33)25-14-11-22(30)16-26(25)31)17-32-36(34,35)28-7-3-5-20-4-1-2-6-24(20)28/h1-7,9-14,16,19,27,32H,8,15,17-18H2/t19-,27-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM3033
PNG
(3-{23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0...)
Show SMILES Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12
Show InChI InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
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3.40n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309042
PNG
(CHEMBL589985 | N-(2-(1-(4-chlorophenyl)-6-(2,4-dic...)
Show SMILES Clc1ccc(cc1)N1CC(CCNS(=O)(=O)C2CC2)CCC1c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H25Cl3N2O2S/c23-16-2-5-18(6-3-16)27-14-15(11-12-26-30(28,29)19-7-8-19)1-10-22(27)20-9-4-17(24)13-21(20)25/h2-6,9,13,15,19,22,26H,1,7-8,10-12,14H2
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309047
PNG
(CHEMBL591352 | N-(2-((3S,6S)-1-(4-chlorophenyl)-6-...)
Show SMILES Clc1ccc(cc1)N1C[C@H](CCNS(=O)(=O)C2CC2)CC[C@H]1c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C22H25Cl3N2O2S/c23-16-2-5-18(6-3-16)27-14-15(11-12-26-30(28,29)19-7-8-19)1-10-22(27)20-9-4-17(24)13-21(20)25/h2-6,9,13,15,19,22,26H,1,7-8,10-12,14H2/t15-,22-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50369382
PNG
(CHEMBL1788223)
Show SMILES COc1ccccc1N1CCN(C[C@H]2CN=C3N2C(SC)=Nc2ccccc32)CC1 |r,c:16,22|
Show InChI InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3/t17-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309046
PNG
(CHEMBL591994 | N-(2-((3S,6S)-1-(4-chlorophenyl)-6-...)
Show SMILES Clc1ccc(cc1)N1C[C@H](CCNS(=O)(=O)c2ccc(cc2)C#N)CC[C@H]1c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H24Cl3N3O2S/c27-20-4-7-22(8-5-20)32-17-19(3-12-26(32)24-11-6-21(28)15-25(24)29)13-14-31-35(33,34)23-9-1-18(16-30)2-10-23/h1-2,4-11,15,19,26,31H,3,12-14,17H2/t19-,26-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin)


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309049
PNG
(CHEMBL591542 | N-(((3S,6S)-1-(4-chlorophenyl)-6-(2...)
Show SMILES Clc1ccc(cc1)N1C[C@H](CNC(=O)c2ccc(cc2)C#N)CC[C@H]1c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H22Cl3N3O/c27-20-6-9-22(10-7-20)32-16-18(3-12-25(32)23-11-8-21(28)13-24(23)29)15-31-26(33)19-4-1-17(14-30)2-5-19/h1-2,4-11,13,18,25H,3,12,15-16H2,(H,31,33)/t18-,25-/m0/s1
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309043
PNG
(CHEMBL591067 | N-(2-((3S,6S)-1-(4-chlorophenyl)-6-...)
Show SMILES Clc1ccc(cc1)N1C[C@H](CCNC(=O)c2ccc(cc2)C#N)CC[C@H]1c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C27H24Cl3N3O/c28-21-6-9-23(10-7-21)33-17-19(3-12-26(33)24-11-8-22(29)15-25(24)30)13-14-32-27(34)20-4-1-18(16-31)2-5-20/h1-2,4-11,15,19,26H,3,12-14,17H2,(H,32,34)/t19-,26-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50040260
PNG
(2-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-2,6-...)
Show SMILES COc1ccccc1N1CCN(CC2CN3C(=N2)c2ccccc2NC3=O)CC1 |c:17|
Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,16H,10-15H2,1H3,(H,24,28)
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5.5n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309045
PNG
(CHEMBL603529 | N-(2-((3S,6S)-1-(4-chlorophenyl)-6-...)
Show SMILES Clc1ccc(cc1)N1C[C@H](CCNS(=O)(=O)c2cccnc2)CC[C@H]1c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C24H24Cl3N3O2S/c25-18-4-7-20(8-5-18)30-16-17(3-10-24(30)22-9-6-19(26)14-23(22)27)11-13-29-33(31,32)21-2-1-12-28-15-21/h1-2,4-9,12,14-15,17,24,29H,3,10-11,13,16H2/t17-,24-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309050
PNG
(CHEMBL591540 | N-(((3R,6S)-1-(4-chlorophenyl)-6-(2...)
Show SMILES Clc1ccc(cc1)N1C[C@H](CNS(=O)(=O)c2cccnc2)CC[C@H]1c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C23H22Cl3N3O2S/c24-17-4-7-19(8-5-17)29-15-16(13-28-32(30,31)20-2-1-11-27-14-20)3-10-23(29)21-9-6-18(25)12-22(21)26/h1-2,4-9,11-12,14,16,23,28H,3,10,13,15H2/t16-,23-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309030
PNG
((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-...)
Show SMILES CC(C)CNS(=O)(=O)[C@@H]1CC[C@H](N(C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C21H25Cl3N2O2S/c1-14(2)12-25-29(27,28)18-8-10-21(19-9-5-16(23)11-20(19)24)26(13-18)17-6-3-15(22)4-7-17/h3-7,9,11,14,18,21,25H,8,10,12-13H2,1-2H3/t18-,21+/m1/s1
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6.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392836
PNG
(CHEMBL2151141)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:24|
Show InChI InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309041
PNG
(CHEMBL601936 | tert-butyl 4-(((3S,6S)-1-(4-chlorop...)
Show SMILES CC(C)(C)OC(=O)N1CCN(C[C@@H]2CC[C@H](N(C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1 |r|
Show InChI InChI=1S/C27H34Cl3N3O2/c1-27(2,3)35-26(34)32-14-12-31(13-15-32)17-19-4-11-25(23-10-7-21(29)16-24(23)30)33(18-19)22-8-5-20(28)6-9-22/h5-10,16,19,25H,4,11-15,17-18H2,1-3H3/t19-,25-/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392837
PNG
(CHEMBL2151182)
Show SMILES CC#Cc1cncc(c1)-c1cc(c(Cl)s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(16(19)25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309027
PNG
((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-...)
Show SMILES CC(C)CCNS(=O)(=O)[C@@H]1CC[C@H](N(C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C22H27Cl3N2O2S/c1-15(2)11-12-26-30(28,29)19-8-10-22(20-9-5-17(24)13-21(20)25)27(14-19)18-6-3-16(23)4-7-18/h3-7,9,13,15,19,22,26H,8,10-12,14H2,1-2H3/t19-,22+/m1/s1
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9.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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11n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin)


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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11n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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11n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309036
PNG
(1-(4-(((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorop...)
Show SMILES CC(C)(C)CC(=O)N1CCN(C[C@@H]2CC[C@H](N(C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1 |r|
Show InChI InChI=1S/C28H36Cl3N3O/c1-28(2,3)17-27(35)33-14-12-32(13-15-33)18-20-4-11-26(24-10-7-22(30)16-25(24)31)34(19-20)23-8-5-21(29)6-9-23/h5-10,16,20,26H,4,11-15,17-19H2,1-3H3/t20-,26-/m0/s1
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309054
PNG
(CHEMBL592628 | trans-1-(4-chlorophenyl)-2-(2,4-dic...)
Show SMILES Fc1ccc(C[C@H]2CC[C@@H](N(C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cc1F |r|
Show InChI InChI=1S/C24H20Cl3F2N/c25-17-3-6-19(7-4-17)30-14-16(11-15-1-9-22(28)23(29)12-15)2-10-24(30)20-8-5-18(26)13-21(20)27/h1,3-9,12-13,16,24H,2,10-11,14H2/t16-,24-/m1/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50040253
PNG
(3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C21H24N4O3/c1-28-19-9-5-4-8-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-6-2-3-7-17(16)22-21(25)27/h2-9H,10-15H2,1H3,(H,22,27)
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16n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Compound is evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH- -DPAT in rat brain cortex


J Med Chem 41: 3128-41 (1998)


Article DOI: 10.1021/jm970159v
BindingDB Entry DOI: 10.7270/Q2GM880H
More data for this
Ligand-Target Pair
Vasopressin receptor


(RAT)
BDBM50299342
PNG
(CHEMBL1204126 | CHEMBL1204403 | CHEMBL572709 | N-(...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(CCS(=O)(=O)N2CCC(CC2)NCC2CCCCC2)CCc2ccccc12
Show InChI InChI=1S/C31H45N3O6S2/c1-39-28-14-15-31(30(22-28)40-2)42(37,38)34-27(13-12-25-10-6-7-11-29(25)34)18-21-41(35,36)33-19-16-26(17-20-33)32-23-24-8-4-3-5-9-24/h6-7,10-11,14-15,22,24,26-27,32H,3-5,8-9,12-13,16-21,23H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter


Bioorg Med Chem Lett 19: 6018-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309028
PNG
((2S,5R)-1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-...)
Show SMILES Clc1ccc(cc1)N1C[C@@H](CC[C@H]1c1ccc(Cl)cc1Cl)S(=O)(=O)N1CCCCC1 |r|
Show InChI InChI=1S/C22H25Cl3N2O2S/c23-16-4-7-18(8-5-16)27-15-19(30(28,29)26-12-2-1-3-13-26)9-11-22(27)20-10-6-17(24)14-21(20)25/h4-8,10,14,19,22H,1-3,9,11-13,15H2/t19-,22+/m1/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50309033
PNG
((3R,6S)-1-(4-chlorophenyl)-N-cyclohexyl-6-(2,4-dic...)
Show SMILES Clc1ccc(cc1)N1C[C@@H](CC[C@H]1c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1 |r|
Show InChI InChI=1S/C24H27Cl3N2O/c25-17-7-10-20(11-8-17)29-15-16(24(30)28-19-4-2-1-3-5-19)6-13-23(29)21-12-9-18(26)14-22(21)27/h7-12,14,16,19,23H,1-6,13,15H2,(H,28,30)/t16-,23+/m1/s1
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18n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 1278-83 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.075
BindingDB Entry DOI: 10.7270/Q2B27W7Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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19n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter


Bioorg Med Chem Lett 19: 6018-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W
More data for this
Ligand-Target Pair
Vasopressin receptor


(RAT)
BDBM50299342
PNG
(CHEMBL1204126 | CHEMBL1204403 | CHEMBL572709 | N-(...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(CCS(=O)(=O)N2CCC(CC2)NCC2CCCCC2)CCc2ccccc12
Show InChI InChI=1S/C31H45N3O6S2/c1-39-28-14-15-31(30(22-28)40-2)42(37,38)34-27(13-12-25-10-6-7-11-29(25)34)18-21-41(35,36)33-19-16-26(17-20-33)32-23-24-8-4-3-5-9-24/h6-7,10-11,14-15,22,24,26-27,32H,3-5,8-9,12-13,16-21,23H2,1-2H3
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21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter


Bioorg Med Chem Lett 19: 6018-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437839
PNG
(CHEMBL2407911)
Show SMILES O=C1Nc2ccccc2\C1=C/c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C16H11N3O/c20-16-13(12-3-1-2-4-14(12)18-16)7-10-5-6-11-9-17-19-15(11)8-10/h1-9H,(H,17,19)(H,18,20)/b13-7+
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22n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli in the presence of ATP


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
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