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Compile Data Set for Download or QSAR

Found 4180 hits with Last Name = 'wang' and Initial = 'q'   
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
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50366620
PNG
(RESINIFERATOXIN)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,TLB:23:15:12:24.25.26,THB:16:15:12:24.25.26|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1
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0.0230n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.


Bioorg Med Chem Lett 9: 2909-14 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2PTB
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86434
PNG
(12-Deoxyphorbol 13-phenylacetate | CAS_105100 | NS...)
Show SMILES CC1CC2(OC(=O)Cc3ccccc3)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C |t:17,25|
Show InChI InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3
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0.140n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86429
PNG
(CAS_6437389 | NSC_6437389 | Thymeleatoxin | Thymel...)
Show SMILES CC1C(OC(=O)C=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,t:33,TLB:1:35:17:14.15,THB:2:14:19.35.36:17,20:19:17:14.15,20:19:1.2.14:36.16.17|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3
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0.220n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86431
PNG
(CAS_4179 | Mezerein | NSC_4179)
Show SMILES CC1C(OC(=O)C=CC=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,8.7,t:35,TLB:1:37:19:16.17,THB:2:16:21.37.38:19,22:21:19:16.17,22:21:1.2.16:38.18.19|
Show InChI InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3
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0.270n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86429
PNG
(CAS_6437389 | NSC_6437389 | Thymeleatoxin | Thymel...)
Show SMILES CC1C(OC(=O)C=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,t:33,TLB:1:35:17:14.15,THB:2:14:19.35.36:17,20:19:17:14.15,20:19:1.2.14:36.16.17|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3
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0.290n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein Kinase D-GST


(Homo sapiens (Human))
BDBM86434
PNG
(12-Deoxyphorbol 13-phenylacetate | CAS_105100 | NS...)
Show SMILES CC1CC2(OC(=O)Cc3ccccc3)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C |t:17,25|
Show InChI InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3
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0.350n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein Kinase D-GST


(Homo sapiens (Human))
BDBM86431
PNG
(CAS_4179 | Mezerein | NSC_4179)
Show SMILES CC1C(OC(=O)C=CC=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,8.7,t:35,TLB:1:37:19:16.17,THB:2:16:21.37.38:19,22:21:19:16.17,22:21:1.2.16:38.18.19|
Show InChI InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3
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0.430n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein Kinase D-GST


(Homo sapiens (Human))
BDBM86432
PNG
((-)-Octylindolactam V | CAS_159320 | NSC_159320)
Show SMILES CCCCCCCCc1ccc2N(C)C(C(C)C)C(=O)NC(CO)Cc3c[nH]c1c23
Show InChI InChI=1S/C25H39N3O2/c1-5-6-7-8-9-10-11-18-12-13-21-22-19(15-26-23(18)22)14-20(16-29)27-25(30)24(17(2)3)28(21)4/h12-13,15,17,20,24,26,29H,5-11,14,16H2,1-4H3,(H,27,30)
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0.450n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86432
PNG
((-)-Octylindolactam V | CAS_159320 | NSC_159320)
Show SMILES CCCCCCCCc1ccc2N(C)C(C(C)C)C(=O)NC(CO)Cc3c[nH]c1c23
Show InChI InChI=1S/C25H39N3O2/c1-5-6-7-8-9-10-11-18-12-13-21-22-19(15-26-23(18)22)14-20(16-29)27-25(30)24(17(2)3)28(21)4/h12-13,15,17,20,24,26,29H,5-11,14,16H2,1-4H3,(H,27,30)
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0.530n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM86431
PNG
(CAS_4179 | Mezerein | NSC_4179)
Show SMILES CC1C(OC(=O)C=CC=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,8.7,t:35,TLB:1:37:19:16.17,THB:2:16:21.37.38:19,22:21:19:16.17,22:21:1.2.16:38.18.19|
Show InChI InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3
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0.550n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM86434
PNG
(12-Deoxyphorbol 13-phenylacetate | CAS_105100 | NS...)
Show SMILES CC1CC2(OC(=O)Cc3ccccc3)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C |t:17,25|
Show InChI InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3
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0.560n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM86432
PNG
((-)-Octylindolactam V | CAS_159320 | NSC_159320)
Show SMILES CCCCCCCCc1ccc2N(C)C(C(C)C)C(=O)NC(CO)Cc3c[nH]c1c23
Show InChI InChI=1S/C25H39N3O2/c1-5-6-7-8-9-10-11-18-12-13-21-22-19(15-26-23(18)22)14-20(16-29)27-25(30)24(17(2)3)28(21)4/h12-13,15,17,20,24,26,29H,5-11,14,16H2,1-4H3,(H,27,30)
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0.770n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339691
PNG
(4-(dimethylamino)-N-(4-(4-(2-methoxyphenyl)piperaz...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(cc2)N(C)C)CC1
Show InChI InChI=1S/C24H34N4O2/c1-26(2)21-12-10-20(11-13-21)24(29)25-14-6-7-15-27-16-18-28(19-17-27)22-8-4-5-9-23(22)30-3/h4-5,8-13H,6-7,14-19H2,1-3H3,(H,25,29)
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0.800n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50042844
PNG
(CHEMBL3353901)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2ccc(cc2)-c2ccsc2)CC1
Show InChI InChI=1S/C27H31N5OS/c1-33-27-8-3-2-7-26(27)31-17-15-30(16-18-31)14-5-4-6-24-20-32(29-28-24)25-11-9-22(10-12-25)23-13-19-34-21-23/h2-3,7-13,19-21H,4-6,14-18H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM86429
PNG
(CAS_6437389 | NSC_6437389 | Thymeleatoxin | Thymel...)
Show SMILES CC1C(OC(=O)C=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,t:33,TLB:1:35:17:14.15,THB:2:14:19.35.36:17,20:19:17:14.15,20:19:1.2.14:36.16.17|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3
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1.31n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cathepsin B


Bioorg Med Chem Lett 14: 257-61 (2003)


BindingDB Entry DOI: 10.7270/Q20P0ZDG
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042708
PNG
(CHEMBL3353899)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2cccc3cnccc23)CC1
Show InChI InChI=1S/C27H32N6O/c1-34-27-12-5-4-10-26(27)32-18-16-31(17-19-32)15-6-2-3-9-23-21-33(30-29-23)25-11-7-8-22-20-28-14-13-24(22)25/h4-5,7-8,10-14,20-21H,2-3,6,9,15-19H2,1H3
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1.80n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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1.90n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity at endothelin receptor subtype A


Bioorg Med Chem 20: 4661-7 (2012)


Article DOI: 10.1016/j.bmc.2012.06.011
BindingDB Entry DOI: 10.7270/Q2G73FS6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042734
PNG
(CHEMBL3353913)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2ccc(SC)cc2)CC1
Show InChI InChI=1S/C24H31N5OS/c1-30-24-9-4-3-8-23(24)28-17-15-27(16-18-28)14-6-5-7-20-19-29(26-25-20)21-10-12-22(31-2)13-11-21/h3-4,8-13,19H,5-7,14-18H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50151435
PNG
((1R,2R,3R,5R,6R)-2-Amino-3-(3,4-dichloro-benzyloxy...)
Show SMILES N[C@@]1([C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(O)=O)C(O)=O
Show InChI InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to mGLUR2


Bioorg Med Chem Lett 22: 1958-62 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.039
BindingDB Entry DOI: 10.7270/Q2T72JJ1
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042729
PNG
(CHEMBL3353914)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2ccc(SC)cc2)CC1
Show InChI InChI=1S/C25H33N5OS/c1-31-25-10-6-5-9-24(25)29-18-16-28(17-19-29)15-7-3-4-8-21-20-30(27-26-21)22-11-13-23(32-2)14-12-22/h5-6,9-14,20H,3-4,7-8,15-19H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339690
PNG
(4-(2-fluoroethyl)-N-(4-(4-(2-methoxyphenyl)piperaz...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
Show InChI InChI=1S/C24H32FN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)21-10-8-20(9-11-21)12-13-25/h2-3,6-11H,4-5,12-19H2,1H3,(H,26,29)
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2.40n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50339690
PNG
(4-(2-fluoroethyl)-N-(4-(4-(2-methoxyphenyl)piperaz...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
Show InChI InChI=1S/C24H32FN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)21-10-8-20(9-11-21)12-13-25/h2-3,6-11H,4-5,12-19H2,1H3,(H,26,29)
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2.40n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042727
PNG
(CHEMBL3353916)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2ccccc2O)CC1
Show InChI InChI=1S/C23H29N5O2/c1-30-23-12-5-3-10-21(23)27-16-14-26(15-17-27)13-7-6-8-19-18-28(25-24-19)20-9-2-4-11-22(20)29/h2-5,9-12,18,29H,6-8,13-17H2,1H3
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2.90n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86435
PNG
(B8-DL-B8 | B8-DL-B8 (low PS))
Show SMILES CCC(C)(C\C=C1\CC(CO)(COC(=O)CC(C)(CC)C(C)C)OC1=O)C(C)C
Show InChI InChI=1S/C24H42O5/c1-9-22(7,17(3)4)12-11-19-13-24(15-25,29-21(19)27)16-28-20(26)14-23(8,10-2)18(5)6/h11,17-18,25H,9-10,12-16H2,1-8H3/b19-11-
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2.90n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042721
PNG
(CHEMBL3353896)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2ccccc2)CC1
Show InChI InChI=1S/C24H31N5O/c1-30-24-14-8-7-13-23(24)28-18-16-27(17-19-28)15-9-3-4-10-21-20-29(26-25-21)22-11-5-2-6-12-22/h2,5-8,11-14,20H,3-4,9-10,15-19H2,1H3
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3.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042840
PNG
(CHEMBL3353905)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C24H30FN5O/c1-31-24-9-5-4-8-23(24)29-17-15-28(16-18-29)14-6-2-3-7-21-19-30(27-26-21)22-12-10-20(25)11-13-22/h4-5,8-13,19H,2-3,6-7,14-18H2,1H3
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3.20n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Protein Kinase D-GST


(Homo sapiens (Human))
BDBM86429
PNG
(CAS_6437389 | NSC_6437389 | Thymeleatoxin | Thymel...)
Show SMILES CC1C(OC(=O)C=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,t:33,TLB:1:35:17:14.15,THB:2:14:19.35.36:17,20:19:17:14.15,20:19:1.2.14:36.16.17|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3
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3.20n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86435
PNG
(B8-DL-B8 | B8-DL-B8 (low PS))
Show SMILES CCC(C)(C\C=C1\CC(CO)(COC(=O)CC(C)(CC)C(C)C)OC1=O)C(C)C
Show InChI InChI=1S/C24H42O5/c1-9-22(7,17(3)4)12-11-19-13-24(15-25,29-21(19)27)16-28-20(26)14-23(8,10-2)18(5)6/h11,17-18,25H,9-10,12-16H2,1-8H3/b19-11-
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3.57n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042709
PNG
(CHEMBL3353898)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2cccc3cnccc23)CC1
Show InChI InChI=1S/C26H30N6O/c1-33-26-11-3-2-9-25(26)31-17-15-30(16-18-31)14-5-4-8-22-20-32(29-28-22)24-10-6-7-21-19-27-13-12-23(21)24/h2-3,6-7,9-13,19-20H,4-5,8,14-18H2,1H3
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3.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137736
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC
Show InChI InChI=1S/C34H53N7O6/c1-9-12-23(27(42)32(46)37-20(5)10-2)38-31(45)26-22-14-11-13-21(22)18-41(26)33(47)28(34(6,7)8)40-30(44)25(19(3)4)39-29(43)24-17-35-15-16-36-24/h15-17,19-23,25-26,28H,9-14,18H2,1-8H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t20?,21-,22-,23-,25-,26-,28+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cathepsin B


Bioorg Med Chem Lett 14: 257-61 (2003)


BindingDB Entry DOI: 10.7270/Q20P0ZDG
More data for this
Ligand-Target Pair
Protein Kinase D-GST


(Homo sapiens (Human))
BDBM86429
PNG
(CAS_6437389 | NSC_6437389 | Thymeleatoxin | Thymel...)
Show SMILES CC1C(OC(=O)C=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,t:33,TLB:1:35:17:14.15,THB:2:14:19.35.36:17,20:19:17:14.15,20:19:1.2.14:36.16.17|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3
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3.85n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50042729
PNG
(CHEMBL3353914)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2ccc(SC)cc2)CC1
Show InChI InChI=1S/C25H33N5OS/c1-31-25-10-6-5-9-24(25)29-18-16-28(17-19-29)15-7-3-4-8-21-20-30(27-26-21)22-11-13-23(32-2)14-12-22/h5-6,9-14,20H,3-4,7-8,15-19H2,1-2H3
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3.90n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137720
PNG
((1S,3aR,6aS)-2-((S)-3-Methyl-2-{(S)-3-methyl-2-[(p...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C32H47N7O6/c1-6-8-22(27(40)31(44)35-20-11-12-20)36-30(43)26-21-10-7-9-19(21)16-39(26)32(45)25(18(4)5)38-29(42)24(17(2)3)37-28(41)23-15-33-13-14-34-23/h13-15,17-22,24-26H,6-12,16H2,1-5H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t19-,21-,22?,24-,25-,26-/m0/s1
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4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cathepsin B


Bioorg Med Chem Lett 14: 257-61 (2003)


BindingDB Entry DOI: 10.7270/Q20P0ZDG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50151435
PNG
((1R,2R,3R,5R,6R)-2-Amino-3-(3,4-dichloro-benzyloxy...)
Show SMILES N[C@@]1([C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(O)=O)C(O)=O
Show InChI InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Binding affinity to mGLUR3


Bioorg Med Chem Lett 22: 1958-62 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.039
BindingDB Entry DOI: 10.7270/Q2T72JJ1
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042723
PNG
(CHEMBL3353895)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2ccccc2)CC1
Show InChI InChI=1S/C23H29N5O/c1-29-23-13-6-5-12-22(23)27-17-15-26(16-18-27)14-8-7-9-20-19-28(25-24-20)21-10-3-2-4-11-21/h2-6,10-13,19H,7-9,14-18H2,1H3
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4.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM86433
PNG
(CAS_454217 | NSC_454217 | Prostratin)
Show SMILES CC1CC2(OC(C)=O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C |t:10,18|
Show InChI InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3
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4.83n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by PDSP Ki Database




Mol Pharmacol 64: 1342-8 (2003)


Article DOI: 10.1124/mol.64.6.1342
BindingDB Entry DOI: 10.7270/Q270800T
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137730
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
Show InChI InChI=1S/C32H45F2N7O6/c1-16(2)23(39-27(43)21-14-35-11-12-36-21)28(44)40-26(32(3,4)5)31(47)41-15-17-7-6-8-19(17)24(41)29(45)38-20(13-22(33)34)25(42)30(46)37-18-9-10-18/h11-12,14,16-20,22-24,26H,6-10,13,15H2,1-5H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t17-,19-,20-,23-,24-,26+/m0/s1
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5n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against cathepsin B


Bioorg Med Chem Lett 14: 257-61 (2003)


BindingDB Entry DOI: 10.7270/Q20P0ZDG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50042734
PNG
(CHEMBL3353913)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2ccc(SC)cc2)CC1
Show InChI InChI=1S/C24H31N5OS/c1-30-24-9-4-3-8-23(24)28-17-15-27(16-18-28)14-6-5-7-20-19-29(26-25-20)21-10-12-22(31-2)13-11-21/h3-4,8-13,19H,5-7,14-18H2,1-2H3
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5.30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50042708
PNG
(CHEMBL3353899)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2cccc3cnccc23)CC1
Show InChI InChI=1S/C27H32N6O/c1-34-27-12-5-4-10-26(27)32-18-16-31(17-19-32)15-6-2-3-9-23-21-33(30-29-23)25-11-7-8-22-20-28-14-13-24(22)25/h4-5,7-8,10-14,20-21H,2-3,6,9,15-19H2,1H3
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5.80n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20461
PNG
((6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methy...)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O
Show InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
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6n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant TRPV1


Bioorg Med Chem Lett 20: 7137-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.023
BindingDB Entry DOI: 10.7270/Q29W0FQ5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50042709
PNG
(CHEMBL3353898)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2cccc3cnccc23)CC1
Show InChI InChI=1S/C26H30N6O/c1-33-26-11-3-2-9-25(26)31-17-15-30(16-18-31)14-5-4-8-22-20-32(29-28-22)24-10-6-7-21-19-27-13-12-23(21)24/h2-3,6-7,9-13,19-20H,4-5,8,14-18H2,1H3
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6n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150593
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C40H58N10O8/c1-6-11-30(35(52)38(55)42-28-15-16-28)43-36(53)31-20-29(58-40(57)48-19-17-26-12-7-8-13-27(26)21-48)22-50(31)39(56)34(25(4)5)45-37(54)33(24(2)3)44-32(51)14-9-10-18-49-23-41-46-47-49/h7-8,12-13,23-25,28-31,33-34H,6,9-11,14-22H2,1-5H3,(H,42,55)(H,43,53)(H,44,51)(H,45,54)/t29?,30?,31-,33-,34-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Inhibitory potency against HCV NS3 protease


Bioorg Med Chem Lett 14: 4333-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.078
BindingDB Entry DOI: 10.7270/Q2TX3DVP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042843
PNG
(CHEMBL3353902)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2ccc(cc2)-c2ccsc2)CC1
Show InChI InChI=1S/C28H33N5OS/c1-34-28-9-5-4-8-27(28)32-18-16-31(17-19-32)15-6-2-3-7-25-21-33(30-29-25)26-12-10-23(11-13-26)24-14-20-35-22-24/h4-5,8-14,20-22H,2-3,6-7,15-19H2,1H3
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6.30n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042841
PNG
(CHEMBL3353904)
Show SMILES COc1ccccc1N1CCN(CCCCc2cn(nn2)-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C23H28FN5O/c1-30-23-8-3-2-7-22(23)28-16-14-27(15-17-28)13-5-4-6-20-18-29(26-25-20)21-11-9-19(24)10-12-21/h2-3,7-12,18H,4-6,13-17H2,1H3
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6.5n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042772
PNG
(CHEMBL3353911)
Show SMILES COc1ccccc1N1CCN(CCCCCc2cn(nn2)-c2ccc(cc2)N(C)C)CC1
Show InChI InChI=1S/C26H36N6O/c1-29(2)23-12-14-24(15-13-23)32-21-22(27-28-32)9-5-4-8-16-30-17-19-31(20-18-30)25-10-6-7-11-26(25)33-3/h6-7,10-15,21H,4-5,8-9,16-20H2,1-3H3
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6.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50042728
PNG
(CHEMBL3353915)
Show SMILES COc1ccccc1N1CCN(CCCc2cn(nn2)-c2ccccc2O)CC1
Show InChI InChI=1S/C22H27N5O2/c1-29-22-11-5-3-9-20(22)26-15-13-25(14-16-26)12-6-7-18-17-27(24-23-18)19-8-2-4-10-21(19)28/h2-5,8-11,17,28H,6-7,12-16H2,1H3
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6.80n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [125I]-IABN from human D3 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/s2
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7n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...


J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/s2
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7n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...


J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50042707
PNG
(CHEMBL3353900)
Show SMILES COc1ccccc1N1CCN(CCCc2cn(nn2)-c2ccc(cc2)-c2ccsc2)CC1
Show InChI InChI=1S/C26H29N5OS/c1-32-26-7-3-2-6-25(26)30-16-14-29(15-17-30)13-4-5-23-19-31(28-27-23)24-10-8-21(9-11-24)22-12-18-33-20-22/h2-3,6-12,18-20H,4-5,13-17H2,1H3
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7.40n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay


Bioorg Med Chem Lett 25: 519-23 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.023
BindingDB Entry DOI: 10.7270/Q27W6DS9
More data for this
Ligand-Target Pair
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