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Compile Data Set for Download or QSAR

Found 3015 hits with Last Name = 'huang' and Initial = 'j'   
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
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50016326
PNG
(2-{4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C21H23N7O5/c1-10-12(9-25-18-16(10)17(22)27-21(23)28-18)8-24-13-4-2-11(3-5-13)19(31)26-14(20(32)33)6-7-15(29)30/h2-5,9,14,24H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL




J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL




J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023681
PNG
(2-{4-[(2,4-Diamino-5,7-dimethyl-pyrido[2,3-d]pyrim...)
Show SMILES Cc1nc2nc(N)nc(N)c2c(C)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N7O5/c1-10-14(11(2)26-19-17(10)18(23)28-22(24)29-19)9-25-13-5-3-12(4-6-13)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,15,25H,7-9H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,26,28,29)
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0.00201n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023680
PNG
(2-{4-[(2,4-Diamino-7-phenyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C26H25N7O5/c27-22-18-12-16(21(14-4-2-1-3-5-14)31-23(18)33-26(28)32-22)13-29-17-8-6-15(7-9-17)24(36)30-19(25(37)38)10-11-20(34)35/h1-9,12,19,29H,10-11,13H2,(H,30,36)(H,34,35)(H,37,38)(H4,27,28,31,32,33)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023682
PNG
(2-{4-[(2,4-Diamino-5-methyl-7-phenyl-pyrido[2,3-d]...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(nc2nc(N)nc(N)c12)-c1ccccc1
Show InChI InChI=1S/C27H27N7O5/c1-14-18(22(15-5-3-2-4-6-15)32-24-21(14)23(28)33-27(29)34-24)13-30-17-9-7-16(8-10-17)25(37)31-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,28,29,32,33,34)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023683
PNG
(2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin...)
Show SMILES Cc1nc2nc(N)nc(N)c2cc1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N7O5/c1-10-12(8-14-17(22)27-21(23)28-18(14)25-10)9-24-13-4-2-11(3-5-13)19(31)26-15(20(32)33)6-7-16(29)30/h2-5,8,15,24H,6-7,9H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,25,27,28)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50023684
PNG
(2-{4-[(2,4-Diamino-7-methyl-5-phenyl-pyrido[2,3-d]...)
Show SMILES Cc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H27N7O5/c1-14-18(21(15-5-3-2-4-6-15)22-23(28)33-27(29)34-24(22)31-14)13-30-17-9-7-16(8-10-17)25(37)32-19(26(38)39)11-12-20(35)36/h2-10,19,30H,11-13H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H4,28,29,31,33,34)
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>0.00400n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM86492
PNG
(CAS_170713-75-4 | NSC_6324645 | Nociceptin)
Show SMILES [#6]-[#6](-[#8])-[#6](-[#7]-[#6](=O)-[#6](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6](-[#7])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6](-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#8])-[#6](=O)-[#7]-[#6](-[#6])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C61H100N22O15/c1-34(75-47(87)32-74-59(98)49(36(3)85)83-57(96)44(29-38-18-8-5-9-19-38)77-48(88)31-72-46(86)30-73-53(92)39(64)28-37-16-6-4-7-17-37)51(90)79-43(23-15-27-71-61(68)69)55(94)81-41(21-11-13-25-63)56(95)82-45(33-84)58(97)76-35(2)52(91)80-42(22-14-26-70-60(66)67)54(93)78-40(50(65)89)20-10-12-24-62/h4-9,16-19,34-36,39-45,49,84-85H,10-15,20-33,62-64H2,1-3H3,(H2,65,89)(H,72,86)(H,73,92)(H,74,98)(H,75,87)(H,76,97)(H,77,88)(H,78,93)(H,79,90)(H,80,91)(H,81,94)(H,82,95)(H,83,96)(H4,66,67,70)(H4,68,69,71)
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0.180n/an/an/an/an/an/an/an/a



Purdue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 783-92 (2004)


Article DOI: 10.1124/jpet.103.063313
BindingDB Entry DOI: 10.7270/Q2J67FHD
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214664
PNG
(5-chloromethyl-1-(2,6-dichloro-4-trifluoromethylph...)
Show SMILES CCCc1nnn(c1CCl)-c1c(Cl)cc(cc1Cl)C(F)(F)F |(32.44,-26.02,;31.19,-25.11,;31.36,-23.58,;30.11,-22.67,;30.12,-21.13,;28.65,-20.65,;27.75,-21.9,;28.65,-23.14,;28.17,-24.61,;29.2,-25.75,;26.21,-21.89,;25.45,-23.23,;26.22,-24.56,;23.91,-23.23,;23.14,-21.89,;23.91,-20.56,;25.45,-20.56,;26.22,-19.23,;21.6,-21.89,;20.04,-21.96,;21.56,-20.35,;21.65,-23.43,)|
Show InChI InChI=1S/C13H11Cl3F3N3/c1-2-3-10-11(6-14)22(21-20-10)12-8(15)4-7(5-9(12)16)13(17,18)19/h4-5H,2-3,6H2,1H3
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0.659n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156552
PNG
(4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)p...)
Show SMILES COCc1cccc(C[C@H](O)\C=C\[C@H]2CCC(=O)N2CCc2ccc(cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C25H29NO5/c1-31-17-20-4-2-3-19(15-20)16-23(27)11-9-22-10-12-24(28)26(22)14-13-18-5-7-21(8-6-18)25(29)30/h2-9,11,15,22-23,27H,10,12-14,16-17H2,1H3,(H,29,30)/b11-9+/t22-,23+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86491
PNG
(DiPOA | [8-(3,3-Diphenyl-propyl)-4-oxo-1-phenyl-1,...)
Show SMILES OC(=O)CN1CN(c2ccccc2)C2(CCN(CCC(c3ccccc3)c3ccccc3)CC2)C1=O
Show InChI InChI=1S/C30H33N3O3/c34-28(35)22-32-23-33(26-14-8-3-9-15-26)30(29(32)36)17-20-31(21-18-30)19-16-27(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-15,27H,16-23H2,(H,34,35)
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0.760n/an/an/an/an/an/an/an/a



Purdue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 783-92 (2004)


Article DOI: 10.1124/jpet.103.063313
BindingDB Entry DOI: 10.7270/Q2J67FHD
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156551
PNG
(4-{2-[(2S)-2-[(3R)-3-[3-(4-chloro-2-methylphenyl)p...)
Show SMILES Cc1cc(Cl)ccc1-c1cccc(c1)[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C29H30ClNO4/c1-19-17-24(30)9-12-26(19)22-3-2-4-23(18-22)27(32)13-10-25-11-14-28(33)31(25)16-15-20-5-7-21(8-6-20)29(34)35/h2-9,12,17-18,25,27,32H,10-11,13-16H2,1H3,(H,34,35)/t25-,27+/m0/s1
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0.940n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156553
PNG
(4-(2-((R)-2-((S,E)-5-cyclobutyl-3-hydroxypent-1-en...)
Show SMILES O[C@@H](CCC1CCC1)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H29NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-9,12,16,19-20,24H,1-3,6,10-11,13-15H2,(H,26,27)/b12-9+/t19-,20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214659
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-5-methyl-...)
Show SMILES CCCc1nnn(c1C)-c1c(Cl)cc(cc1Cl)C(F)(F)F |(3.52,-8.6,;2.27,-7.69,;2.44,-6.16,;1.2,-5.26,;1.2,-3.72,;-.27,-3.23,;-1.17,-4.48,;-.27,-5.73,;-.75,-7.19,;-2.71,-4.48,;-3.47,-5.81,;-2.69,-7.14,;-5,-5.82,;-5.78,-4.48,;-5.01,-3.14,;-3.47,-3.14,;-2.7,-1.81,;-7.32,-4.48,;-8.87,-4.54,;-7.36,-2.94,;-7.27,-6.02,)|
Show InChI InChI=1S/C13H12Cl2F3N3/c1-3-4-11-7(2)21(20-19-11)12-9(14)5-8(6-10(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86258
PNG
(CAS_23552-18-3 | Morphine | NSC_5980)
Show SMILES CN1CCC23C4Oc5c2c(CC1C3C=CC4O)ccc5O |c:16,TLB:13:12:1.2.3:10.9.8|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
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2.06n/an/an/an/an/an/an/an/a



Purdue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 783-92 (2004)


Article DOI: 10.1124/jpet.103.063313
BindingDB Entry DOI: 10.7270/Q2J67FHD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86493
PNG
(CAS_27943 | NALTREXONE-HCl | NSC_27943 | Naltrexon...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=O)CCC35O |TLB:22:23:7.12.13:5.4.18,THB:24:23:7.12.13:5.4.18|
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
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2.39n/an/an/an/an/an/an/an/a



Purdue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 783-92 (2004)


Article DOI: 10.1124/jpet.103.063313
BindingDB Entry DOI: 10.7270/Q2J67FHD
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214673
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-5-hydroxy...)
Show SMILES CCCc1nnn(c1CO)-c1c(Cl)cc(cc1Cl)C(F)(F)F |(3.18,-26.58,;1.93,-25.67,;2.1,-24.14,;.85,-23.23,;.86,-21.69,;-.61,-21.21,;-1.51,-22.46,;-.61,-23.7,;-1.09,-25.17,;-.06,-26.31,;-3.05,-22.45,;-3.81,-23.79,;-3.04,-25.12,;-5.35,-23.79,;-6.12,-22.45,;-5.35,-21.12,;-3.81,-21.12,;-3.04,-19.79,;-7.66,-22.45,;-9.22,-22.52,;-7.7,-20.91,;-7.61,-23.99,)|
Show InChI InChI=1S/C13H12Cl2F3N3O/c1-2-3-10-11(6-22)21(20-19-10)12-8(14)4-7(5-9(12)15)13(16,17)18/h4-5,22H,2-3,6H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156547
PNG
(4-(2-((R)-2-((S)-3-hydroxyoct-1-enyl)-5-oxopyrroli...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C21H29NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-10,12,18-19,23H,2-5,11,13-15H2,1H3,(H,25,26)/b12-10+/t18-,19-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
GRIA3


(RAT)
BDBM50096326
PNG
(6-{(E)-2-[3-(2-Chloro-phenyl)-6-fluoro-4-oxo-3,4-d...)
Show SMILES Fc1ccc2nc(\C=C\c3cccc(n3)C#N)n(-c3ccccc3Cl)c(=O)c2c1 |(1.2,-4.46,;2.55,-5.21,;2.55,-6.75,;3.88,-7.52,;5.21,-6.75,;6.56,-7.52,;7.91,-6.73,;9.25,-7.5,;9.25,-9.04,;10.6,-9.81,;10.6,-11.35,;11.93,-12.12,;13.26,-11.35,;13.26,-9.78,;11.92,-9.04,;14.58,-8.99,;15.91,-8.22,;7.91,-5.18,;9.25,-4.41,;9.22,-2.88,;10.53,-2.1,;11.88,-2.85,;11.91,-4.39,;10.57,-5.18,;10.57,-6.72,;6.56,-4.41,;6.54,-2.87,;5.21,-5.19,;3.88,-4.42,)|
Show InChI InChI=1S/C22H12ClFN4O/c23-18-6-1-2-7-20(18)28-21(11-9-15-4-3-5-16(13-25)26-15)27-19-10-8-14(24)12-17(19)22(28)29/h1-12H/b11-9+
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by PDSP Ki Database




Mol Pharmacol 58: 1310-7 (2000)


Article DOI: 10.1124/mol.58.6.1310
BindingDB Entry DOI: 10.7270/Q24X56B1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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3.69n/an/an/an/an/an/an/an/a



Purdue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 783-92 (2004)


Article DOI: 10.1124/jpet.103.063313
BindingDB Entry DOI: 10.7270/Q2J67FHD
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156554
PNG
(4-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCSCCCC(O)=O |r|
Show InChI InChI=1S/C18H31NO4S/c1-2-3-4-6-16(20)10-8-15-9-11-17(21)19(15)12-14-24-13-5-7-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50130973
PNG
(5-Dipropylamino-3,6-diethyl-2-(2-methoxy-4,6-dimet...)
Show SMILES CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)n(CC)c1=O |(.82,4.8,;.82,3.26,;-.51,2.49,;-.51,.95,;-1.84,.18,;-1.84,-1.36,;-3.17,-2.13,;.82,.18,;.82,-1.36,;-.51,-2.13,;-.51,-3.67,;2.15,-2.13,;3.48,-1.36,;4.83,-2.13,;4.81,-3.67,;3.48,-4.44,;6.16,-4.44,;7.49,-3.67,;8.83,-4.44,;7.47,-2.12,;6.14,-1.36,;6.16,.2,;7.47,.96,;3.48,.18,;4.81,.96,;4.81,2.5,;2.15,.95,;2.15,2.49,)|
Show InChI InChI=1S/C23H35N3O2/c1-8-12-25(13-9-2)21-18(10-3)24-22(26(11-4)23(21)27)20-17(6)14-16(5)15-19(20)28-7/h14-15H,8-13H2,1-7H3
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4n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.


Bioorg Med Chem Lett 13: 2497-500 (2003)


BindingDB Entry DOI: 10.7270/Q2C53K72
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214650
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4,5-dieth...)
Show SMILES CCc1nnn(c1CC)-c1c(Cl)cc(cc1Cl)C(F)(F)F |(31.28,.4,;31.44,1.93,;30.2,2.84,;30.21,4.38,;28.74,4.86,;27.84,3.62,;28.73,2.37,;28.25,.9,;29.28,-.24,;26.3,3.62,;25.53,2.29,;26.31,.95,;24,2.28,;23.22,3.62,;23.99,4.95,;25.53,4.95,;26.31,6.28,;21.68,3.62,;20.13,3.55,;21.65,5.16,;21.73,2.08,)|
Show InChI InChI=1S/C13H12Cl2F3N3/c1-3-10-11(4-2)21(20-19-10)12-8(14)5-7(6-9(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
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4.30n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50142481
PNG
(7-[(R)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrr...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCCCCCC(O)=O
Show InChI InChI=1S/C19H33NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h11,13,16-17,21H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50100388
PNG
(CHEMBL3325904)
Show SMILES CN1CCc2cc(NCc3ccccc3)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1/C24H26N2O/c1-26-13-12-20-14-23(25-16-18-8-4-2-5-9-18)24(27)15-21(20)22(17-26)19-10-6-3-7-11-19/h2-11,14-15,22,25,27H,12-13,16-17H2,1H3
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4.5n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition bindin...


Eur J Med Chem 85: 16-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.059
BindingDB Entry DOI: 10.7270/Q2PZ5BK4
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156548
PNG
(5-(2-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrro...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CCC(=O)N1CCc1ccc(s1)C(O)=O |r|
Show InChI InChI=1S/C19H27NO4S/c1-2-3-4-5-15(21)8-6-14-7-11-18(22)20(14)13-12-16-9-10-17(25-16)19(23)24/h6,8-10,14-15,21H,2-5,7,11-13H2,1H3,(H,23,24)/b8-6+/t14-,15-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156555
PNG
(2-(4-((R)-2-((S,E)-3-hydroxy-4-(3-(trifluoromethyl...)
Show SMILES O[C@@H](Cc1cccc(c1)C(F)(F)F)\C=C\[C@H]1CCC(=O)N1CCCCOCC(O)=O |r|
Show InChI InChI=1S/C21H26F3NO5/c22-21(23,24)16-5-3-4-15(12-16)13-18(26)8-6-17-7-9-19(27)25(17)10-1-2-11-30-14-20(28)29/h3-6,8,12,17-18,26H,1-2,7,9-11,13-14H2,(H,28,29)/b8-6+/t17-,18+/m0/s1
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7n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214647
PNG
(1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-ethyl...)
Show SMILES CCc1c(C)nnn1-c1c(Cl)cc(cc1Cl)C(F)(F)F |(12.11,-8.8,;11.08,-7.65,;11.56,-6.19,;13.03,-5.71,;14.27,-6.62,;13.03,-4.17,;11.56,-3.69,;10.66,-4.94,;9.12,-4.94,;8.36,-6.27,;9.14,-7.6,;6.83,-6.27,;6.05,-4.93,;6.82,-3.6,;8.36,-3.6,;9.13,-2.27,;4.51,-4.94,;2.96,-5,;4.47,-3.4,;4.56,-6.47,)|
Show InChI InChI=1S/C12H10Cl2F3N3/c1-3-10-6(2)18-19-20(10)11-8(13)4-7(5-9(11)14)12(15,16)17/h4-5H,3H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50130975
PNG
(5-Dipropylamino-6-ethyl-2-(2-methoxy-4,6-dimethyl-...)
Show SMILES CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)n(C)c1=O |(-3.17,-2.13,;-1.84,-1.36,;-1.84,.18,;-.51,.95,;-.51,2.49,;.82,3.26,;.82,4.8,;.82,.18,;.82,-1.36,;-.51,-2.13,;-.51,-3.67,;2.15,-2.13,;3.48,-1.36,;4.83,-2.13,;4.81,-3.67,;3.48,-4.44,;6.16,-4.44,;7.49,-3.67,;8.83,-4.44,;7.47,-2.12,;6.14,-1.36,;6.14,.16,;7.47,.96,;3.48,.18,;4.81,.96,;2.15,.95,;2.15,2.49,)|
Show InChI InChI=1S/C22H33N3O2/c1-8-11-25(12-9-2)20-17(10-3)23-21(24(6)22(20)26)19-16(5)13-15(4)14-18(19)27-7/h13-14H,8-12H2,1-7H3
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7n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.


Bioorg Med Chem Lett 13: 2497-500 (2003)


BindingDB Entry DOI: 10.7270/Q2C53K72
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214662
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-4-ethyl-5...)
Show SMILES CCc1nnn(c1C)-c1c(Cl)cc(cc1Cl)C(F)(F)F |(2.91,.76,;3.08,2.29,;1.83,3.2,;1.84,4.74,;.37,5.22,;-.53,3.97,;.37,2.73,;-.11,1.26,;-2.07,3.98,;-2.83,2.64,;-2.06,1.31,;-4.37,2.64,;-5.14,3.98,;-4.37,5.31,;-2.83,5.31,;-2.06,6.64,;-6.68,3.98,;-8.24,3.91,;-6.72,5.52,;-6.63,2.44,)|
Show InChI InChI=1S/C12H10Cl2F3N3/c1-3-10-6(2)20(19-18-10)11-8(13)4-7(5-9(11)14)12(15,16)17/h4-5H,3H2,1-2H3
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7.10n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50030482
PNG
(CHEMBL3344459)
Show SMILES [H][C@@]12Cc3sc(CC(C)C)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C20H25NO2S/c1-12(2)6-15-7-14-11-21-5-4-13-8-19(23-3)18(22)9-16(13)17(21)10-20(14)24-15/h7-9,12,17,22H,4-6,10-11H2,1-3H3/t17-/s2
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7.5n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214670
PNG
(1-(2,6-dichloro-4-trifluoromethylphenyl)-5-ethyl-4...)
Show SMILES CCCc1nnn(c1CC)-c1c(Cl)cc(cc1Cl)C(F)(F)F |(3.56,-17.92,;2.31,-17.01,;2.48,-15.48,;1.23,-14.57,;1.24,-13.03,;-.23,-12.55,;-1.13,-13.8,;-.23,-15.05,;-.71,-16.51,;.32,-17.66,;-2.67,-13.8,;-3.43,-15.13,;-2.66,-16.46,;-4.97,-15.13,;-5.74,-13.79,;-4.97,-12.46,;-3.43,-12.46,;-2.66,-11.13,;-7.28,-13.79,;-8.84,-13.86,;-7.32,-12.25,;-7.23,-15.33,)|
Show InChI InChI=1S/C14H14Cl2F3N3/c1-3-5-11-12(4-2)22(21-20-11)13-9(15)6-8(7-10(13)16)14(17,18)19/h6-7H,3-5H2,1-2H3
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8.10n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50100390
PNG
(CHEMBL3325906)
Show SMILES CN1CCc2cc(NCc3cccc(C)c3)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1/C25H28N2O/c1-18-7-6-8-19(13-18)16-26-24-14-21-11-12-27(2)17-23(22(21)15-25(24)28)20-9-4-3-5-10-20/h3-10,13-15,23,26,28H,11-12,16-17H2,1-2H3
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10n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition bindin...


Eur J Med Chem 85: 16-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.059
BindingDB Entry DOI: 10.7270/Q2PZ5BK4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50100389
PNG
(CHEMBL3325905)
Show SMILES CN1CCc2cc(NCc3cccc(Cl)c3)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1/C24H25ClN2O/c1-27-11-10-19-13-23(26-15-17-6-5-9-20(25)12-17)24(28)14-21(19)22(16-27)18-7-3-2-4-8-18/h2-9,12-14,22,26,28H,10-11,15-16H2,1H3
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10n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition bindin...


Eur J Med Chem 85: 16-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.059
BindingDB Entry DOI: 10.7270/Q2PZ5BK4
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC |r|
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
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12n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50030491
PNG
(CHEMBL3344470)
Show SMILES [H][C@@]12Cc3sc(CCCCCl)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C20H24ClNO2S/c1-24-19-9-13-5-7-22-12-14-8-15(4-2-3-6-21)25-20(14)11-17(22)16(13)10-18(19)23/h8-10,17,23H,2-7,11-12H2,1H3/t17-/s2
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12n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50030487
PNG
(CHEMBL3344466)
Show SMILES [H][C@@]12Cc3sc(CC4CC4)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C20H23NO2S/c1-23-19-8-13-4-5-21-11-14-7-15(6-12-2-3-12)24-20(14)10-17(21)16(13)9-18(19)22/h7-9,12,17,22H,2-6,10-11H2,1H3/t17-/s2
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12n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
GABA receptor beta-3 subunit


(Homo sapiens (Human))
BDBM50214665
PNG
(1-(2,6-dibromo-4-trifluoromethylphenyl)-5-methyl-4...)
Show SMILES CCCc1nnn(c1C)-c1c(Br)cc(cc1Br)C(F)(F)F |(32.3,-8.5,;31.05,-7.59,;31.22,-6.06,;29.97,-5.15,;29.98,-3.61,;28.51,-3.13,;27.61,-4.38,;28.51,-5.63,;28.03,-7.09,;26.07,-4.38,;25.31,-5.71,;26.08,-7.04,;23.77,-5.71,;23,-4.37,;23.77,-3.04,;25.31,-3.04,;26.08,-1.71,;21.46,-4.38,;19.9,-4.44,;21.42,-2.84,;21.51,-5.91,)|
Show InChI InChI=1S/C13H12Br2F3N3/c1-3-4-11-7(2)21(20-19-11)12-9(14)5-8(6-10(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
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14n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABAbeta3 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50214675
PNG
(4-cyclohexyl-1-(2,6-dichloro-4-(trifluoromethyl)ph...)
Show SMILES FC(F)(F)c1cc(Cl)c(c(Cl)c1)-n1cc(nn1)C1CCCCC1
Show InChI InChI=1S/C15H14Cl2F3N3/c16-11-6-10(15(18,19)20)7-12(17)14(11)23-8-13(21-22-23)9-4-2-1-3-5-9/h6-9H,1-5H2
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15n/an/an/an/an/an/an/an/a



Shimane University

Curated by ChEMBL


Assay Description
Displacement of [3H]EBOB from human recombinant GABA alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells


Bioorg Med Chem 15: 5090-104 (2007)


Article DOI: 10.1016/j.bmc.2007.05.039
BindingDB Entry DOI: 10.7270/Q2K64HS0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50130959
PNG
(2-(2,4-Dichloro-phenyl)-5-dipropylamino-3-ethyl-6-...)
Show SMILES CCCN(CCC)c1c(C)nc(-c2ccc(Cl)cc2Cl)n(CC)c1=O
Show InChI InChI=1S/C19H25Cl2N3O/c1-5-10-23(11-6-2)17-13(4)22-18(24(7-3)19(17)25)15-9-8-14(20)12-16(15)21/h8-9,12H,5-7,10-11H2,1-4H3
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15n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.


Bioorg Med Chem Lett 13: 2497-500 (2003)


BindingDB Entry DOI: 10.7270/Q2C53K72
More data for this
Ligand-Target Pair
D(3) 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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16n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D3 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50030490
PNG
(CHEMBL3344469)
Show SMILES [H][C@@]12Cc3sc(CC(C)Cl)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C19H22ClNO2S/c1-11(20)5-14-6-13-10-21-4-3-12-7-18(23-2)17(22)8-15(12)16(21)9-19(13)24-14/h6-8,11,16,22H,3-5,9-10H2,1-2H3/t11?,16-/s2
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16n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50030488
PNG
(CHEMBL3344467)
Show SMILES [H][C@@]12Cc3sc(CCCl)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C18H20ClNO2S/c1-22-17-7-11-3-5-20-10-12-6-13(2-4-19)23-18(12)9-15(20)14(11)8-16(17)21/h6-8,15,21H,2-5,9-10H2,1H3/t15-/s2
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16n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from D1 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156549
PNG
(4-(2-((S)-2-((S)-3-hydroxyoctyl)-5-oxopyrrolidin-1...)
Show SMILES CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C21H31NO4/c1-2-3-4-5-19(23)12-10-18-11-13-20(24)22(18)15-14-16-6-8-17(9-7-16)21(25)26/h6-9,18-19,23H,2-5,10-15H2,1H3,(H,25,26)/t18-,19-/m0/s1
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17n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50156546
PNG
(4-(2-((S)-2-((S)-5-cyclobutyl-3-hydroxypentyl)-5-o...)
Show SMILES O[C@@H](CCC1CCC1)CC[C@H]1CCC(=O)N1CCc1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H31NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-8,16,19-20,24H,1-3,6,9-15H2,(H,26,27)/t19-,20-/m0/s1
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18n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to human EP4 receptor


J Med Chem 47: 6124-7 (2004)


Article DOI: 10.1021/jm049290a
BindingDB Entry DOI: 10.7270/Q2P84BBQ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50030481
PNG
(CHEMBL3344458)
Show SMILES [H][C@@]12Cc3sc(CCCC)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C20H25NO2S/c1-3-4-5-15-8-14-12-21-7-6-13-9-19(23-2)18(22)10-16(13)17(21)11-20(14)24-15/h8-10,17,22H,3-7,11-12H2,1-2H3/t17-/s2
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18n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50030489
PNG
(CHEMBL3344468)
Show SMILES [H][C@@]12Cc3sc(CCCCl)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C19H22ClNO2S/c1-23-18-8-12-4-6-21-11-13-7-14(3-2-5-20)24-19(13)10-16(21)15(12)9-17(18)22/h7-9,16,22H,2-6,10-11H2,1H3/t16-/s2
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18n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D2 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50030482
PNG
(CHEMBL3344459)
Show SMILES [H][C@@]12Cc3sc(CC(C)C)cc3CN1CCc1cc(OC)c(O)cc21 |r|
Show InChI InChI=1/C20H25NO2S/c1-12(2)6-15-7-14-11-21-5-4-13-8-19(23-3)18(22)9-16(13)17(21)10-20(14)24-15/h7-9,12,17,22H,4-6,10-11H2,1-3H3/t17-/s2
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20n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiperone from D3 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis


Bioorg Med Chem 22: 5838-46 (2014)


Article DOI: 10.1016/j.bmc.2014.09.024
BindingDB Entry DOI: 10.7270/Q2NC62SQ
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50130971
PNG
(5-Dipropylamino-3-ethyl-2-(2-methoxy-4,6-dimethyl-...)
Show SMILES CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CC)c1=O |(3.84,5.04,;3.84,3.5,;2.51,2.73,;2.51,1.18,;1.18,.41,;1.18,-1.13,;-.16,-1.9,;3.84,.41,;3.84,-1.13,;2.51,-1.9,;5.18,-1.9,;6.52,-1.13,;7.86,-1.9,;7.86,-3.44,;6.52,-4.22,;9.2,-4.22,;10.53,-3.44,;11.86,-4.22,;10.52,-1.89,;9.19,-1.13,;9.17,.39,;10.51,1.19,;6.52,.41,;7.84,1.17,;7.84,2.71,;5.18,1.18,;5.18,2.73,)|
Show InChI InChI=1S/C22H33N3O2/c1-8-11-24(12-9-2)20-17(6)23-21(25(10-3)22(20)26)19-16(5)13-15(4)14-18(19)27-7/h13-14H,8-12H2,1-7H3
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21n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.


Bioorg Med Chem Lett 13: 2497-500 (2003)


BindingDB Entry DOI: 10.7270/Q2C53K72
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50094707
PNG
(CHEMBL3589346)
Show SMILES [H][C@]12C[C@@H]([C@]([H])(O1)C(=C2c1ccc(O)cc1)c1ccc(O)cc1)S(=O)(=O)Oc1ccccc1 |r,c:8,TLB:23:3:7.8:6,THB:9:8:2.3:6,16:7:2.3:6|
Show InChI InChI=1S/C55H84N16O16S4.C40H48N2O6/c1-4-27(2)43(58)54(86)69-38-26-91-89-24-36-46(78)60-21-42(75)70-17-7-10-39(70)53(85)62-31(9-5-6-16-56)47(79)63-32(19-29-12-14-30(73)15-13-29)48(80)65-34(22-72)49(81)66-35(44(59)76)23-88-90-25-37(68-51(38)83)50(82)64-33(20-41(57)74)55(87)71-18-8-11-40(71)52(84)61-28(3)45(77)67-36;1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h12-15,27-28,31-40,43,72-73H,4-11,16-26,56,58H2,1-3H3,(H2,57,74)(H2,59,76)(H,60,78)(H,61,84)(H,62,85)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,77)(H,68,83)(H,69,86);9-14,21-24,31-32H,15-20H2,1-8H3/q;+2/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,43-;31-,32+/m00/s1
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22n/an/an/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay


J Med Chem 58: 4550-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00099
BindingDB Entry DOI: 10.7270/Q2Z321CF
More data for this
Ligand-Target Pair
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