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Compile Data Set for Download or QSAR

Found 18742 hits with Last Name = 'chen' and Initial = 'c'   
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
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235302
PNG
(CHEMBL4099771)
Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)|
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0.00200n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)|
Show InChI InChI=1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/s2
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0.0120n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370582
PNG
(CHEMBL1791306)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42-,43-,50-,51+,52-,53+,54-,55-,56+,57-,58-,59-,62+,63+/m0/s1
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>0.0700n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292914
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-22(32-28(35)20-13-18-3-1-2-4-21(18)31-15-20)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,22,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t22-,24-,27+,29+,30-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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0.0900n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292918
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24-,27+,29+,30-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068811
PNG
(CHEMBL149218 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)ccc2nc(N)nc(N)c12
Show InChI InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068812
PNG
(CHEMBL146917 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-c...)
Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.110n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292916
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-10-8-19-15-24-30(36)12-11-21(32-28(35)22-9-7-18-3-1-2-4-20(18)31-22)27-29(30,25(19)26(23)37-27)13-14-33(24)16-17-5-6-17/h1-4,7-10,17,21,24,27,34,36H,5-6,11-16H2,(H,32,35)/t21-,24-,27+,29+,30-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292915
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-22(32-28(35)20-13-18-3-1-2-4-21(18)31-15-20)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,22,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t22-,24+,27-,29-,30+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50266857
PNG
((1S,5R,13R,17S)-4-(cyclopropylmethyl)-10-hydroxy-1...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H26N2O5/c29-18-7-6-16-13-20-26(33-24(31)17-3-1-2-11-27-17)9-8-19(30)23-25(26,21(16)22(18)32-23)10-12-28(20)14-15-4-5-15/h1-3,6-7,11,15,20,23,29H,4-5,8-10,12-14H2/t20-,23+,25+,26-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 1825-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.093
BindingDB Entry DOI: 10.7270/Q2GX4CH2
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292922
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccnc1 |r|
Show InChI InChI=1S/C26H29N3O4/c30-19-6-5-16-12-20-26(32)8-7-18(28-24(31)17-2-1-10-27-13-17)23-25(26,21(16)22(19)33-23)9-11-29(20)14-15-3-4-15/h1-2,5-6,10,13,15,18,20,23,30,32H,3-4,7-9,11-12,14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50448167
PNG
(CHEMBL3120318)
Show SMILES CC\C(c1cccc(NS(C)(=O)=O)c1)=C1\c2ccccc2COc2ccccc12
Show InChI InChI=1S/C24H23NO3S/c1-3-20(17-10-8-11-19(15-17)25-29(2,26)27)24-21-12-5-4-9-18(21)16-28-23-14-7-6-13-22(23)24/h4-15,25H,3,16H2,1-2H3/b24-20+
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0.146n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells


J Med Chem 57: 849-60 (2014)


Article DOI: 10.1021/jm401616g
BindingDB Entry DOI: 10.7270/Q23X885F
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292923
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cccnc1 |r|
Show InChI InChI=1S/C26H29N3O4/c30-19-6-5-16-12-20-26(32)8-7-18(28-24(31)17-2-1-10-27-13-17)23-25(26,21(16)22(19)33-23)9-11-29(20)14-15-3-4-15/h1-2,5-6,10,13,15,18,20,23,30,32H,3-4,7-9,11-12,14H2,(H,28,31)/t18-,20+,23-,25-,26+/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068810
PNG
(CHEMBL149164 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C28H28N8O6/c29-23-22-20(35-28(30)36-23)12-11-17(33-22)14-32-16-9-7-15(8-10-16)24(37)34-21(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-12,21,32H,3,6,13-14H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,35,36)
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0.190n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50122654
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CONC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
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0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50067485
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
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0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261242
PNG
((R)-1-(2-fluoro-6-(methylsulfonyl)benzyl)-3-(2-ami...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2S(C)(=O)=O)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r,wD:29.31,(31.4,-35.83,;30.07,-36.61,;30.08,-38.15,;31.42,-38.92,;31.42,-40.46,;30.09,-41.23,;28.76,-40.46,;28.75,-38.92,;27.41,-38.16,;27.43,-41.23,;27.43,-42.77,;28.76,-43.54,;26.1,-43.53,;26.1,-45.07,;27.43,-45.84,;28.76,-45.07,;27.42,-44.3,;30.09,-45.84,;30.09,-47.38,;28.76,-48.15,;27.43,-47.38,;26.09,-48.15,;24.75,-48.91,;26.85,-49.49,;25.33,-46.81,;24.77,-42.77,;23.44,-43.54,;24.77,-41.23,;23.44,-40.46,;22.1,-41.24,;22.11,-42.78,;20.77,-40.48,;20.77,-38.93,;19.44,-38.17,;18.1,-38.94,;18.11,-40.49,;19.45,-41.25,;26.1,-40.45,;26.1,-38.91,)|
Show InChI InChI=1S/C28H27F2N3O5S/c1-17-25(19-11-7-13-23(38-2)26(19)30)27(34)33(16-22(31)18-9-5-4-6-10-18)28(35)32(17)15-20-21(29)12-8-14-24(20)39(3,36)37/h4-14,22H,15-16,31H2,1-3H3/t22-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292917
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-10-8-19-15-24-30(36)12-11-21(32-28(35)22-9-7-18-3-1-2-4-20(18)31-22)27-29(30,25(19)26(23)37-27)13-14-33(24)16-17-5-6-17/h1-4,7-10,17,21,24,27,34,36H,5-6,11-16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50448165
PNG
(CHEMBL3120320)
Show SMILES [#6]S(=O)(=O)[#7]-c1cccc(\[#6]=[#6]-2/c3ccccc3-[#6]-[#6]-c3ccccc-23)c1
Show InChI InChI=1S/C23H21NO2S/c1-27(25,26)24-20-10-6-7-17(15-20)16-23-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)23/h2-12,15-16,24H,13-14H2,1H3
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0.226n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells


J Med Chem 57: 849-60 (2014)


Article DOI: 10.1021/jm401616g
BindingDB Entry DOI: 10.7270/Q23X885F
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50152456
PNG
((S)-3-{3-[4-(3-Acetylamino-phenyl)-piperidin-1-yl]...)
Show SMILES COCC1=C([C@@H](N(C(=O)NCCCN2CCC(CC2)c2cccc(NC(C)=O)c2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]T226296 from rat recombinant MCH1 receptor


J Med Chem 50: 3883-90 (2007)


Article DOI: 10.1021/jm060383x
BindingDB Entry DOI: 10.7270/Q25D8RJM
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50152456
PNG
((S)-3-{3-[4-(3-Acetylamino-phenyl)-piperidin-1-yl]...)
Show SMILES COCC1=C([C@@H](N(C(=O)NCCCN2CCC(CC2)c2cccc(NC(C)=O)c2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells


J Med Chem 50: 3870-82 (2007)


Article DOI: 10.1021/jm060381c
BindingDB Entry DOI: 10.7270/Q2930SWM
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50037135
PNG
((4aR,7aR,12bS)-3-Cyclopropylmethyl-9-hydroxy-2,3,4...)
Show SMILES Oc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(CC4CC4)CC[C@]213
Show InChI InChI=1S/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2/t13-,18-,19-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]-Naloxone (0.5 nM)


J Med Chem 37: 3121-7 (1994)


BindingDB Entry DOI: 10.7270/Q2PK0F6R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090516
PNG
(5-tert-Butyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl...)
Show SMILES CN1CCC[C@@H]1Cc1c[nH]c2ccc(cc12)C(C)(C)C
Show InChI InChI=1S/C18H26N2/c1-18(2,3)14-7-8-17-16(11-14)13(12-19-17)10-15-6-5-9-20(15)4/h7-8,11-12,15,19H,5-6,9-10H2,1-4H3/t15-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50448166
PNG
(CHEMBL3120319)
Show SMILES C\C(c1cccc(NS(C)(=O)=O)c1)=C1\c2ccccc2COc2ccccc12
Show InChI InChI=1S/C23H21NO3S/c1-16(17-9-7-10-19(14-17)24-28(2,25)26)23-20-11-4-3-8-18(20)15-27-22-13-6-5-12-21(22)23/h3-14,24H,15H2,1-2H3/b23-16+
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0.257n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells


J Med Chem 57: 849-60 (2014)


Article DOI: 10.1021/jm401616g
BindingDB Entry DOI: 10.7270/Q23X885F
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
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/t15-,18+,19+,20-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 1825-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.093
BindingDB Entry DOI: 10.7270/Q2GX4CH2
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
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/t15-,18+,19+,20-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50448168
PNG
(CHEMBL3120317)
Show SMILES CC\C(c1cccc(NS(C)(=O)=O)c1)=C1/c2ccccc2OCc2cccc(OC)c12
Show InChI InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-
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0.268n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells


J Med Chem 57: 849-60 (2014)


Article DOI: 10.1021/jm401616g
BindingDB Entry DOI: 10.7270/Q23X885F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells


J Med Chem 57: 849-60 (2014)


Article DOI: 10.1021/jm401616g
BindingDB Entry DOI: 10.7270/Q23X885F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090517
PNG
(5-Isopropyl-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
Show InChI InChI=1S/C17H24N2/c1-12(2)13-6-7-17-16(10-13)14(11-18-17)9-15-5-4-8-19(15)3/h6-7,10-12,15,18H,4-5,8-9H2,1-3H3/t15-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50377898
PNG
(CHEMBL256109)
Show SMILES COc1cccc(c1Cl)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](C)NC2CCCC2)c1=O |wD:29.31,(31.26,-23.84,;29.93,-24.61,;29.93,-26.15,;31.27,-26.92,;31.27,-28.47,;29.93,-29.23,;28.61,-28.46,;28.6,-26.92,;27.27,-26.16,;27.27,-29.22,;27.27,-30.77,;28.6,-31.54,;25.93,-31.53,;25.93,-33.07,;25.11,-34.38,;23.57,-34.34,;22.84,-32.98,;22.77,-35.65,;23.51,-37,;25.05,-37.04,;25.85,-35.73,;27.39,-35.76,;28.93,-35.75,;27.38,-37.3,;27.41,-34.22,;24.61,-30.76,;23.27,-31.53,;24.61,-29.22,;23.28,-28.45,;21.95,-29.22,;21.95,-30.76,;20.61,-28.45,;20.61,-26.91,;21.85,-26,;21.37,-24.54,;19.83,-24.54,;19.36,-26.01,;25.94,-28.45,;25.94,-26.91,)|
Show InChI InChI=1S/C28H30ClF4N3O3/c1-16(34-18-8-4-5-9-18)14-36-26(37)24(19-10-6-13-23(39-3)25(19)29)17(2)35(27(36)38)15-20-21(28(31,32)33)11-7-12-22(20)30/h6-7,10-13,16,18,34H,4-5,8-9,14-15H2,1-3H3/t16-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50258880
PNG
(8-(dio-tolylmethyl)-3-phenyl-8-azabicyclo[3.2.1]oc...)
Show SMILES Cc1ccccc1C(N1C2CCC1CC(O)(C2)c1ccccc1)c1ccccc1C |THB:15:14:8:10.11|
Show InChI InChI=1S/C28H31NO/c1-20-10-6-8-14-25(20)27(26-15-9-7-11-21(26)2)29-23-16-17-24(29)19-28(30,18-23)22-12-4-3-5-13-22/h3-15,23-24,27,30H,16-19H2,1-2H3
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 2519-23 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50448166
PNG
(CHEMBL3120319)
Show SMILES C\C(c1cccc(NS(C)(=O)=O)c1)=C1\c2ccccc2COc2ccccc12
Show InChI InChI=1S/C23H21NO3S/c1-16(17-9-7-10-19(14-17)24-28(2,25)26)23-20-11-4-3-8-18(20)15-27-22-13-6-5-12-21(22)23/h3-14,24H,15H2,1-2H3/b23-16+
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0.342n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells


J Med Chem 57: 849-60 (2014)


Article DOI: 10.1021/jm401616g
BindingDB Entry DOI: 10.7270/Q23X885F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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0.350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50377895
PNG
(CHEMBL556355)
Show InChI InChI=1S/C28H30ClF4N3O4.ClH/c1-16-24(19-9-5-12-23(40-2)25(19)29)26(38)36(13-18(15-37)34-17-7-3-4-8-17)27(39)35(16)14-20-21(28(31,32)33)10-6-11-22(20)30;/h5-6,9-12,17-18,34,37H,3-4,7-8,13-15H2,1-2H3;1H/t18-;/m1./s1
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0.360n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GnRHR


Bioorg Med Chem Lett 18: 3344-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.029
BindingDB Entry DOI: 10.7270/Q2CJ8FBF
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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0.360n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells


J Med Chem 57: 849-60 (2014)


Article DOI: 10.1021/jm401616g
BindingDB Entry DOI: 10.7270/Q23X885F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.370n/an/an/an/an/an/an/an/a



State University of New York



Assay Description
Enzyme inhibition assay for silanediols, carbinols, and indinavir using assay system C.


Chem Biol 8: 1161-6 (2001)


BindingDB Entry DOI: 10.7270/Q20V8B63
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50292920
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1 |r|
Show InChI InChI=1S/C26H29N3O4/c30-19-4-3-17-13-20-26(32)8-5-18(28-24(31)16-6-10-27-11-7-16)23-25(26,21(17)22(19)33-23)9-12-29(20)14-15-1-2-15/h3-4,6-7,10-11,15,18,20,23,30,32H,1-2,5,8-9,12-14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from monocloned mu opioid receptor expressed in CHO cells


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50122652
PNG
(1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)ami...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C37H33F2N5O3S/c1-3-40-36(46)41-26-19-17-25(18-20-26)33-29(22-42(2)21-24-11-6-4-7-12-24)32-34(45)44(27-13-8-5-9-14-27)37(47)43(35(32)48-33)23-28-30(38)15-10-16-31(28)39/h4-20H,3,21-23H2,1-2H3,(H2,40,41,46)
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0.400n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068809
PNG
(CHEMBL150607 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C29H30N8O6/c1-15-17(14-34-24-22(15)23(30)36-29(31)37-24)13-33-18-10-8-16(9-11-18)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14,21,33H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,34,36,37)
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0.400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090519
PNG
(CHEMBL300519 | [2-(5-Isopropyl-1H-indol-3-yl)-ethy...)
Show SMILES CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C15H22N2/c1-11(2)12-5-6-15-14(9-12)13(10-16-15)7-8-17(3)4/h5-6,9-11,16H,7-8H2,1-4H3
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0.400n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50098391
PNG
((S)-4-(2-(azetidin-2-yl)ethoxy)-7-chloro-2-oxo-N-(...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCN2)c2cc(C(=O)Nc3ccncn3)c(Cl)cc2[nH]c1=O |r|
Show InChI InChI=1S/C28H28ClN5O3/c1-15-10-18(11-16(2)17(15)3)25-26(37-9-6-19-4-8-31-19)21-12-20(22(29)13-23(21)33-28(25)36)27(35)34-24-5-7-30-14-32-24/h5,7,10-14,19,31H,4,6,8-9H2,1-3H3,(H,33,36)(H,30,32,34,35)/t19-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 13: 3617-22 (2003)


BindingDB Entry DOI: 10.7270/Q24X576N
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373621
PNG
(CHEMBL403414)
Show SMILES CN(C1CCN(CC1)S(C)(=O)=O)C(=O)Nc1ccc(cc1)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C20H23F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,23,26)
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50247803
PNG
(Beta-Funeltrexamine | CHEMBL473136 | beta-funaltre...)
Show SMILES COC(=O)\C=C\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 1825-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.093
BindingDB Entry DOI: 10.7270/Q2GX4CH2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068813
PNG
(CHEMBL149962 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C28H28N8O6/c29-22-20-12-15(14-33-23(20)36-28(30)35-22)13-32-17-9-7-16(8-10-17)24(37)34-21(27(41)42)6-3-11-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-10,12,14,21,32H,3,6,11,13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,33,35,36)
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0.410n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50247803
PNG
(Beta-Funeltrexamine | CHEMBL473136 | beta-funaltre...)
Show SMILES COC(=O)\C=C\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Activity at monocloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 52: 1416-27 (2010)


Article DOI: 10.1021/jm801272c
BindingDB Entry DOI: 10.7270/Q2416XZ6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50202412
PNG
(3-Chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-...)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 |r|
Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1
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0.440n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Inhibition of human bradykinin B1 receptor


Bioorg Med Chem Lett 18: 5027-31 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.014
BindingDB Entry DOI: 10.7270/Q2NG4QDX
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50166441
PNG
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)
Show SMILES COc1cccc(c1Cl)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C27H22ClF4N3O3/c1-38-23-12-5-9-17(24(23)28)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)29)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand


Bioorg Med Chem Lett 15: 2519-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.057
BindingDB Entry DOI: 10.7270/Q2M044ZX
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50166441
PNG
((R)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-am...)
Show SMILES COc1cccc(c1Cl)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](N)c2ccccc2)c1=O |r|
Show InChI InChI=1S/C27H22ClF4N3O3/c1-38-23-12-5-9-17(24(23)28)18-13-34(14-19-20(27(30,31)32)10-6-11-21(19)29)26(37)35(25(18)36)15-22(33)16-7-3-2-4-8-16/h2-13,22H,14-15,33H2,1H3/t22-/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.450n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc

Curated by ChEMBL


Assay Description
Binding affinity at human GnRH receptor


J Med Chem 51: 3331-48 (2008)


Article DOI: 10.1021/jm701249f
BindingDB Entry DOI: 10.7270/Q2KD1XQ0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50090523
PNG
(2-(5-tert-Butyl-1-methyl-1H-indol-3-yl)-ethylamine...)
Show SMILES Cn1cc(CCN)c2cc(ccc12)C(C)(C)C
Show InChI InChI=1S/C15H22N2/c1-15(2,3)12-5-6-14-13(9-12)11(7-8-16)10-17(14)4/h5-6,9-10H,7-8,16H2,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.450n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Binding affinity for human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 10: 1707-9 (2000)


BindingDB Entry DOI: 10.7270/Q2GF0SRT
More data for this
Ligand-Target Pair
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