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Compile Data Set for Download or QSAR

Found 768 hits with Last Name = 'feher' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase PLK4


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



TBA

Curated by ChEMBL


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


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.160n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.25n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK4


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



TBA

Curated by ChEMBL


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


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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0.490n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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0.630n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


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



EntreMed Inc.

Curated by ChEMBL


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


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
BindingDB Entry DOI: 10.7270/Q2Q52RCN
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50375881
PNG
(CHEMBL408746)
Show SMILES CC(CNCCCCc1ccnnc1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1C2CCC1CC2)-c1cc(C)cc(C)c1 |w:1.0,THB:26:28:30.31:33.34|
Show InChI InChI=1S/C37H47N5O/c1-24-18-25(2)20-28(19-24)35-34(26(3)22-38-16-7-6-8-27-15-17-39-40-23-27)32-21-29(9-14-33(32)41-35)37(4,5)36(43)42-30-10-11-31(42)13-12-30/h9,14-15,17-21,23,26,30-31,38,41H,6-8,10-13,16,22H2,1-5H3
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0.700n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


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



TBA

Curated by ChEMBL


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


J Med Chem 58: 147-69 (2015)


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


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



EntreMed Inc.

Curated by ChEMBL


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


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


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50122657
PNG
(CHEMBL21126 | N-{4-[5-[(Benzyl-methyl-amino)-methy...)
Show SMILES CCC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C37H32F2N4O3S/c1-3-32(44)40-26-19-17-25(18-20-26)34-29(22-41(2)21-24-11-6-4-7-12-24)33-35(45)43(27-13-8-5-9-14-27)37(46)42(36(33)47-34)23-28-30(38)15-10-16-31(28)39/h4-20H,3,21-23H2,1-2H3,(H,40,44)
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0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50375882
PNG
(CHEMBL411526)
Show SMILES CNCCNc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1
Show InChI InChI=1S/C28H37N5O5/c1-16-13-19-20(28(4,5)38-27(19,2)3)15-17(16)14-18-9-10-21(37-18)23(34)31-22-24(35-7)32-26(30-12-11-29-6)33-25(22)36-8/h9-10,13,15,29H,11-12,14H2,1-8H3,(H,31,34)(H,30,32,33)
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1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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1.04n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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1.39n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


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



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


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


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



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin)


J Med Chem 58: 130-46 (2015)


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


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



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215203
PNG
(1-(2,6-difluorobenzyl)-6-(4-chloro-2-methylbenzyl)...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3ccc(Cl)cc3C)CCc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C32H34ClF2N5O2/c1-22-18-24(33)10-9-23(22)19-38-15-12-30-27(20-38)31(41)39(17-16-37(2)14-11-25-6-3-4-13-36-25)32(42)40(30)21-26-28(34)7-5-8-29(26)35/h3-10,13,18H,11-12,14-17,19-21H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215208
PNG
(6-(2,4-dimethylbenzyl)-1-(2,6-difluorobenzyl)-3-(2...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3ccc(C)cc3C)CCc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C33H37F2N5O2/c1-23-10-11-25(24(2)19-23)20-38-16-13-31-28(21-38)32(41)39(18-17-37(3)15-12-26-7-4-5-14-36-26)33(42)40(31)22-27-29(34)8-6-9-30(27)35/h4-11,14,19H,12-13,15-18,20-22H2,1-3H3
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5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50140097
PNG
(1-(2,6-Difluoro-benzyl)-5-(2-fluoro-3-methoxy-phen...)
Show SMILES COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C)NCc2nccs2)c1=O |wD:26.28,(4.83,2.23,;3.49,1.44,;3.5,-.13,;4.84,-.88,;4.86,-2.42,;3.54,-3.2,;2.2,-2.44,;2.19,-.91,;1.07,.21,;.88,-3.22,;.88,-4.77,;2.23,-5.52,;-.44,-5.54,;-.44,-7.08,;-1.78,-7.86,;-3.1,-7.08,;-4.21,-5.97,;-4.44,-7.86,;-4.44,-9.4,;-3.09,-10.16,;-1.77,-9.38,;-.68,-10.47,;-1.79,-4.78,;-3.12,-5.55,;-1.79,-3.24,;-3.12,-2.47,;-3.12,-.91,;-1.77,-.13,;-4.47,-.13,;-4.47,1.44,;-5.96,1.94,;-7.24,1.06,;-8.47,2,;-7.97,3.47,;-6.41,3.45,;-.47,-2.46,;-.47,-.92,)|
Show InChI InChI=1S/C26H25F3N4O3S/c1-15(31-12-22-30-10-11-37-22)13-33-25(34)23(17-6-4-9-21(36-3)24(17)29)16(2)32(26(33)35)14-18-19(27)7-5-8-20(18)28/h4-11,15,31H,12-14H2,1-3H3/t15-/m1/s1
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6n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50126767
PNG
(7-Ethyl-4-methyl-9-[4-(2-piperidin-1-yl-ethoxy)-ph...)
Show SMILES CCc1ccc-2c(c1)C(Cc1cc(O)cc(C)c-21)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H35NO2/c1-3-22-7-12-27-29(18-22)28(20-24-19-25(32)17-21(2)30(24)27)23-8-10-26(11-9-23)33-16-15-31-13-5-4-6-14-31/h7-12,17-19,28,32H,3-6,13-16,20H2,1-2H3
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8.69n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215223
PNG
(1-(2,6-difluorobenzyl)-6-(4-(methylthio)benzyl)-3-...)
Show SMILES CSc1ccc(CN2CCc3c(C2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1
Show InChI InChI=1S/C32H35F2N5O2S/c1-36(16-13-24-6-3-4-15-35-24)18-19-38-31(40)27-21-37(20-23-9-11-25(42-2)12-10-23)17-14-30(27)39(32(38)41)22-26-28(33)7-5-8-29(26)34/h3-12,15H,13-14,16-22H2,1-2H3
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10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215184
PNG
((R)-1-(2,6-difluorobenzyl)-6-(4-chlorobenzyl)-3-((...)
Show SMILES Fc1cccc(F)c1Cn1c2CCN(Cc3ccc(Cl)cc3)Cc2c(=O)n(C[C@H]2CCCN2CCc2ccccn2)c1=O
Show InChI InChI=1S/C33H34ClF2N5O2/c34-24-11-9-23(10-12-24)19-38-17-14-31-28(21-38)32(42)41(33(43)40(31)22-27-29(35)7-3-8-30(27)36)20-26-6-4-16-39(26)18-13-25-5-1-2-15-37-25/h1-3,5,7-12,15,26H,4,6,13-14,16-22H2/t26-/m1/s1
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10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215168
PNG
(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-(methy...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3sc4ccccc4c3C)CCc2n(Cc2c(F)cccc2C(F)(F)F)c1=O
Show InChI InChI=1S/C35H35F4N5O2S/c1-23-25-9-3-4-12-31(25)47-32(23)22-42-17-14-30-27(20-42)33(45)43(19-18-41(2)16-13-24-8-5-6-15-40-24)34(46)44(30)21-26-28(35(37,38)39)10-7-11-29(26)36/h3-12,15H,13-14,16-22H2,1-2H3
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10n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


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



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin)


J Med Chem 58: 130-46 (2015)


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


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



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


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


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



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215165
PNG
(1-(2,6-difluorobenzyl)-6-(4-(ethylthio)benzyl)-3-(...)
Show SMILES CCSc1ccc(CN2CCc3c(C2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1
Show InChI InChI=1S/C33H37F2N5O2S/c1-3-43-26-12-10-24(11-13-26)21-38-18-15-31-28(22-38)32(41)39(20-19-37(2)17-14-25-7-4-5-16-36-25)33(42)40(31)23-27-29(34)8-6-9-30(27)35/h4-13,16H,3,14-15,17-23H2,1-2H3
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15n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215209
PNG
(1-(2,6-difluorobenzyl)-3-(2-(methyl(2-(pyridin-2-y...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3sc4ccccc4c3C)CCc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C34H35F2N5O2S/c1-23-25-9-3-4-12-31(25)44-32(23)22-39-17-14-30-27(20-39)33(42)40(19-18-38(2)16-13-24-8-5-6-15-37-24)34(43)41(30)21-26-28(35)10-7-11-29(26)36/h3-12,15H,13-14,16-22H2,1-2H3
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15n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215214
PNG
(1-(2,6-difluorobenzyl)-6-(4-chlorobenzyl)-3-(2-(me...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3ccc(Cl)cc3)CCc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C31H32ClF2N5O2/c1-36(15-12-24-5-2-3-14-35-24)17-18-38-30(40)26-20-37(19-22-8-10-23(32)11-9-22)16-13-29(26)39(31(38)41)21-25-27(33)6-4-7-28(25)34/h2-11,14H,12-13,15-21H2,1H3
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17n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215218
PNG
((R)-1-(2,6-difluorobenzyl)-6-(4-chlorobenzyl)-3-((...)
Show SMILES Fc1cccc(F)c1Cn1c2CCN(Cc3ccc(Cl)cc3)Cc2c(=O)n(C[C@H]2CCCN2Cc2ccccn2)c1=O
Show InChI InChI=1S/C32H32ClF2N5O2/c33-23-11-9-22(10-12-23)17-37-16-13-30-27(20-37)31(41)40(32(42)39(30)21-26-28(34)7-3-8-29(26)35)19-25-6-4-15-38(25)18-24-5-1-2-14-36-24/h1-3,5,7-12,14,25H,4,6,13,15-21H2/t25-/m1/s1
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20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215204
PNG
(1-(2,6-difluorobenzyl)-6-(4-ethylbenzyl)-3-(2-(met...)
Show SMILES CCc1ccc(CN2CCc3c(C2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1
Show InChI InChI=1S/C33H37F2N5O2/c1-3-24-10-12-25(13-11-24)21-38-18-15-31-28(22-38)32(41)39(20-19-37(2)17-14-26-7-4-5-16-36-26)33(42)40(31)23-27-29(34)8-6-9-30(27)35/h4-13,16H,3,14-15,17-23H2,1-2H3
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20n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50375883
PNG
(CHEMBL260816)
Show SMILES COc1ccc(CN2CC3CC(N4C(=O)N(CCN5CCOCC5)C(=O)C34C2)c2ccc(N(C)C)c3ccccc23)cc1NC(C)=O |w:9.9,11.31,26.29|
Show InChI InChI=1S/C36H44N6O5/c1-24(43)37-30-19-25(9-12-33(30)46-4)21-40-22-26-20-32(29-10-11-31(38(2)3)28-8-6-5-7-27(28)29)42-35(45)41(34(44)36(26,42)23-40)14-13-39-15-17-47-18-16-39/h5-12,19,26,32H,13-18,20-23H2,1-4H3,(H,37,43)
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21n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


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



EntreMed Inc.

Curated by ChEMBL


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


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50128007
PNG
(1-(2,6-difluoro-benzyl)-5-(2,3-dihydro-benzo[1,4]d...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c(c(C)n(Cc2c(F)cccc2F)c1=O)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C30H30F2N4O4/c1-20-28(21-9-10-26-27(18-21)40-17-16-39-26)29(37)35(15-14-34(2)13-11-22-6-3-4-12-33-22)30(38)36(20)19-23-24(31)7-5-8-25(23)32/h3-10,12,18H,11,13-17,19H2,1-2H3
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24n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215193
PNG
(6-(2,4-dimethylbenzyl)-1-(2,6-difluorobenzyl)-3-((...)
Show SMILES Cc1ccc(CN2CCc3c(C2)c(=O)n(CC2CCCCN2Cc2ccccn2)c(=O)n3Cc2c(F)cccc2F)c(C)c1 |w:16.16|
Show InChI InChI=1S/C35H39F2N5O2/c1-24-12-13-26(25(2)18-24)19-39-17-14-33-30(22-39)34(43)42(35(44)41(33)23-29-31(36)10-7-11-32(29)37)21-28-9-4-6-16-40(28)20-27-8-3-5-15-38-27/h3,5,7-8,10-13,15,18,28H,4,6,9,14,16-17,19-23H2,1-2H3
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25n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50437870
PNG
(CHEMBL2407901)
Show SMILES COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34
Show InChI InChI=1S/C23H30N6O4/c1-28-7-4-8-29(2)20(30)14-33-19-11-17(5-6-18(19)32-10-9-31-3)27-23-21-16(13-28)12-24-22(21)25-15-26-23/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H2,24,25,26,27)
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25n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215211
PNG
((R)-1-(2,6-difluorobenzyl)-6-(4-chlorobenzyl)-3-((...)
Show SMILES Fc1cccc(F)c1Cn1c2CCN(Cc3ccc(Cl)cc3)Cc2c(=O)n(C[C@H]2CCCCN2CCc2ccccn2)c1=O
Show InChI InChI=1S/C34H36ClF2N5O2/c35-25-12-10-24(11-13-25)20-39-18-15-32-29(22-39)33(43)42(34(44)41(32)23-28-30(36)8-5-9-31(28)37)21-27-7-2-4-17-40(27)19-14-26-6-1-3-16-38-26/h1,3,5-6,8-13,16,27H,2,4,7,14-15,17-23H2/t27-/m1/s1
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30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215179
PNG
(1-(2,6-difluorobenzyl)-6-(4-(trifluoromethyl)benzy...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3ccc(cc3)C(F)(F)F)CCc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C32H32F5N5O2/c1-39(15-12-24-5-2-3-14-38-24)17-18-41-30(43)26-20-40(19-22-8-10-23(11-9-22)32(35,36)37)16-13-29(26)42(31(41)44)21-25-27(33)6-4-7-28(25)34/h2-11,14H,12-13,15-21H2,1H3
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30n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215190
PNG
(1-(2,6-difluoro-benzyl)-6-(4-methyl-benzyl)-3-{2-[...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3ccc(C)cc3)CCc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C32H35F2N5O2/c1-23-9-11-24(12-10-23)20-37-17-14-30-27(21-37)31(40)38(19-18-36(2)16-13-25-6-3-4-15-35-25)32(41)39(30)22-26-28(33)7-5-8-29(26)34/h3-12,15H,13-14,16-22H2,1-2H3
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35n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50224310
PNG
(5-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CN=C(N)N)CC1)C(C)(C)CCC2(C)C |(6.78,4.17,;7.56,2.84,;9.09,2.85,;9.88,1.51,;9.1,.17,;7.57,.17,;6.81,1.51,;5.27,1.5,;4.5,.17,;5.27,-1.17,;4.24,-2.31,;2.83,-1.68,;2.99,-.15,;1.5,-2.45,;1.5,-3.99,;.17,-1.68,;-1.17,-2.45,;-2.5,-1.68,;-3.84,-2.45,;-5.18,-1.68,;-5.18,-.13,;-6.51,.64,;-7.84,-.13,;-9.18,.63,;-10.51,-.14,;-9.18,2.17,;-3.84,.65,;-2.5,-.13,;9.86,-1.16,;8.32,-1.15,;10.63,-2.48,;11.41,-1.17,;12.19,.17,;11.42,1.52,;12.95,1.52,;11.01,3.01,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)
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40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50109237
PNG
(6-[(Benzyl-methyl-amino)-methyl]-1-(2-fluoro-benzy...)
Show SMILES CCOC(=O)c1cn(Cc2ccccc2F)c2cc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)C(C)C)cc1
Show InChI InChI=1S/C36H37FN4O4/c1-5-45-36(44)30-22-40(21-27-13-9-10-14-31(27)37)33-19-29(26-15-17-28(18-16-26)38-34(42)24(2)3)32(41(33)35(30)43)23-39(4)20-25-11-7-6-8-12-25/h6-19,22,24H,5,20-21,23H2,1-4H3,(H,38,42)
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44n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215221
PNG
((R)-1-(2,6-difluorobenzyl)-6-(4-chlorobenzyl)-3-(2...)
Show SMILES CN[C@@H](Cn1c(=O)c2CN(Cc3ccc(Cl)cc3)CCc2n(Cc2c(F)cccc2F)c1=O)c1ccccc1
Show InChI InChI=1S/C30H29ClF2N4O2/c1-34-27(21-6-3-2-4-7-21)19-37-29(38)24-17-35(16-20-10-12-22(31)13-11-20)15-14-28(24)36(30(37)39)18-23-25(32)8-5-9-26(23)33/h2-13,27,34H,14-19H2,1H3/t27-/m0/s1
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45n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50116237
PNG
(6-Benzo[1,3]dioxol-5-yl-3-[(benzyl-methyl-amino)-m...)
Show SMILES COc1ccc(cc1)-c1nc2n(Cc3ccccc3F)c(C)c(-c3ccc4OCOc4c3)c(=O)n2c1CN(C)Cc1ccccc1
Show InChI InChI=1S/C37H33FN4O4/c1-24-34(27-15-18-32-33(19-27)46-23-45-32)36(43)42-31(22-40(2)20-25-9-5-4-6-10-25)35(26-13-16-29(44-3)17-14-26)39-37(42)41(24)21-28-11-7-8-12-30(28)38/h4-19H,20-23H2,1-3H3
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47n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50375887
PNG
(CHEMBL260552)
Show SMILES CNC(Cn1c(=O)c2CN(Cc3ccc(C)cc3C)CCc2n(Cc2c(F)cccc2F)c1=O)c1ccccc1 |w:2.1|
Show InChI InChI=1S/C32H34F2N4O2/c1-21-12-13-24(22(2)16-21)17-36-15-14-30-26(18-36)31(39)38(20-29(35-3)23-8-5-4-6-9-23)32(40)37(30)19-25-27(33)10-7-11-28(25)34/h4-13,16,29,35H,14-15,17-20H2,1-3H3
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50n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50375880
PNG
(CHEMBL405449)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2cc(c(CN(C)Cc3ccccc3)cc2c1=O)-c1ccc(NC(=O)CC)cc1
Show InChI InChI=1S/C37H35F2N3O4/c1-4-35(43)40-27-16-14-25(15-17-27)28-19-34-29(18-26(28)21-41(3)20-24-10-7-6-8-11-24)36(44)31(37(45)46-5-2)23-42(34)22-30-32(38)12-9-13-33(30)39/h6-19,23H,4-5,20-22H2,1-3H3,(H,40,43)
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50n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of GnRH receptor


Bioorg Med Chem 16: 422-7 (2008)


Article DOI: 10.1016/j.bmc.2007.09.026
BindingDB Entry DOI: 10.7270/Q2Z60PXR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215175
PNG
((R)-1-(2,6-difluorobenzyl)-6-(4-chlorobenzyl)-3-(2...)
Show SMILES CN(C)[C@@H](Cn1c(=O)c2CN(Cc3ccc(Cl)cc3)CCc2n(Cc2c(F)cccc2F)c1=O)c1ccccc1
Show InChI InChI=1S/C31H31ClF2N4O2/c1-35(2)29(22-7-4-3-5-8-22)20-38-30(39)25-18-36(17-21-11-13-23(32)14-12-21)16-15-28(25)37(31(38)40)19-24-26(33)9-6-10-27(24)34/h3-14,29H,15-20H2,1-2H3/t29-/m0/s1
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70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50385164
PNG
(CHEMBL2035944)
Show SMILES Clc1ccc(CNC(=O)[C@H]2CN(CC3CC3)C[C@H]2C(=O)NC2CCN(Cc3ccccc3)C2)c(Cl)c1 |r|
Show InChI InChI=1S/C28H34Cl2N4O2/c29-22-9-8-21(26(30)12-22)13-31-27(35)24-17-34(15-20-6-7-20)18-25(24)28(36)32-23-10-11-33(16-23)14-19-4-2-1-3-5-19/h1-5,8-9,12,20,23-25H,6-7,10-11,13-18H2,(H,31,35)(H,32,36)/t23?,24-,25+/m0/s1
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70n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3565-74 (2012)


Article DOI: 10.1016/j.bmc.2012.04.001
BindingDB Entry DOI: 10.7270/Q24M95K5
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215177
PNG
(1-(2-fluorobenzyl)-3-(2-(methyl(2-(pyridin-2-yl)et...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3sc4ccccc4c3C)CCc2n(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C34H36FN5O2S/c1-24-27-11-4-6-13-31(27)43-32(24)23-38-18-15-30-28(22-38)33(41)39(20-19-37(2)17-14-26-10-7-8-16-36-26)34(42)40(30)21-25-9-3-5-12-29(25)35/h3-13,16H,14-15,17-23H2,1-2H3
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80n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50215217
PNG
(1-(2,6-difluoro-benzyl)-6-(2-methyl-benzyl)-3-{2-[...)
Show SMILES CN(CCc1ccccn1)CCn1c(=O)c2CN(Cc3ccccc3C)CCc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C32H35F2N5O2/c1-23-8-3-4-9-24(23)20-37-17-14-30-27(21-37)31(40)38(19-18-36(2)16-13-25-10-5-6-15-35-25)32(41)39(30)22-26-28(33)11-7-12-29(26)34/h3-12,15H,13-14,16-22H2,1-2H3
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85n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells


Bioorg Med Chem 15: 5590-603 (2007)


Article DOI: 10.1016/j.bmc.2007.05.029
BindingDB Entry DOI: 10.7270/Q2VH5NJG
More data for this
Ligand-Target Pair
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