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Compile Data Set for Download or QSAR

Found 652 hits with Last Name = 'van den berg' and Initial = 'rj'   
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
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376888
PNG
(CHEMBL415279)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC(CC1)C(=O)NCC#Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C50H50F2N8O6/c1-3-53-49(65)55-38-22-20-36(21-23-38)45-43(60-47(63)40(48(64)66-4-2)31-59(50(60)56-45)30-39-41(51)18-11-19-42(39)52)32-57(29-35-15-9-6-10-16-35)33-44(61)58-27-24-37(25-28-58)46(62)54-26-12-17-34-13-7-5-8-14-34/h5-11,13-16,18-23,31,37H,3-4,24-30,32-33H2,1-2H3,(H,54,62)(H2,53,55,65)
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140n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376892
PNG
(CHEMBL406958)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCC(=O)NCC#Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C46H44F2N8O6/c1-3-49-45(61)52-34-22-20-33(21-23-34)42-39(56-43(59)36(44(60)62-4-2)28-55(46(56)53-42)27-35-37(47)18-11-19-38(35)48)29-54(26-32-15-9-6-10-16-32)30-41(58)51-25-40(57)50-24-12-17-31-13-7-5-8-14-31/h5-11,13-16,18-23,28H,3-4,24-27,29-30H2,1-2H3,(H,50,57)(H,51,58)(H2,49,52,61)
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170n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376889
PNG
(CHEMBL260647)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C49H48F2N8O6/c1-3-52-48(64)54-36-24-22-35(23-25-36)44-42(59-46(62)38(47(63)65-4-2)30-57(49(59)55-44)29-37-39(50)19-11-20-40(37)51)31-56(28-34-16-9-6-10-17-34)32-43(60)58-27-13-21-41(58)45(61)53-26-12-18-33-14-7-5-8-15-33/h5-11,14-17,19-20,22-25,30,41H,3-4,13,21,26-29,31-32H2,1-2H3,(H,53,61)(H2,52,54,64)/t41-/m0/s1
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260n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376893
PNG
(CHEMBL262334)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C50H52F2N8O6/c1-3-53-49(65)56-38-26-24-37(25-27-38)46-43(60-47(63)40(48(64)66-4-2)32-59(50(60)57-46)31-39-41(51)21-14-22-42(39)52)33-58(30-36-18-10-6-11-19-36)34-45(62)55-28-13-7-12-23-44(61)54-29-15-20-35-16-8-5-9-17-35/h5-6,8-11,14,16-19,21-22,24-27,32H,3-4,7,12-13,23,28-31,33-34H2,1-2H3,(H,54,61)(H,55,62)(H2,53,56,65)
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380n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376878
PNG
(CHEMBL436906)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC(CC1)C(=O)NCC#Cc1cccc(c1)C#CCNC(=O)C1CCN(CC1)C(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C94H94F4N16O12/c1-5-99-91(123)103-69-36-32-65(33-37-69)83-79(113-87(119)73(89(121)125-7-3)55-111(93(113)105-83)53-71-75(95)28-16-29-76(71)96)57-107(51-63-20-11-9-12-21-63)59-81(115)109-46-40-67(41-47-109)85(117)101-44-18-26-61-24-15-25-62(50-61)27-19-45-102-86(118)68-42-48-110(49-43-68)82(116)60-108(52-64-22-13-10-14-23-64)58-80-84(66-34-38-70(39-35-66)104-92(124)100-6-2)106-94-112(54-72-77(97)30-17-31-78(72)98)56-74(88(120)114(80)94)90(122)126-8-4/h9-17,20-25,28-39,50,55-56,67-68H,5-8,40-49,51-54,57-60H2,1-4H3,(H,101,117)(H,102,118)(H2,99,103,123)(H2,100,104,124)
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400n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376877
PNG
(CHEMBL259878)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)[C@H](C)NC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C88H86F4N16O12/c1-7-93-85(117)99-63-39-35-61(36-40-63)77-73(107-81(113)67(83(115)119-9-3)49-105(87(107)101-77)47-65-69(89)27-17-28-70(65)90)51-103(45-59-21-13-11-14-22-59)53-75(109)97-55(5)79(111)95-43-19-25-57-31-33-58(34-32-57)26-20-44-96-80(112)56(6)98-76(110)54-104(46-60-23-15-12-16-24-60)52-74-78(62-37-41-64(42-38-62)100-86(118)94-8-2)102-88-106(48-66-71(91)29-18-30-72(66)92)50-68(82(114)108(74)88)84(116)120-10-4/h11-18,21-24,27-42,49-50,55-56H,7-10,43-48,51-54H2,1-6H3,(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H2,93,99,117)(H2,94,100,118)/t55-,56-/m0/s1
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480n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376883
PNG
(CHEMBL404611)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCC(=O)N1CCC(CC1)C(=O)NCC#Cc1ccccc1C#CCNC(=O)C1CCN(CC1)C(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C93H93F4N17O11/c1-4-98-90(123)103-69-35-31-65(32-36-69)84-78(113-81(116)43-50-111(92(113)105-84)54-71-74(94)27-15-28-75(71)95)57-107(52-61-19-9-7-10-20-61)59-80(115)102-51-82(117)109-46-39-67(40-47-109)86(119)100-44-17-25-63-23-13-14-24-64(63)26-18-45-101-87(120)68-41-48-110(49-42-68)83(118)60-108(53-62-21-11-8-12-22-62)58-79-85(66-33-37-70(38-34-66)104-91(124)99-5-2)106-93-112(55-72-76(96)29-16-30-77(72)97)56-73(88(121)114(79)93)89(122)125-6-3/h7-16,19-24,27-38,43,50,56,67-68H,4-6,39-42,44-49,51-55,57-60H2,1-3H3,(H,100,119)(H,101,120)(H,102,115)(H2,98,103,123)(H2,99,104,124)
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500n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376873
PNG
(CHEMBL438168)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC(CC1)C(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)C1CCN(CC1)C(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C94H94F4N16O12/c1-5-99-91(123)103-69-37-33-65(34-38-69)83-79(113-87(119)73(89(121)125-7-3)55-111(93(113)105-83)53-71-75(95)25-15-26-76(71)96)57-107(51-63-19-11-9-12-20-63)59-81(115)109-47-41-67(42-48-109)85(117)101-45-17-23-61-29-31-62(32-30-61)24-18-46-102-86(118)68-43-49-110(50-44-68)82(116)60-108(52-64-21-13-10-14-22-64)58-80-84(66-35-39-70(40-36-66)104-92(124)100-6-2)106-94-112(54-72-77(97)27-16-28-78(72)98)56-74(88(120)114(80)94)90(122)126-8-4/h9-16,19-22,25-40,55-56,67-68H,5-8,41-54,57-60H2,1-4H3,(H,101,117)(H,102,118)(H2,99,103,123)(H2,100,104,124)
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510n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376896
PNG
(CHEMBL262599)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCC(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C86H82F4N16O12/c1-5-91-83(115)97-61-37-33-59(34-38-61)77-71(105-79(111)65(81(113)117-7-3)49-103(85(105)99-77)47-63-67(87)25-15-26-68(63)88)51-101(45-57-19-11-9-12-20-57)53-75(109)95-43-73(107)93-41-17-23-55-29-31-56(32-30-55)24-18-42-94-74(108)44-96-76(110)54-102(46-58-21-13-10-14-22-58)52-72-78(60-35-39-62(40-36-60)98-84(116)92-6-2)100-86-104(48-64-69(89)27-16-28-70(64)90)50-66(80(112)106(72)86)82(114)118-8-4/h9-16,19-22,25-40,49-50H,5-8,41-48,51-54H2,1-4H3,(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H2,91,97,115)(H2,92,98,116)
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530n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376890
PNG
(CHEMBL261649)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCC(=O)NCC#Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C48H48F2N8O6/c1-3-51-47(63)54-36-24-22-35(23-25-36)44-41(58-45(61)38(46(62)64-4-2)30-57(48(58)55-44)29-37-39(49)19-11-20-40(37)50)31-56(28-34-16-9-6-10-17-34)32-43(60)53-27-13-21-42(59)52-26-12-18-33-14-7-5-8-15-33/h5-11,14-17,19-20,22-25,30H,3-4,13,21,26-29,31-32H2,1-2H3,(H,52,59)(H,53,60)(H2,51,54,63)
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580n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376895
PNG
(CHEMBL406960)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCC(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)CCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C90H90F4N16O12/c1-5-95-87(119)101-65-41-37-63(38-42-65)81-75(109-83(115)69(85(117)121-7-3)53-107(89(109)103-81)51-67-71(91)27-15-28-72(67)92)55-105(49-61-21-11-9-12-22-61)57-79(113)99-47-19-31-77(111)97-45-17-25-59-33-35-60(36-34-59)26-18-46-98-78(112)32-20-48-100-80(114)58-106(50-62-23-13-10-14-24-62)56-76-82(64-39-43-66(44-40-64)102-88(120)96-6-2)104-90-108(52-68-73(93)29-16-30-74(68)94)54-70(84(116)110(76)90)86(118)122-8-4/h9-16,21-24,27-30,33-44,53-54H,5-8,19-20,31-32,45-52,55-58H2,1-4H3,(H,97,111)(H,98,112)(H,99,113)(H,100,114)(H2,95,101,119)(H2,96,102,120)
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600n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376875
PNG
(CHEMBL260812)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)CCCCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C94H98F4N16O12/c1-5-99-91(123)105-69-45-41-67(42-46-69)85-79(113-87(119)73(89(121)125-7-3)57-111(93(113)107-85)55-71-75(95)31-21-32-76(71)96)59-109(53-65-25-13-9-14-26-65)61-83(117)103-49-19-11-17-35-81(115)101-51-23-29-63-37-39-64(40-38-63)30-24-52-102-82(116)36-18-12-20-50-104-84(118)62-110(54-66-27-15-10-16-28-66)60-80-86(68-43-47-70(48-44-68)106-92(124)100-6-2)108-94-112(56-72-77(97)33-22-34-78(72)98)58-74(88(120)114(80)94)90(122)126-8-4/h9-10,13-16,21-22,25-28,31-34,37-48,57-58H,5-8,11-12,17-20,35-36,49-56,59-62H2,1-4H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H2,99,105,123)(H2,100,106,124)
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620n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376899
PNG
(CHEMBL260318)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1ccccc1C#CCNC(=O)CCCCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C91H94F4N16O10/c1-4-96-88(119)102-68-43-39-66(40-44-68)84-77(110-83(116)47-52-108(90(110)104-84)55-70-73(92)33-21-34-74(70)93)58-106(53-62-25-11-7-12-26-62)60-81(114)100-48-19-9-15-37-79(112)98-50-23-31-64-29-17-18-30-65(64)32-24-51-99-80(113)38-16-10-20-49-101-82(115)61-107(54-63-27-13-8-14-28-63)59-78-85(67-41-45-69(46-42-67)103-89(120)97-5-2)105-91-109(56-71-75(94)35-22-36-76(71)95)57-72(86(117)111(78)91)87(118)121-6-3/h7-8,11-14,17-18,21-22,25-30,33-36,39-47,52,57H,4-6,9-10,15-16,19-20,37-38,48-51,53-56,58-61H2,1-3H3,(H,98,112)(H,99,113)(H,100,114)(H,101,115)(H2,96,102,119)(H2,97,103,120)
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700n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376876
PNG
(CHEMBL408760)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N[C@@H](C(C)C)C(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)[C@@H](NC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C92H94F4N16O12/c1-9-97-89(121)101-65-41-37-63(38-42-65)81-75(111-85(117)69(87(119)123-11-3)51-109(91(111)105-81)49-67-71(93)29-19-30-72(67)94)53-107(47-61-23-15-13-16-24-61)55-77(113)103-79(57(5)6)83(115)99-45-21-27-59-33-35-60(36-34-59)28-22-46-100-84(116)80(58(7)8)104-78(114)56-108(48-62-25-17-14-18-26-62)54-76-82(64-39-43-66(44-40-64)102-90(122)98-10-2)106-92-110(50-68-73(95)31-20-32-74(68)96)52-70(86(118)112(76)92)88(120)124-12-4/h13-20,23-26,29-44,51-52,57-58,79-80H,9-12,45-50,53-56H2,1-8H3,(H,99,115)(H,100,116)(H,103,113)(H,104,114)(H2,97,101,121)(H2,98,102,122)/t79-,80-/m0/s1
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720n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376874
PNG
(CHEMBL260750)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccc(cc1)C#CCNC(=O)[C@@H]1CCCN1C(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C92H90F4N16O12/c1-5-97-89(121)101-65-41-37-63(38-42-65)81-77(111-85(117)69(87(119)123-7-3)53-107(91(111)103-81)51-67-71(93)27-15-28-72(67)94)55-105(49-61-21-11-9-12-22-61)57-79(113)109-47-19-31-75(109)83(115)99-45-17-25-59-33-35-60(36-34-59)26-18-46-100-84(116)76-32-20-48-110(76)80(114)58-106(50-62-23-13-10-14-24-62)56-78-82(64-39-43-66(44-40-64)102-90(122)98-6-2)104-92-108(52-68-73(95)29-16-30-74(68)96)54-70(86(118)112(78)92)88(120)124-8-4/h9-16,21-24,27-30,33-44,53-54,75-76H,5-8,19-20,31-32,45-52,55-58H2,1-4H3,(H,99,115)(H,100,116)(H2,97,101,121)(H2,98,102,122)/t75-,76-/m0/s1
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740n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376891
PNG
(CHEMBL439076)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N[C@@H](C(C)C)C(=O)NCC#Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C49H50F2N8O6/c1-5-52-48(64)54-36-24-22-35(23-25-36)44-41(59-46(62)38(47(63)65-6-2)29-58(49(59)56-44)28-37-39(50)20-13-21-40(37)51)30-57(27-34-17-11-8-12-18-34)31-42(60)55-43(32(3)4)45(61)53-26-14-19-33-15-9-7-10-16-33/h7-13,15-18,20-25,29,32,43H,5-6,26-28,30-31H2,1-4H3,(H,53,61)(H,55,60)(H2,52,54,64)/t43-/m0/s1
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770n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376880
PNG
(CHEMBL436862)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCC(=O)NCC#Cc1cccc(c1)C#CCNC(=O)CCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C90H90F4N16O12/c1-5-95-87(119)101-65-40-36-63(37-41-65)81-75(109-83(115)69(85(117)121-7-3)53-107(89(109)103-81)51-67-71(91)30-16-31-72(67)92)55-105(49-61-22-11-9-12-23-61)57-79(113)99-46-20-34-77(111)97-44-18-28-59-26-15-27-60(48-59)29-19-45-98-78(112)35-21-47-100-80(114)58-106(50-62-24-13-10-14-25-62)56-76-82(64-38-42-66(43-39-64)102-88(120)96-6-2)104-90-108(52-68-73(93)32-17-33-74(68)94)54-70(84(116)110(76)90)86(118)122-8-4/h9-17,22-27,30-33,36-43,48,53-54H,5-8,20-21,34-35,44-47,49-52,55-58H2,1-4H3,(H,97,111)(H,98,112)(H,99,113)(H,100,114)(H2,95,101,119)(H2,96,102,120)
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820n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376885
PNG
(CHEMBL262335)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCCCC(=O)NCC#Cc1ccccc1C#CCNC(=O)CCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C87H86F4N16O10/c1-4-92-84(115)98-64-39-35-62(36-40-64)80-73(106-79(112)43-48-104(86(106)100-80)51-66-69(88)29-15-30-70(66)89)54-102(49-58-21-9-7-10-22-58)56-77(110)96-46-19-33-75(108)94-44-17-27-60-25-13-14-26-61(60)28-18-45-95-76(109)34-20-47-97-78(111)57-103(50-59-23-11-8-12-24-59)55-74-81(63-37-41-65(42-38-63)99-85(116)93-5-2)101-87-105(52-67-71(90)31-16-32-72(67)91)53-68(82(113)107(74)87)83(114)117-6-3/h7-16,21-26,29-32,35-43,48,53H,4-6,19-20,33-34,44-47,49-52,54-57H2,1-3H3,(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H2,92,98,115)(H2,93,99,116)
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840n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376884
PNG
(CHEMBL429690)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccccc1C#CCNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C93H92F4N18O12/c1-4-98-90(125)104-66-39-35-64(36-40-66)84-77(114-81(118)43-48-110(92(114)106-84)53-68-71(94)29-15-30-72(68)95)56-108(51-60-21-9-7-10-22-60)58-79(116)102-49-82(119)112-46-19-33-75(112)86(121)100-44-17-27-62-25-13-14-26-63(62)28-18-45-101-87(122)76-34-20-47-113(76)83(120)50-103-80(117)59-109(52-61-23-11-8-12-24-61)57-78-85(65-37-41-67(42-38-65)105-91(126)99-5-2)107-93-111(54-69-73(96)31-16-32-74(69)97)55-70(88(123)115(78)93)89(124)127-6-3/h7-16,21-26,29-32,35-43,48,55,75-76H,4-6,19-20,33-34,44-47,49-54,56-59H2,1-3H3,(H,100,121)(H,101,122)(H,102,116)(H,103,117)(H2,98,104,125)(H2,99,105,126)/t75-,76-/m0/s1
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850n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376897
PNG
(CHEMBL406084)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1cccc(c1)C#CCNC(=O)CCCCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C94H98F4N16O12/c1-5-99-91(123)105-69-44-40-67(41-45-69)85-79(113-87(119)73(89(121)125-7-3)57-111(93(113)107-85)55-71-75(95)34-22-35-76(71)96)59-109(53-65-26-13-9-14-27-65)61-83(117)103-48-19-11-17-38-81(115)101-50-24-32-63-30-21-31-64(52-63)33-25-51-102-82(116)39-18-12-20-49-104-84(118)62-110(54-66-28-15-10-16-29-66)60-80-86(68-42-46-70(47-43-68)106-92(124)100-6-2)108-94-112(56-72-77(97)36-23-37-78(72)98)58-74(88(120)114(80)94)90(122)126-8-4/h9-10,13-16,21-23,26-31,34-37,40-47,52,57-58H,5-8,11-12,17-20,38-39,48-51,53-56,59-62H2,1-4H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H2,99,105,123)(H2,100,106,124)
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930n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376879
PNG
(CHEMBL266172)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N1CCC[C@H]1C(=O)NCC#Cc1cccc(c1)C#CCNC(=O)[C@@H]1CCCN1C(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C92H90F4N16O12/c1-5-97-89(121)101-65-40-36-63(37-41-65)81-77(111-85(117)69(87(119)123-7-3)53-107(91(111)103-81)51-67-71(93)30-16-31-72(67)94)55-105(49-61-22-11-9-12-23-61)57-79(113)109-46-20-34-75(109)83(115)99-44-18-28-59-26-15-27-60(48-59)29-19-45-100-84(116)76-35-21-47-110(76)80(114)58-106(50-62-24-13-10-14-25-62)56-78-82(64-38-42-66(43-39-64)102-90(122)98-6-2)104-92-108(52-68-73(95)32-17-33-74(68)96)54-70(86(118)112(78)92)88(120)124-8-4/h9-17,22-27,30-33,36-43,48,53-54,75-76H,5-8,20-21,34-35,44-47,49-52,55-58H2,1-4H3,(H,99,115)(H,100,116)(H2,97,101,121)(H2,98,102,122)/t75-,76-/m0/s1
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930n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376900
PNG
(CHEMBL258970)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)NCC(=O)NCC#Cc1ccccc1C#CCNC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C83H78F4N16O10/c1-4-88-80(111)94-60-35-31-58(32-36-60)76-69(102-75(108)39-42-100(82(102)96-76)47-62-65(84)27-15-28-66(62)85)50-98(45-54-19-9-7-10-20-54)52-73(106)92-43-71(104)90-40-17-25-56-23-13-14-24-57(56)26-18-41-91-72(105)44-93-74(107)53-99(46-55-21-11-8-12-22-55)51-70-77(59-33-37-61(38-34-59)95-81(112)89-5-2)97-83-101(48-63-67(86)29-16-30-68(63)87)49-64(78(109)103(70)83)79(110)113-6-3/h7-16,19-24,27-39,42,49H,4-6,40-41,43-48,50-53H2,1-3H3,(H,90,104)(H,91,105)(H,92,106)(H,93,107)(H2,88,94,111)(H2,89,95,112)
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1.00E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376898
PNG
(CHEMBL408759)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCC(=O)NCC#Cc1cccc(c1)C#CCNC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C86H82F4N16O12/c1-5-91-83(115)97-61-36-32-59(33-37-61)77-71(105-79(111)65(81(113)117-7-3)49-103(85(105)99-77)47-63-67(87)28-16-29-68(63)88)51-101(45-57-20-11-9-12-21-57)53-75(109)95-43-73(107)93-40-18-26-55-24-15-25-56(42-55)27-19-41-94-74(108)44-96-76(110)54-102(46-58-22-13-10-14-23-58)52-72-78(60-34-38-62(39-35-60)98-84(116)92-6-2)100-86-104(48-64-69(89)30-17-31-70(64)90)50-66(80(112)106(72)86)82(114)118-8-4/h9-17,20-25,28-39,42,49-50H,5-8,40-41,43-48,51-54H2,1-4H3,(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H2,91,97,115)(H2,92,98,116)
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1.10E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376894
PNG
(CHEMBL259220)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C47H46F2N8O6/c1-4-50-46(62)53-35-23-21-34(22-24-35)42-40(57-44(60)37(45(61)63-5-2)28-56(47(57)54-42)27-36-38(48)19-12-20-39(36)49)29-55(26-33-16-10-7-11-17-33)30-41(58)52-31(3)43(59)51-25-13-18-32-14-8-6-9-15-32/h6-12,14-17,19-24,28,31H,4-5,25-27,29-30H2,1-3H3,(H,51,59)(H,52,58)(H2,50,53,62)/t31-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376881
PNG
(CHEMBL406713)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N[C@@H](C(C)C)C(=O)NCC#Cc1cccc(c1)C#CCNC(=O)[C@@H](NC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C92H94F4N16O12/c1-9-97-89(121)101-65-40-36-63(37-41-65)81-75(111-85(117)69(87(119)123-11-3)51-109(91(111)105-81)49-67-71(93)32-20-33-72(67)94)53-107(47-61-24-15-13-16-25-61)55-77(113)103-79(57(5)6)83(115)99-44-22-30-59-28-19-29-60(46-59)31-23-45-100-84(116)80(58(7)8)104-78(114)56-108(48-62-26-17-14-18-27-62)54-76-82(64-38-42-66(43-39-64)102-90(122)98-10-2)106-92-110(50-68-73(95)34-21-35-74(68)96)52-70(86(118)112(76)92)88(120)124-12-4/h13-21,24-29,32-43,46,51-52,57-58,79-80H,9-12,44-45,47-50,53-56H2,1-8H3,(H,99,115)(H,100,116)(H,103,113)(H,104,114)(H2,97,101,121)(H2,98,102,122)/t79-,80-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376887
PNG
(CHEMBL436878)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc1ccccc1C#CCNC(=O)[C@H](C)NC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C87H85F4N17O11/c1-6-92-84(117)99-63-37-33-61(34-38-63)78-72(107-77(112)41-44-105(86(107)101-78)48-65-68(88)29-17-30-69(65)89)51-104(47-58-23-13-10-14-24-58)54-76(111)98-56(5)81(114)95-43-20-28-60-26-16-15-25-59(60)27-19-42-94-80(113)55(4)97-74(109)45-96-75(110)53-103(46-57-21-11-9-12-22-57)52-73-79(62-35-39-64(40-36-62)100-85(118)93-7-2)102-87-106(49-66-70(90)31-18-32-71(66)91)50-67(82(115)108(73)87)83(116)119-8-3/h9-18,21-26,29-41,44,50,55-56H,6-8,42-43,45-49,51-54H2,1-5H3,(H,94,113)(H,95,114)(H,96,110)(H,97,109)(H,98,111)(H2,92,99,117)(H2,93,100,118)/t55-,56-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376886
PNG
(CHEMBL436697)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)ccc(=O)n2c1CN(CC(=O)N[C@@H](C(C)C)C(=O)NCC#Cc1ccccc1C#CCNC(=O)[C@@H](NC(=O)CNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C91H93F4N17O11/c1-8-96-88(121)101-65-39-35-63(36-40-65)82-74(111-79(116)43-46-109(90(111)105-82)50-67-70(92)31-19-32-71(67)93)53-108(49-60-25-15-12-16-26-60)56-78(115)104-81(58(6)7)85(118)99-45-22-30-62-28-18-17-27-61(62)29-21-44-98-84(117)80(57(4)5)103-76(113)47-100-77(114)55-107(48-59-23-13-11-14-24-59)54-75-83(64-37-41-66(42-38-64)102-89(122)97-9-2)106-91-110(51-68-72(94)33-20-34-73(68)95)52-69(86(119)112(75)91)87(120)123-10-3/h11-20,23-28,31-43,46,52,57-58,80-81H,8-10,44-45,47-51,53-56H2,1-7H3,(H,98,117)(H,99,118)(H,100,114)(H,103,113)(H,104,115)(H2,96,101,121)(H2,97,102,122)/t80-,81-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50376882
PNG
(CHEMBL437260)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc1cccc(c1)C#CCNC(=O)[C@H](C)NC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C88H86F4N16O12/c1-7-93-85(117)99-63-38-34-61(35-39-63)77-73(107-81(113)67(83(115)119-9-3)49-105(87(107)101-77)47-65-69(89)30-18-31-70(65)90)51-103(45-59-22-13-11-14-23-59)53-75(109)97-55(5)79(111)95-42-20-28-57-26-17-27-58(44-57)29-21-43-96-80(112)56(6)98-76(110)54-104(46-60-24-15-12-16-25-60)52-74-78(62-36-40-64(41-37-62)100-86(118)94-8-2)102-88-106(48-66-71(91)32-19-33-72(66)92)50-68(82(114)108(74)88)84(116)120-10-4/h11-19,22-27,30-41,44,49-50,55-56H,7-10,42-43,45-48,51-54H2,1-6H3,(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H2,93,99,117)(H2,94,100,118)/t55-,56-/m0/s1
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5.30E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells


Bioorg Med Chem 16: 3744-58 (2008)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 0.00100n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028244
PNG
(CHEMBL3354627)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H32F3NO5/c26-25(27,28)20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-34-12-6-2-5-11-29-14-22(31)24(33)23(32)21(29)15-30/h1,3-4,7-10,13,21-24,30-33H,2,5-6,11-12,14-16H2/t21-,22+,23-,24-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028180
PNG
(CHEMBL3354625)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C24H32FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h1,3-4,7-10,13,21-24,27-30H,2,5-6,11-12,14-16H2/t21-,22+,23-,24-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028179
PNG
(CHEMBL3354624)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1F)-c1ccccc1
Show InChI InChI=1S/C24H32FNO5/c25-20-13-18(17-7-3-1-4-8-17)9-10-19(20)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h1,3-4,7-10,13,21-24,27-30H,2,5-6,11-12,14-16H2/t21-,22+,23-,24-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM18355
PNG
((2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-...)
Show SMILES CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028255
PNG
(CHEMBL3354635)
Show SMILES OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H32F3NO5/c26-25(27,28)20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-34-12-6-2-5-11-29-14-22(31)24(33)23(32)21(29)15-30/h1,3-4,7-10,13,21-24,30-33H,2,5-6,11-12,14-16H2/t21-,22-,23+,24+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028254
PNG
(CHEMBL3354634)
Show SMILES OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C25H32F3NO5/c26-25(27,28)20-13-18(17-7-3-1-4-8-17)9-10-19(20)16-34-12-6-2-5-11-29-14-22(31)24(33)23(32)21(29)15-30/h1,3-4,7-10,13,21-24,30-33H,2,5-6,11-12,14-16H2/t21-,22-,23+,24+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028181
PNG
(CHEMBL3354626)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C25H32F3NO5/c26-25(27,28)20-13-18(17-7-3-1-4-8-17)9-10-19(20)16-34-12-6-2-5-11-29-14-22(31)24(33)23(32)21(29)15-30/h1,3-4,7-10,13,21-24,30-33H,2,5-6,11-12,14-16H2/t21-,22+,23-,24-/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM18355
PNG
((2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-...)
Show SMILES CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human GBA2


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha glucosidase


Bioorg Med Chem Lett 19: 6600-3 (2009)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028256
PNG
(CHEMBL3354636)
Show SMILES OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1F)-c1ccccc1
Show InChI InChI=1S/C24H32FNO5/c25-20-13-18(17-7-3-1-4-8-17)9-10-19(20)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h1,3-4,7-10,13,21-24,27-30H,2,5-6,11-12,14-16H2/t21-,22-,23+,24+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028221
PNG
(CHEMBL3354041)
Show SMILES Cc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
Show InChI InChI=1S/C25H35NO5/c1-18-7-3-4-8-21(18)20-11-9-19(10-12-20)17-31-14-6-2-5-13-26-15-23(28)25(30)24(29)22(26)16-27/h3-4,7-12,22-25,27-30H,2,5-6,13-17H2,1H3/t22-,23+,24-,25-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028257
PNG
(CHEMBL3354637)
Show SMILES OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C24H32FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h1,3-4,7-10,13,21-24,27-30H,2,5-6,11-12,14-16H2/t21-,22-,23+,24+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Mus musculus)
BDBM50211257
PNG
(CHEMBL3895863)
Show SMILES OC(c1cnn(n1)C(=O)N1C[C@@H](CC[C@@H]1Cc1ccccc1)OCC#C)(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C31H28F2N4O3/c1-2-18-40-28-17-16-27(19-22-6-4-3-5-7-22)36(21-28)30(38)37-34-20-29(35-37)31(39,23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h1,3-15,20,27-28,39H,16-19,21H2/t27-,28-/m1/s1
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n/an/a 0.631n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of MB064 probe binding to DAGLalpha in mouse brain membrane proteome preincubated for 30 mins followed by MB064 probe addition measured af...


Citation and Details
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens)
BDBM50211240
PNG
(CHEMBL3897587)
Show SMILES OC(c1cnn(n1)C(=O)N1C[C@@H](CC[C@@H]1Cc1ccccc1)OCC1CC1)(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C32H32F2N4O3/c33-26-12-8-24(9-13-26)32(40,25-10-14-27(34)15-11-25)30-19-35-38(36-30)31(39)37-20-29(41-21-23-6-7-23)17-16-28(37)18-22-4-2-1-3-5-22/h1-5,8-15,19,23,28-29,40H,6-7,16-18,20-21H2/t28-,29-/m1/s1
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n/an/a 0.631n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes overexpressing MAGL using natural substrate 1-stearoyl-2-arachidonoly-s...


Citation and Details
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens)
BDBM50211271
PNG
(CHEMBL3913807)
Show SMILES CO[C@@H]1CC[C@H](Cc2ccccc2)N(C1)C(=O)n1ncc(n1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C29H28F2N4O3/c1-38-26-16-15-25(17-20-5-3-2-4-6-20)34(19-26)28(36)35-32-18-27(33-35)29(37,21-7-11-23(30)12-8-21)22-9-13-24(31)14-10-22/h2-14,18,25-26,37H,15-17,19H2,1H3/t25-,26-/m1/s1
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n/an/a 0.794n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes overexpressing MAGL using natural substrate 1-stearoyl-2-arachidonoly-s...


Citation and Details
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens)
BDBM50211266
PNG
(CHEMBL3906477)
Show SMILES O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(nn1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2/t25-/m1/s1
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n/an/a 0.794n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell membranes using PNP butyrate as substrate by colorimetric assay


Citation and Details
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens)
BDBM50211265
PNG
(CHEMBL3954476)
Show SMILES OC(c1cnn(n1)C(=O)N1CCCC[C@@H]1Cc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C28H26F2N4O2/c29-23-13-9-21(10-14-23)28(36,22-11-15-24(30)16-12-22)26-19-31-34(32-26)27(35)33-17-5-4-8-25(33)18-20-6-2-1-3-7-20/h1-3,6-7,9-16,19,25,36H,4-5,8,17-18H2/t25-/m1/s1
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n/an/a 0.794n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes overexpressing MAGL using natural substrate 1-stearoyl-2-arachidonoly-s...


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50312527
PNG
(CHEMBL1086996 | N-[5-(Adamantan-1-yl-methoxy)-pent...)
Show SMILES OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19-,20+,21+,22?/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 by HPLC


J Med Chem 53: 689-98 (2010)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease by fluorimetric analysis


ACS Med Chem Lett 2: 519-522 (2011)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50028176
PNG
(CHEMBL3354621)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H31F2NO5/c25-24(26,11-4-12-27-13-21(29)23(31)22(30)20(27)14-28)16-32-15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,20-23,28-31H,4,11-16H2/t20-,21+,22-,23-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 (unknown origin)


J Med Chem 57: 9096-104 (2014)

More data for this
Ligand-Target Pair
Beta-glucosidase


(Homo sapiens)
BDBM50312529
PNG
(CHEMBL1088158 | N-[5-(Adamantan-1-yl-methoxy)-pent...)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20+,21-,22?/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of GBA2 by HPLC


J Med Chem 53: 689-98 (2010)

More data for this
Ligand-Target Pair
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