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PubMed code 9784092

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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 receptor


(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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n/an/a 0.200n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane ...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50369395
PNG
(ELIGARD | LEUPROLIDE)
Show SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor the membrane fra...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		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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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor the membrane fra...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50067488
PNG
(2-(4-Amino-phenyl)-3-[(benzyl-methyl-amino)-methyl...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(N)cc1
Show InChI InChI=1S/C32H29F2N3O3S/c1-3-40-32(39)25-19-37(18-23-26(33)10-7-11-27(23)34)31-28(29(25)38)24(17-36(2)16-20-8-5-4-6-9-20)30(41-31)21-12-14-22(35)15-13-21/h4-15,19H,3,16-18,35H2,1-2H3
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50067484
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C33H30F2N2O4S/c1-4-41-33(39)26-20-37(19-24-27(34)11-8-12-28(24)35)32-29(30(26)38)25(18-36(2)17-21-9-6-5-7-10-21)31(42-32)22-13-15-23(40-3)16-14-22/h5-16,20H,4,17-19H2,1-3H3
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n/an/a 6n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50422274
PNG
(GONADORELIN | Human gonadoliberin-i)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor the membrane fra...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50422274
PNG
(GONADORELIN | Human gonadoliberin-i)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane ...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50422274
PNG
(GONADORELIN | Human gonadoliberin-i)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
Show InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		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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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane ...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50067487
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2-methoxy-benz...)
Show SMILES CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C34H34N2O5S/c1-5-41-34(38)28-22-36(20-25-13-9-10-14-29(25)40-4)33-30(31(28)37)27(21-35(2)19-23-11-7-6-8-12-23)32(42-33)24-15-17-26(39-3)18-16-24/h6-18,22H,5,19-21H2,1-4H3
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n/an/a 70n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50067488
PNG
(2-(4-Amino-phenyl)-3-[(benzyl-methyl-amino)-methyl...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(N)cc1
Show InChI InChI=1S/C32H29F2N3O3S/c1-3-40-32(39)25-19-37(18-23-26(33)10-7-11-27(23)34)31-28(29(25)38)24(17-36(2)16-20-8-5-4-6-9-20)30(41-31)21-12-14-22(35)15-13-21/h4-15,19H,3,16-18,35H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane ...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50067484
PNG
(3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-b...)
Show SMILES CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C33H30F2N2O4S/c1-4-41-33(39)26-20-37(19-24-27(34)11-8-12-28(24)35)32-29(30(26)38)25(18-36(2)17-21-9-6-5-7-10-21)31(42-32)22-13-15-23(40-3)16-14-22/h5-16,20H,4,17-19H2,1-3H3
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n/an/a 800n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane ...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50067489
PNG
(7-(2-Methoxy-benzyl)-2-(4-methoxy-phenyl)-3-methyl...)
Show SMILES CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(c(CNC)c2c1=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C27H28N2O5S/c1-5-34-27(31)21-16-29(15-18-8-6-7-9-22(18)33-4)26-23(24(21)30)20(14-28-2)25(35-26)17-10-12-19(32-3)13-11-17/h6-13,16,28H,5,14-15H2,1-4H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone recepto...

J Med Chem 41: 4190-5 (1998)


Article DOI: 10.1021/jm9803673
BindingDB Entry DOI: 10.7270/Q2CR5V19
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%