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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'fritz' and Initial = 'je'   
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
5-hydroxytryptamine receptor 1F


(Homo sapiens (Human))		BDBM50106483
PNG
(4-Fluoro-N-[3-(1-methyl-piperidin-4-yl)-1H-indol-4...)
Show SMILES CN1CCC(CC1)c1c[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C21H22FN3O/c1-25-11-9-14(10-12-25)17-13-23-18-3-2-4-19(20(17)18)24-21(26)15-5-7-16(22)8-6-15/h2-8,13-14,23H,9-12H2,1H3,(H,24,26)
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 1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1F receptor

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50061307
PNG
(AG-1254 | CHEMBL128696 | N-[(1R,2R)-3-(2-tert-Buty...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H36N2O4S/c1-21-26(14-9-15-29(21)36)31(38)34-28(20-40-25-17-16-22-10-5-6-11-23(22)18-25)30(37)19-24-12-7-8-13-27(24)32(39)35-33(2,3)4/h5-18,28,30,36-37H,19-20H2,1-4H3,(H,34,38)(H,35,39)/t28-,30+/m0/s1
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 3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1F


(Homo sapiens (Human))		BDBM50106484
PNG
(CHEMBL421287 | N-[3-(2-Dimethylamino-ethyl)-1H-ind...)
Show SMILES CN(C)CCc1c[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C19H20FN3O/c1-23(2)11-10-14-12-21-16-4-3-5-17(18(14)16)22-19(24)13-6-8-15(20)9-7-13/h3-9,12,21H,10-11H2,1-2H3,(H,22,24)
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 3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1F receptor

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1F


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 8.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1F receptor using [3H]-5-HT radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50061308
PNG
((3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4/c1-21-25(15-10-16-28(21)36)30(38)33-26(17-22-11-6-5-7-12-22)29(37)20-35-19-24-14-9-8-13-23(24)18-27(35)31(39)34-32(2,3)4/h5-7,10-12,15-16,23-24,26-27,29,36-37H,8-9,13-14,17-20H2,1-4H3,(H,33,38)(H,34,39)/t23-,24+,26-,27-,29+/m0/s1
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 21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1F


(Homo sapiens (Human))		BDBM50005835
PNG
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)
Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
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 25.7n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1F receptor was determined

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50061305
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C36H47N3O4S/c1-23-29(14-9-15-32(23)40)34(42)37-30(22-44-28-17-16-24-10-5-6-11-25(24)18-28)33(41)21-39-20-27-13-8-7-12-26(27)19-31(39)35(43)38-36(2,3)4/h5-6,9-11,14-18,26-27,30-31,33,40-41H,7-8,12-13,19-22H2,1-4H3,(H,37,42)(H,38,43)/t26-,27+,30-,31-,33+/m0/s1
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 98n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 265n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1A receptor was determined using [3H]-5-HT as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 380n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 4 receptor using [3H]5-HT as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 676n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 2B receptor using [3H]5-HT as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 1.00E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 1.06E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 1.46E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 7 receptor using [3H]5-HT as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 1.62E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1D receptor was determined using [3H]5-HT as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 1.77E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 6 receptor using [3H]LSD as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 2.20E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-HT2C receptor was determined using [125I]- DOI as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1E


(Homo sapiens (Human))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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>4.83E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1E receptor was determined using [3H]5-HT as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 1.20E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat histamine H1 receptor was determined using [3H]pyrilamine as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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 3.80E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat dopamine D2 receptor was determined using [3H]raclopride as radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)		BDBM50106482
PNG
(CHEMBL339980 | N-[3-(2-Dimethylamino-ethyl)-2-meth...)
Show SMILES CN(C)CCc1c(C)[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H22FN3O/c1-13-16(11-12-24(2)3)19-17(22-13)5-4-6-18(19)23-20(25)14-7-9-15(21)10-8-14/h4-10,22H,11-12H2,1-3H3,(H,23,25)
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>1.00E+5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat dopamine receptor D1 was determined using [3H]SCH-23390 radioligand

J Med Chem 44: 4031-4 (2001)


BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50049319
PNG
(CHEMBL42407 | Lanepitant | N-[(R)-1-{[Acetyl-(2-me...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(CC1)N1CCCCC1)C(C)=O
Show InChI InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50213827
PNG
(CHEMBL351834)
Show SMILES [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](CSc1ccc3ccccc3c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)C2)C(=O)NC(C)(C)C
Show InChI InChI=1S/C42H52N6O5S/c1-42(2,3)47-41(53)36-21-29-13-6-7-14-30(29)23-48(36)24-37(49)35(25-54-31-18-16-26-10-4-5-12-28(26)20-31)46-40(52)34(22-38(43)50)45-39(51)33-19-17-27-11-8-9-15-32(27)44-33/h4-5,8-12,15-20,29-30,34-37,49H,6-7,13-14,21-25H2,1-3H3,(H2,43,50)(H,45,51)(H,46,52)(H,47,53)/t29-,30+,34-,35-,36-,37+/m0/s1
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n/an/a<0.25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50213826
PNG
(CHEMBL164045)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C39H41N5O5S/c1-39(2,3)44-36(47)29-14-8-6-13-27(29)21-34(45)33(23-50-28-18-16-24-10-4-5-12-26(24)20-28)43-38(49)32(22-35(40)46)42-37(48)31-19-17-25-11-7-9-15-30(25)41-31/h4-20,32-34,45H,21-23H2,1-3H3,(H2,40,46)(H,42,48)(H,43,49)(H,44,47)/t32-,33-,34+/m0/s1
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n/an/a<0.25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101033
PNG
(CHEMBL43044 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
Show InChI InChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)/t25-/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101037
PNG
(CHEMBL47070 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)-n1ccnc1)C(C)=O
Show InChI InChI=1S/C32H33N5O4/c1-23(38)37(19-24-7-3-6-10-31(24)40-2)20-26(17-25-18-34-30-9-5-4-8-29(25)30)35-32(39)21-41-28-13-11-27(12-14-28)36-16-15-33-22-36/h3-16,18,22,26,34H,17,19-21H2,1-2H3,(H,35,39)/t26-/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101030
PNG
(CHEMBL296013 | N-[(R)-1-{[Acetyl-(2-chloro-benzyl)...)
Show SMILES CC(=O)N(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)-n1ccnc1)Cc1ccccc1Cl
Show InChI InChI=1S/C31H30ClN5O3/c1-22(38)37(18-23-6-2-4-8-29(23)32)19-25(16-24-17-34-30-9-5-3-7-28(24)30)35-31(39)20-40-27-12-10-26(11-13-27)36-15-14-33-21-36/h2-15,17,21,25,34H,16,18-20H2,1H3,(H,35,39)/t25-/m1/s1
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n/an/a 0.650n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101029
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
Show InChI InChI=1S/C30H33N3O5/c1-21(35)33(17-23-7-3-6-10-29(23)37-2)18-25(15-24-16-31-28-9-5-4-8-27(24)28)32-30(36)20-38-26-13-11-22(19-34)12-14-26/h3-14,16,25,31,34H,15,17-20H2,1-2H3,(H,32,36)
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n/an/a 0.820n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101031
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)-c1csnn1)C(C)=O
Show InChI InChI=1S/C31H31N5O4S/c1-21(37)36(17-23-7-3-6-10-30(23)39-2)18-25(15-24-16-32-28-9-5-4-8-27(24)28)33-31(38)19-40-26-13-11-22(12-14-26)29-20-41-35-34-29/h3-14,16,20,25,32H,15,17-19H2,1-2H3,(H,33,38)/t25-/m1/s1
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n/an/a 0.980n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50286689
PNG
((S)-N*1*-[(1R,2R)-3-(2-tert-Butylcarbamoyl-phenyl)...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C35H39N5O5S/c1-35(2,3)40-32(43)25-15-9-7-12-23(25)19-30(41)29(21-46-24-13-5-4-6-14-24)39-34(45)28(20-31(36)42)38-33(44)27-18-17-22-11-8-10-16-26(22)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/t28-,29-,30+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50286688
PNG
((S)-2-Acetylamino-N*1*-[(1R,2R)-3-(2-tert-butylcar...)
Show SMILES CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C31H38N4O5S/c1-19(36)33-25(17-28(32)38)30(40)34-26(18-41-23-14-13-20-9-5-6-10-21(20)15-23)27(37)16-22-11-7-8-12-24(22)29(39)35-31(2,3)4/h5-15,25-27,37H,16-18H2,1-4H3,(H2,32,38)(H,33,36)(H,34,40)(H,35,39)/t25-,26-,27+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3414
PNG
((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50286691
PNG
((S)-N*1*-[(1R,2R)-3-((3S,4aS,8aS)-3-tert-Butylcarb...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5S/c1-38(2,3)43-37(49)32-19-25-12-7-8-13-26(25)21-44(32)22-33(45)31(23-50-27-14-5-4-6-15-27)42-36(48)30(20-34(39)46)41-35(47)29-18-17-24-11-9-10-16-28(24)40-29/h4-6,9-11,14-18,25-26,30-33,45H,7-8,12-13,19-23H2,1-3H3,(H2,39,46)(H,41,47)(H,42,48)(H,43,49)/t25-,26+,30-,31-,32-,33+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50286690
PNG
(CHEMBL164158 | {(S)-1-[(1R,2R)-3-(2-tert-Butylcarb...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H42N4O6S/c1-37(2,3)41-34(44)29-16-10-9-15-27(29)20-32(42)31(23-48-28-18-17-25-13-7-8-14-26(25)19-28)39-35(45)30(21-33(38)43)40-36(46)47-22-24-11-5-4-6-12-24/h4-19,30-32,42H,20-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)(H,41,44)/t30-,31-,32+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3414
PNG
((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282667
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...)
Show SMILES Cc1ccc(C(=O)NC(C)(C)C)c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1
Show InChI InChI=1S/C36H41N5O5/c1-22-14-16-26(33(44)41-36(2,3)4)25(18-22)20-31(42)29(19-23-10-6-5-7-11-23)39-35(46)30(21-32(37)43)40-34(45)28-17-15-24-12-8-9-13-27(24)38-28/h5-18,29-31,42H,19-21H2,1-4H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101042
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(O)cc1)C(C)=O
Show InChI InChI=1S/C29H31N3O5/c1-20(33)32(17-21-7-3-6-10-28(21)36-2)18-23(15-22-16-30-27-9-5-4-8-26(22)27)31-29(35)19-37-25-13-11-24(34)12-14-25/h3-14,16,23,30,34H,15,17-19H2,1-2H3,(H,31,35)
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n/an/a 3.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101034
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccc(cc1)C(=O)CCC(=O)NC(CN(Cc1ccccc1OC)C(C)=O)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C32H35N3O5/c1-22(36)35(20-24-8-4-7-11-31(24)40-3)21-26(18-25-19-33-29-10-6-5-9-28(25)29)34-32(38)17-16-30(37)23-12-14-27(39-2)15-13-23/h4-15,19,26,33H,16-18,20-21H2,1-3H3,(H,34,38)
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n/an/a 3.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282663
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...)
Show SMILES Cc1ccc(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c(c1)C(=O)NC(C)(C)C
Show InChI InChI=1S/C36H41N5O5/c1-22-14-15-25(26(18-22)33(44)41-36(2,3)4)20-31(42)29(19-23-10-6-5-7-11-23)39-35(46)30(21-32(37)43)40-34(45)28-17-16-24-12-8-9-13-27(24)38-28/h5-18,29-31,42H,19-21H2,1-4H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282665
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(1-tert-butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)c1c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)ccc2ccccc12
Show InChI InChI=1S/C39H41N5O5/c1-39(2,3)44-38(49)35-27(18-17-25-13-7-9-15-28(25)35)22-33(45)31(21-24-11-5-4-6-12-24)42-37(48)32(23-34(40)46)43-36(47)30-20-19-26-14-8-10-16-29(26)41-30/h4-20,31-33,45H,21-23H2,1-3H3,(H2,40,46)(H,42,48)(H,43,47)(H,44,49)/t31-,32-,33+/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101032
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(cc1)C(C)=O)C(C)=O
Show InChI InChI=1S/C31H33N3O5/c1-21(35)23-12-14-27(15-13-23)39-20-31(37)33-26(16-25-17-32-29-10-6-5-9-28(25)29)19-34(22(2)36)18-24-8-4-7-11-30(24)38-3/h4-15,17,26,32H,16,18-20H2,1-3H3,(H,33,37)
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n/an/a 3.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101035
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(F)cc1)C(C)=O
Show InChI InChI=1S/C31H32FN3O4/c1-21(36)35(19-23-7-3-6-10-30(23)39-2)20-26(17-24-18-33-28-9-5-4-8-27(24)28)34-31(38)16-15-29(37)22-11-13-25(32)14-12-22/h3-14,18,26,33H,15-17,19-20H2,1-2H3,(H,34,38)
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n/an/a 6n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101040
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc2OCCOc2c1)C(C)=O
Show InChI InChI=1S/C31H33N3O5/c1-21(35)34(19-23-7-3-6-10-28(23)37-2)20-25(17-24-18-32-27-9-5-4-8-26(24)27)33-31(36)16-22-11-12-29-30(15-22)39-14-13-38-29/h3-12,15,18,25,32H,13-14,16-17,19-20H2,1-2H3,(H,33,36)
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n/an/a 8.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101038
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccc(CC(=O)NC(CN(Cc2ccccc2OC)C(C)=O)Cc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C30H33N3O4/c1-21(34)33(19-23-8-4-7-11-29(23)37-3)20-25(17-24-18-31-28-10-6-5-9-27(24)28)32-30(35)16-22-12-14-26(36-2)15-13-22/h4-15,18,25,31H,16-17,19-20H2,1-3H3,(H,32,35)
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n/an/a 9.70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101041
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccc(OCC(=O)NC(CN(Cc2ccccc2OC)C(C)=O)Cc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C30H33N3O5/c1-21(34)33(18-22-8-4-7-11-29(22)37-3)19-24(16-23-17-31-28-10-6-5-9-27(23)28)32-30(35)20-38-26-14-12-25(36-2)13-15-26/h4-15,17,24,31H,16,18-20H2,1-3H3,(H,32,35)
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n/an/a 10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101036
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CSc1ccccn1)C(C)=O
Show InChI InChI=1S/C28H30N4O3S/c1-20(33)32(17-21-9-3-6-12-26(21)35-2)18-23(15-22-16-30-25-11-5-4-10-24(22)25)31-27(34)19-36-28-13-7-8-14-29-28/h3-14,16,23,30H,15,17-19H2,1-2H3,(H,31,34)
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n/an/a 11n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50286684
PNG
(CHEMBL159378 | {(S)-1-[(1R,2R)-3-(2-tert-Butylcarb...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H40N4O6S/c1-33(2,3)37-30(40)25-17-11-10-14-23(25)18-28(38)27(21-44-24-15-8-5-9-16-24)35-31(41)26(19-29(34)39)36-32(42)43-20-22-12-6-4-7-13-22/h4-17,26-28,38H,18-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t26-,27-,28+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50286687
PNG
((S)-2-Acetylamino-N*1*-[(1R,2R)-3-(2-tert-butylcar...)
Show SMILES CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N4O5S/c1-17(32)29-21(15-24(28)34)26(36)30-22(16-37-19-11-6-5-7-12-19)23(33)14-18-10-8-9-13-20(18)25(35)31-27(2,3)4/h5-13,21-23,33H,14-16H2,1-4H3,(H2,28,34)(H,29,32)(H,30,36)(H,31,35)/t21-,22-,23+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 5: 715-720 (1995)


Article DOI: 10.1016/0960-894X(95)00101-X
BindingDB Entry DOI: 10.7270/Q2K937HR
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50101039
PNG
(1N-{2-(1H-3-indolyl)-1-[2-methoxybenzyl(methyl)car...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccccc1OC)C(C)=O
Show InChI InChI=1S/C30H33N3O5/c1-21(34)33(18-22-10-4-7-13-27(22)36-2)19-24(16-23-17-31-26-12-6-5-11-25(23)26)32-30(35)20-38-29-15-9-8-14-28(29)37-3/h4-15,17,24,31H,16,18-20H2,1-3H3,(H,32,35)
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n/an/a 24n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of [125I]-Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line

Bioorg Med Chem Lett 11: 1643-6 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6X13
More data for this
Ligand-Target Pair
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