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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'crowell' and Initial = 'ta'   
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
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 0.150n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049315
PNG
(CHEMBL423623 | N-[1-{[Acetyl-(2-chloro-benzyl)-ami...)
Show SMILES CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(CC1)N1CCCCC1)Cc1ccccc1Cl
Show InChI InChI=1S/C32H42ClN5O2/c1-24(39)38(21-25-9-3-5-11-30(25)33)22-27(19-26-20-34-31-12-6-4-10-29(26)31)35-32(40)23-36-17-13-28(14-18-36)37-15-7-2-8-16-37/h3-6,9-12,20,27-28,34H,2,7-8,13-19,21-23H2,1H3,(H,35,40)
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n/an/a 0.180n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049309
PNG
(CHEMBL348976 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)C1CCCCC1)C(C)=O
Show InChI InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h6-10,13-15,21,28-29,34H,3-5,11-12,16-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049328
PNG
(CHEMBL134500 | LY-303870 | N-[1-{[Acetyl-(2-methox...)
Show SMILES COc1ccccc1CN(CC(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)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
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n/an/a<0.25n/an/an/an/an/an/a



TBA

Curated by ChEMBL




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
Human immunodeficiency virus type 1 protease


(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
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n/an/a<0.25n/an/an/an/an/an/a



TBA

Curated by ChEMBL




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))
BDBM50049320
PNG
(CHEMBL162337 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)C1CCCCC1)C(C)=O
Show InChI InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h6-10,13-15,21,28-29,34H,3-5,11-12,16-20,22-24H2,1-2H3,(H,35,40)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049342
PNG
(CHEMBL352176 | N-[1-{[Formyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C=O
Show InChI InChI=1S/C32H37N5O3/c1-40-31-14-8-5-9-25(31)21-36(24-38)22-27(19-26-20-33-30-13-7-6-12-29(26)30)34-32(39)23-35-15-17-37(18-16-35)28-10-3-2-4-11-28/h2-14,20,24,27,33H,15-19,21-23H2,1H3,(H,34,39)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049341
PNG
(CHEMBL350381 | N-{3-(1H-Indol-3-yl)-2-[2-(4-phenyl...)
Show SMILES CCC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1OC
Show InChI InChI=1S/C34H41N5O3/c1-3-34(41)39(23-26-11-7-10-16-32(26)42-2)24-28(21-27-22-35-31-15-9-8-14-30(27)31)36-33(40)25-37-17-19-38(20-18-37)29-12-5-4-6-13-29/h4-16,22,28,35H,3,17-21,23-25H2,1-2H3,(H,36,40)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049318
PNG
(CHEMBL351274 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C(C)=O
Show InChI InChI=1S/C33H39N5O3/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h3-15,21,28,34H,16-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049338
PNG
(CHEMBL353093 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
Show InChI InChI=1S/C34H41N5O3/c1-26(40)39(23-28-12-6-9-15-33(28)42-2)24-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(41)25-38-18-16-37(17-19-38)22-27-10-4-3-5-11-27/h3-15,21,30,35H,16-20,22-25H2,1-2H3,(H,36,41)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50049338
PNG
(CHEMBL353093 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
Show InChI InChI=1S/C34H41N5O3/c1-26(40)39(23-28-12-6-9-15-33(28)42-2)24-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(41)25-38-18-16-37(17-19-38)22-27-10-4-3-5-11-27/h3-15,21,30,35H,16-20,22-25H2,1-2H3,(H,36,41)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049356
PNG
(CHEMBL554713 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C(C)=O
Show InChI InChI=1S/C33H39N5O3/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h3-15,21,28,34H,16-20,22-24H2,1-2H3,(H,35,40)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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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
Human immunodeficiency virus type 1 protease


(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
Substance-P receptor


(Homo sapiens (Human))
BDBM50049352
PNG
(CHEMBL165007 | N-(1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1csc2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C(C)=O
Show InChI InChI=1S/C33H38N4O3S/c1-25(38)37(21-26-10-6-8-14-31(26)40-2)22-28(20-27-24-41-32-15-9-7-13-30(27)32)34-33(39)23-35-16-18-36(19-17-35)29-11-4-3-5-12-29/h3-15,24,28H,16-23H2,1-2H3,(H,34,39)
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n/an/a 1.18n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049329
PNG
(CHEMBL350846 | N-{3-(1H-Indol-3-yl)-2-[2-(4-phenyl...)
Show SMILES COC(=O)CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1OC
Show InChI InChI=1S/C35H41N5O5/c1-44-32-15-9-6-10-26(32)23-40(34(42)21-35(43)45-2)24-28(20-27-22-36-31-14-8-7-13-30(27)31)37-33(41)25-38-16-18-39(19-17-38)29-11-4-3-5-12-29/h3-15,22,28,36H,16-21,23-25H2,1-2H3,(H,37,41)
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n/an/a 1.28n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Mus musculus)
BDBM50049309
PNG
(CHEMBL348976 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)C1CCCCC1)C(C)=O
Show InChI InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h6-10,13-15,21,28-29,34H,3-5,11-12,16-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in mouse brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50049309
PNG
(CHEMBL348976 | N-[(R)-1-{[Acetyl-(2-methoxy-benzyl...)
Show SMILES COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)C1CCCCC1)C(C)=O
Show InChI InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h6-10,13-15,21,28-29,34H,3-5,11-12,16-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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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
Human immunodeficiency virus type 1 protease


(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
Substance-P receptor


(Homo sapiens (Human))
BDBM50049313
PNG
(2-Dimethylamino-N-{3-(1H-indol-3-yl)-2-[2-(4-pheny...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C(=O)CN(C)C
Show InChI InChI=1S/C35H44N6O3/c1-38(2)26-35(43)41(23-27-11-7-10-16-33(27)44-3)24-29(21-28-22-36-32-15-9-8-14-31(28)32)37-34(42)25-39-17-19-40(20-18-39)30-12-5-4-6-13-30/h4-16,22,29,36H,17-21,23-26H2,1-3H3,(H,37,42)
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n/an/a 1.54n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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)
Substance-P receptor


(Homo sapiens (Human))
BDBM50049347
PNG
(CHEMBL165498 | N-[1-{[Acetyl-(2-chloro-benzyl)-ami...)
Show SMILES CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1Cl
Show InChI InChI=1S/C32H36ClN5O2/c1-24(39)38(21-25-9-5-7-13-30(25)33)22-27(19-26-20-34-31-14-8-6-12-29(26)31)35-32(40)23-36-15-17-37(18-16-36)28-10-3-2-4-11-28/h2-14,20,27,34H,15-19,21-23H2,1H3,(H,35,40)
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n/an/a 1.90n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049314
PNG
(CHEMBL350366 | N-{3-(1H-Indol-3-yl)-2-[2-(4-phenyl...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1S/C38H41N5O3/c1-46-36-19-11-8-14-30(36)26-43(38(45)29-12-4-2-5-13-29)27-32(24-31-25-39-35-18-10-9-17-34(31)35)40-37(44)28-41-20-22-42(23-21-41)33-15-6-3-7-16-33/h2-19,25,32,39H,20-24,26-28H2,1H3,(H,40,44)
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n/an/a 2n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049337
PNG
(CHEMBL163133 | N-[1-[(Acetyl-benzyl-amino)-methyl]...)
Show SMILES CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C32H37N5O2/c1-25(38)37(22-26-10-4-2-5-11-26)23-28(20-27-21-33-31-15-9-8-14-30(27)31)34-32(39)24-35-16-18-36(19-17-35)29-12-6-3-7-13-29/h2-15,21,28,33H,16-20,22-24H2,1H3,(H,34,39)
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n/an/a 2.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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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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))
BDBM50049330
PNG
(CHEMBL164175 | N-[1-{[Acetyl-(4-methoxy-benzyl)-am...)
Show SMILES COc1ccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(CC2)c2ccccc2)C(C)=O)cc1
Show InChI InChI=1S/C33H39N5O3/c1-25(39)38(22-26-12-14-30(41-2)15-13-26)23-28(20-27-21-34-32-11-7-6-10-31(27)32)35-33(40)24-36-16-18-37(19-17-36)29-8-4-3-5-9-29/h3-15,21,28,34H,16-20,22-24H2,1-2H3,(H,35,40)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049343
PNG
(CHEMBL106334 | N-{2-[Acetyl-(2-methoxy-benzyl)-ami...)
Show SMILES COc1ccccc1CN(CC(Cc1cccc2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C(C)=O
Show InChI InChI=1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)
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n/an/a 2.73n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049355
PNG
(CHEMBL350582 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(CC1)N(C)C)C(C)=O
Show InChI InChI=1S/C30H41N5O3/c1-22(36)35(19-23-9-5-8-12-29(23)38-4)20-25(17-24-18-31-28-11-7-6-10-27(24)28)32-30(37)21-34-15-13-26(14-16-34)33(2)3/h5-12,18,25-26,31H,13-17,19-21H2,1-4H3,(H,32,37)
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n/an/a 2.80n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50049354
PNG
(CHEMBL163310 | N-[1-{[Acetyl-(2-nitro-benzyl)-amin...)
Show SMILES CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C32H36N6O4/c1-24(39)37(21-25-9-5-8-14-31(25)38(41)42)22-27(19-26-20-33-30-13-7-6-12-29(26)30)34-32(40)23-35-15-17-36(18-16-35)28-10-3-2-4-11-28/h2-14,20,27,33H,15-19,21-23H2,1H3,(H,34,40)
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n/an/a 3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049335
PNG
(CHEMBL165510 | N-{2-(1H-Indol-3-yl)-1-[1-(2-methox...)
Show SMILES CNC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1OC
Show InChI InChI=1S/C33H40N6O3/c1-34-33(41)39(22-25-10-6-9-15-31(25)42-2)23-27(20-26-21-35-30-14-8-7-13-29(26)30)36-32(40)24-37-16-18-38(19-17-37)28-11-4-3-5-12-28/h3-15,21,27,35H,16-20,22-24H2,1-2H3,(H,34,41)(H,36,40)
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n/an/a 3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049323
PNG
(CHEMBL351253 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(=CC1)c1ccccc1)C(C)=O |c:32|
Show InChI InChI=1S/C34H38N4O3/c1-25(39)38(22-28-12-6-9-15-33(28)41-2)23-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(40)24-37-18-16-27(17-19-37)26-10-4-3-5-11-26/h3-16,21,30,35H,17-20,22-24H2,1-2H3,(H,36,40)
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n/an/a 3.10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049308
PNG
(CHEMBL162977 | N-[1-{[Acetyl-(2-methyl-benzyl)-ami...)
Show SMILES CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1C
Show InChI InChI=1S/C33H39N5O2/c1-25-10-6-7-11-27(25)22-38(26(2)39)23-29(20-28-21-34-32-15-9-8-14-31(28)32)35-33(40)24-36-16-18-37(19-17-36)30-12-4-3-5-13-30/h3-15,21,29,34H,16-20,22-24H2,1-2H3,(H,35,40)
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n/an/a 3.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049317
PNG
(CHEMBL165949 | N-[1-{[Acetyl-(2-trifluoromethyl-be...)
Show SMILES CC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1C(F)(F)F
Show InChI InChI=1S/C33H36F3N5O2/c1-24(42)41(21-25-9-5-7-13-30(25)33(34,35)36)22-27(19-26-20-37-31-14-8-6-12-29(26)31)38-32(43)23-39-15-17-40(18-16-39)28-10-3-2-4-11-28/h2-14,20,27,37H,15-19,21-23H2,1H3,(H,38,43)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
Human immunodeficiency virus type 1 protease


(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))
BDBM50049348
PNG
(CHEMBL166240 | N-{1-(1H-Indol-3-ylmethyl)-2-[metha...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C32H39N5O4S/c1-41-31-15-9-6-10-25(31)22-37(42(2,39)40)23-27(20-26-21-33-30-14-8-7-13-29(26)30)34-32(38)24-35-16-18-36(19-17-35)28-11-4-3-5-12-28/h3-15,21,27,33H,16-20,22-24H2,1-2H3,(H,34,38)
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n/an/a 4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049331
PNG
(CHEMBL166144 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(CC1)c1ccccc1)C(C)=O
Show InChI InChI=1S/C34H40N4O3/c1-25(39)38(22-28-12-6-9-15-33(28)41-2)23-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(40)24-37-18-16-27(17-19-37)26-10-4-3-5-11-26/h3-15,21,27,30,35H,16-20,22-24H2,1-2H3,(H,36,40)
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n/an/a 4.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049345
PNG
(CHEMBL423824 | N-[1-{[Acetyl-(3-methoxy-benzyl)-am...)
Show SMILES COc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(CC2)c2ccccc2)C(C)=O)c1
Show InChI InChI=1S/C33H39N5O3/c1-25(39)38(22-26-9-8-12-30(19-26)41-2)23-28(20-27-21-34-32-14-7-6-13-31(27)32)35-33(40)24-36-15-17-37(18-16-36)29-10-4-3-5-11-29/h3-14,19,21,28,34H,15-18,20,22-24H2,1-2H3,(H,35,40)
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n/an/a 4.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049310
PNG
(CHEMBL423464 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C)CC1)C(C)=O
Show InChI InChI=1S/C28H37N5O3/c1-21(34)33(18-22-8-4-7-11-27(22)36-3)19-24(16-23-17-29-26-10-6-5-9-25(23)26)30-28(35)20-32-14-12-31(2)13-15-32/h4-11,17,24,29H,12-16,18-20H2,1-3H3,(H,30,35)
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n/an/a 5.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049353
PNG
(CHEMBL165566 | {3-(1H-Indol-3-yl)-2-[2-(4-phenyl-p...)
Show SMILES CCOC(=O)N(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)Cc1ccccc1OC
Show InChI InChI=1S/C34H41N5O4/c1-3-43-34(41)39(23-26-11-7-10-16-32(26)42-2)24-28(21-27-22-35-31-15-9-8-14-30(27)31)36-33(40)25-37-17-19-38(20-18-37)29-12-5-4-6-13-29/h4-16,22,28,35H,3,17-21,23-25H2,1-2H3,(H,36,40)
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n/an/a 5.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50029885
PNG
((3aR,7aR)-2-[1-Imino-2-(2-methoxy-phenyl)-ethyl]-7...)
Show SMILES COc1ccccc1CC(=N)N1C[C@H]2[C@@H](C1)C(CCC2=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049311
PNG
(CHEMBL166178 | N-[1-{[Acetyl-(2-methylsulfanyl-ben...)
Show SMILES CSc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(CC1)c1ccccc1)C(C)=O
Show InChI InChI=1S/C33H39N5O2S/c1-25(39)38(22-26-10-6-9-15-32(26)41-2)23-28(20-27-21-34-31-14-8-7-13-30(27)31)35-33(40)24-36-16-18-37(19-17-36)29-11-4-3-5-12-29/h3-15,21,28,34H,16-20,22-24H2,1-2H3,(H,35,40)
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n/an/a 7.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049326
PNG
(CHEMBL164563 | N-{2-[Acetyl-(2-methoxy-benzyl)-ami...)
Show SMILES COc1ccccc1CN(CC(Cc1ccccc1)NC(=O)CN1CCN(CC1)c1ccccc1)C(C)=O
Show InChI InChI=1S/C31H38N4O3/c1-25(36)35(22-27-13-9-10-16-30(27)38-2)23-28(21-26-11-5-3-6-12-26)32-31(37)24-33-17-19-34(20-18-33)29-14-7-4-8-15-29/h3-16,28H,17-24H2,1-2H3,(H,32,37)
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MMDB

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PC cid
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Article
PubMed
n/an/a 8.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
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