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Compile Data Set for Download or QSAR

Found 655 hits with Last Name = 'lee' and Initial = 'jf'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10173
PNG
(lysine sulfonamide analogue 34 | pyridin-4-ylmethy...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-18-16-32(39)17-19-34)33(26-44)15-9-10-22-41-37(45)36(42-38(46)49-27-29-20-23-40-24-21-29)35(30-11-5-3-6-12-30)31-13-7-4-8-14-31/h3-8,11-14,16-21,23-24,28,33,35-36,44H,9-10,15,22,25-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33?,36-/m0/s1
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0.0200n/a 0.390n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325449
PNG
(1-(2-(piperidin-1-yl)ethyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCN2CCCCC2)c1=O
Show InChI InChI=1S/C31H42N6O2/c38-30(26-10-18-34(19-11-26)24-25-8-14-32-15-9-25)35-20-12-27(13-21-35)37-29-7-3-2-6-28(29)36(31(37)39)23-22-33-16-4-1-5-17-33/h2-3,6-9,14-15,26-27H,1,4-5,10-13,16-24H2
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325465
PNG
(1-benzyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C31H35N5O2/c37-30(26-12-18-33(19-13-26)22-25-10-16-32-17-11-25)34-20-14-27(15-21-34)36-29-9-5-4-8-28(29)35(31(36)38)23-24-6-2-1-3-7-24/h1-11,16-17,26-27H,12-15,18-23H2
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325466
PNG
(1-(3-(dimethylamino)propyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES CN(C)CCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H40N6O2/c1-31(2)16-5-17-34-26-6-3-4-7-27(26)35(29(34)37)25-12-20-33(21-13-25)28(36)24-10-18-32(19-11-24)22-23-8-14-30-15-9-23/h3-4,6-9,14-15,24-25H,5,10-13,16-22H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116083
PNG
(3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-5-(3-dimet...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N(C)C)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H43Cl4N5O4/c1-40(2)32(44)19-23-6-5-12-43(34(23)46)27-9-13-42(14-10-27)15-11-28(22-7-8-29(37)30(38)18-22)31(39-47-4)21-41(3)33(45)24-16-25(35)20-26(36)17-24/h7-8,16-18,20,23,27-28H,5-6,9-15,19,21H2,1-4H3/b39-31+/t23?,28-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325450
PNG
(1-(2-(dimethylamino)ethyl)-3-(1-(1-(pyridin-4-ylme...)
Show SMILES CN(C)CCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H38N6O2/c1-30(2)19-20-33-25-5-3-4-6-26(25)34(28(33)36)24-11-17-32(18-12-24)27(35)23-9-15-31(16-10-23)21-22-7-13-29-14-8-22/h3-8,13-14,23-24H,9-12,15-21H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343977
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-4-oxo-N-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1Cc2ccccc2C1)C(=O)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1 |r|
Show InChI InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325460
PNG
(1-(4-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1ccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)cc1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-8-6-24(7-9-28)23-36-29-4-2-3-5-30(29)37(32(36)39)27-14-20-35(21-15-27)31(38)26-12-18-34(19-13-26)22-25-10-16-33-17-11-25/h2-11,16-17,26-27H,12-15,18-23H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116074
PNG
(CHEMBL66635 | N-[5-(3-Carbamoylmethyl-2-oxo-[1,4']...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H39Cl4N5O4/c1-39(31(43)22-14-23(33)18-24(34)15-22)19-29(38-45-2)26(20-5-6-27(35)28(36)16-20)9-13-40-11-7-25(8-12-40)41-10-3-4-21(32(41)44)17-30(37)42/h5-6,14-16,18,21,25-26H,3-4,7-13,17,19H2,1-2H3,(H2,37,42)/b38-29+/t21?,26-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325461
PNG
(1-(3-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1cccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)c1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-6-4-5-25(21-28)23-36-29-7-2-3-8-30(29)37(32(36)39)27-13-19-35(20-14-27)31(38)26-11-17-34(18-12-26)22-24-9-15-33-16-10-24/h2-10,15-16,21,26-27H,11-14,17-20,22-23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116091
PNG
(3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-5-(3-dimet...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(=O)N(C)C)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H43Cl4N5O4/c1-40(2)32(44)19-23-6-5-12-43(34(23)46)27-9-13-42(14-10-27)15-11-28(22-7-8-29(37)30(38)18-22)31(39-47-4)21-41(3)33(45)24-16-25(35)20-26(36)17-24/h7-8,16-18,20,23,27-28H,5-6,9-15,19,21H2,1-4H3/b39-31+/t23?,28-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116082
PNG
(3,5-Dichloro-N-(3-(3,4-dichloro-phenyl)-5-{3-[2-(2...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CC(O)C2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl4N5O5/c1-41(34(47)24-14-25(36)18-26(37)15-24)21-32(40-49-2)29(22-5-6-30(38)31(39)16-22)9-13-42-11-7-27(8-12-42)44-10-3-4-23(35(44)48)17-33(46)43-19-28(45)20-43/h5-6,14-16,18,23,27-29,45H,3-4,7-13,17,19-21H2,1-2H3/b40-32+/t23?,29-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116076
PNG
(CHEMBL441252 | N-[5-(3-Carbamoylmethyl-2-oxo-[1,4'...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H39Cl4N5O4/c1-39(31(43)22-14-23(33)18-24(34)15-22)19-29(38-45-2)26(20-5-6-27(35)28(36)16-20)9-13-40-11-7-25(8-12-40)41-10-3-4-21(32(41)44)17-30(37)42/h5-6,14-16,18,21,25-26H,3-4,7-13,17,19H2,1-2H3,(H2,37,42)/b38-29+/t21?,26-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10177
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(c(O)c1)N(=O)=O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H45N5O8S/c1-26(2)24-42(52(50,51)32-19-17-30(39)18-20-32)31(25-44)15-9-10-22-40-38(47)36(41-37(46)29-16-21-33(43(48)49)34(45)23-29)35(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,35-36,44-45H,9-10,15,22,24-25,39H2,1-2H3,(H,40,47)(H,41,46)/t31?,36-/m0/s1
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0.330n/a 0.330n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10170
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H47N5O5S/c1-28(2)26-43(49(47,48)34-20-18-32(39)19-21-34)33(27-44)17-9-10-23-41-38(46)37(42-35(45)24-29-12-11-22-40-25-29)36(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-16,18-22,25,28,33,36-37,44H,9-10,17,23-24,26-27,39H2,1-2H3,(H,41,46)(H,42,45)/t33?,37-/m0/s1
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0.340n/a 0.240n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10172
PNG
(lysine sulfonamide analogue 33 | pyridin-3-ylmethy...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-20-18-32(39)19-21-34)33(26-44)17-9-10-23-41-37(45)36(42-38(46)49-27-29-12-11-22-40-24-29)35(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-16,18-22,24,28,33,35-36,44H,9-10,17,23,25-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33?,36-/m0/s1
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0.360n/a 0.480n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10171
PNG
(lysine sulfonamide analogue 32 | pyridin-2-ylmethy...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H47N5O6S/c1-28(2)25-43(50(47,48)34-21-19-31(39)20-22-34)33(26-44)18-10-12-24-41-37(45)36(42-38(46)49-27-32-17-9-11-23-40-32)35(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-9,11,13-17,19-23,28,33,35-36,44H,10,12,18,24-27,39H2,1-2H3,(H,41,45)(H,42,46)/t33?,36-/m0/s1
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0.400n/a 0.120n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10175
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccc(O)c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H46N4O6S/c1-27(2)25-42(49(47,48)34-21-19-31(39)20-22-34)32(26-43)17-9-10-23-40-38(46)36(41-37(45)30-16-11-18-33(44)24-30)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,11-16,18-22,24,27,32,35-36,43-44H,9-10,17,23,25-26,39H2,1-2H3,(H,40,46)(H,41,45)/t32?,36-/m0/s1
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0.400n/a 0.400n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10165
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccnc1C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H47N5O5S/c1-27(2)25-43(49(47,48)33-21-19-31(39)20-22-33)32(26-44)17-10-11-23-41-38(46)36(42-37(45)34-18-12-24-40-28(34)3)35(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,12-16,18-22,24,27,32,35-36,44H,10-11,17,23,25-26,39H2,1-3H3,(H,41,46)(H,42,45)/t32?,36-/m0/s1
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0.400n/a 0.400n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10169
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(=O)[nH]c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H45N5O6S/c1-26(2)24-42(49(47,48)32-19-17-30(38)18-20-32)31(25-43)15-9-10-22-39-37(46)35(41-36(45)29-16-21-33(44)40-23-29)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,34-35,43H,9-10,15,22,24-25,38H2,1-2H3,(H,39,46)(H,40,44)(H,41,45)/t31?,35-/m0/s1
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0.400n/a 0.5n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116078
PNG
(3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CNC(=O)CC1CCCN(C2CCN(CC[C@@H](\C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N\OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
Show InChI InChI=1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30+/t22?,27-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116080
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CCOCC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C36H45Cl4N5O5/c1-42(35(47)26-18-27(37)22-28(38)19-26)23-33(41-49-2)30(24-5-6-31(39)32(40)20-24)9-13-43-11-7-29(8-12-43)45-10-3-4-25(36(45)48)21-34(46)44-14-16-50-17-15-44/h5-6,18-20,22,25,29-30H,3-4,7-17,21,23H2,1-2H3/b41-33+/t25?,30-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325473
PNG
(1-isobutyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-...)
Show SMILES CC(C)Cn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H37N5O2/c1-21(2)19-32-25-5-3-4-6-26(25)33(28(32)35)24-11-17-31(18-12-24)27(34)23-9-15-30(16-10-23)20-22-7-13-29-14-8-22/h3-8,13-14,21,23-24H,9-12,15-20H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116074
PNG
(CHEMBL66635 | N-[5-(3-Carbamoylmethyl-2-oxo-[1,4']...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H39Cl4N5O4/c1-39(31(43)22-14-23(33)18-24(34)15-22)19-29(38-45-2)26(20-5-6-27(35)28(36)16-20)9-13-40-11-7-25(8-12-40)41-10-3-4-21(32(41)44)17-30(37)42/h5-6,14-16,18,21,25-26H,3-4,7-13,17,19H2,1-2H3,(H2,37,42)/b38-29+/t21?,26-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10162
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)32-21-19-30(38)20-22-32)31(26-43)17-9-11-24-40-37(45)35(41-36(44)33-18-10-12-23-39-33)34(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-8,10,12-16,18-23,27,31,34-35,43H,9,11,17,24-26,38H2,1-2H3,(H,40,45)(H,41,44)/t31?,35-/m0/s1
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0.440n/a 0.460n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10155
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)C1CC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C35H46N4O5S/c1-25(2)23-39(45(43,44)31-20-18-29(36)19-21-31)30(24-40)15-9-10-22-37-35(42)33(38-34(41)28-16-17-28)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,18-21,25,28,30,32-33,40H,9-10,15-17,22-24,36H2,1-2H3,(H,37,42)(H,38,41)/t30?,33-/m0/s1
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0.450n/a 0.430n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10179
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES COc1cc(ccc1O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C39H48N4O7S/c1-27(2)25-43(51(48,49)33-20-18-31(40)19-21-33)32(26-44)16-10-11-23-41-39(47)37(42-38(46)30-17-22-34(45)35(24-30)50-3)36(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-22,24,27,32,36-37,44-45H,10-11,16,23,25-26,40H2,1-3H3,(H,41,47)(H,42,46)/t32?,37-/m0/s1
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0.450n/a 0.5n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10161
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C36H45N5O5S/c1-26(2)24-41(47(45,46)31-20-18-29(37)19-21-31)30(25-42)16-9-10-22-39-36(44)34(40-35(43)32-17-11-23-38-32)33(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,11-15,17-21,23,26,30,33-34,38,42H,9-10,16,22,24-25,37H2,1-2H3,(H,39,44)(H,40,43)/t30?,34-/m0/s1
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0.470n/a 0.430n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10176
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)cc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H46N4O6S/c1-27(2)25-42(49(47,48)34-22-18-31(39)19-23-34)32(26-43)15-9-10-24-40-38(46)36(41-37(45)30-16-20-33(44)21-17-30)35(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-23,27,32,35-36,43-44H,9-10,15,24-26,39H2,1-2H3,(H,40,46)(H,41,45)/t32?,36-/m0/s1
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0.470n/a 0.530n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10178
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)c(c1)N(=O)=O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H45N5O8S/c1-26(2)24-42(52(50,51)32-19-17-30(39)18-20-32)31(25-44)15-9-10-22-40-38(47)36(41-37(46)29-16-21-34(45)33(23-29)43(48)49)35(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,35-36,44-45H,9-10,15,22,24-25,39H2,1-2H3,(H,40,47)(H,41,46)/t31?,36-/m0/s1
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0.480n/a 0.560n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10157
PNG
(lysine sulfonamide analogue 18 | tert-butyl N-[(1S...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C36H50N4O6S/c1-26(2)24-40(47(44,45)31-21-19-29(37)20-22-31)30(25-41)18-12-13-23-38-34(42)33(39-35(43)46-36(3,4)5)32(27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-11,14-17,19-22,26,30,32-33,41H,12-13,18,23-25,37H2,1-5H3,(H,38,42)(H,39,43)/t30?,33-/m0/s1
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0.5n/a 0.400n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10168
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(N)nc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H46N6O5S/c1-26(2)24-43(49(47,48)32-19-17-30(38)18-20-32)31(25-44)15-9-10-22-40-37(46)35(42-36(45)29-16-21-33(39)41-23-29)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,34-35,44H,9-10,15,22,24-25,38H2,1-2H3,(H2,39,41)(H,40,46)(H,42,45)/t31?,35-/m0/s1
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0.5n/a 0.400n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10166
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(C)nc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H47N5O5S/c1-27(2)25-43(49(47,48)34-21-19-32(39)20-22-34)33(26-44)16-10-11-23-40-38(46)36(42-37(45)31-18-17-28(3)41-24-31)35(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-9,12-15,17-22,24,27,33,35-36,44H,10-11,16,23,25-26,39H2,1-3H3,(H,40,46)(H,42,45)/t33?,36-/m0/s1
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0.5n/a 0.400n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325448
PNG
(1-(2-morpholinoethyl)-3-(1-(1-(pyridin-4-ylmethyl)...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCN2CCOCC2)c1=O
Show InChI InChI=1S/C30H40N6O3/c37-29(25-7-13-33(14-8-25)23-24-5-11-31-12-6-24)34-15-9-26(10-16-34)36-28-4-2-1-3-27(28)35(30(36)38)18-17-32-19-21-39-22-20-32/h1-6,11-12,25-26H,7-10,13-23H2
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343976
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-N-((5-((...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1 |r|
Show InChI InChI=1S/C26H26N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)15-20-11-10-19(35-20)12-27-25(33)23(31)24(32)26(34)29-13-17-6-2-3-7-18(17)14-29/h2-11,23-24,31-32H,12-15H2,1H3,(H,27,33)/t23-,24-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10159
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C36H49N5O6S/c1-27(2)25-41(48(45,46)32-18-16-30(37)17-19-32)31(26-42)15-9-10-20-38-35(43)34(39-36(44)40-21-23-47-24-22-40)33(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-19,27,31,33-34,42H,9-10,15,20-26,37H2,1-2H3,(H,38,43)(H,39,44)/t31?,34-/m0/s1
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0.550n/a 0.510n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10163
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)33-20-18-31(38)19-21-33)32(26-43)17-9-10-23-40-37(45)35(41-36(44)30-16-11-22-39-24-30)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,11-16,18-22,24,27,32,34-35,43H,9-10,17,23,25-26,38H2,1-2H3,(H,40,45)(H,41,44)/t32?,35-/m0/s1
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0.550n/a 0.680n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10153
PNG
((2S)-2-amino-N-[(5R)-5-[(4-aminobenzene)(2-methylp...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H42N4O4S/c1-23(2)21-35(40(38,39)28-18-16-26(32)17-19-28)27(22-36)15-9-10-20-34-31(37)30(33)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,16-19,23,27,29-30,36H,9-10,15,20-22,32-33H2,1-2H3,(H,34,37)/t27?,30-/m0/s1
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0.560n/a 0.5n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10158
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C34H47N5O5S/c1-25(2)23-39(45(43,44)30-20-18-28(35)19-21-30)29(24-40)17-11-12-22-36-33(41)32(37-34(42)38(3)4)31(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,18-21,25,29,31-32,40H,11-12,17,22-24,35H2,1-4H3,(H,36,41)(H,37,42)/t29?,32-/m0/s1
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0.580n/a 0.440n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10174
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C38H46N4O6S/c1-27(2)25-42(49(47,48)32-22-20-30(39)21-23-32)31(26-43)17-11-12-24-40-38(46)36(41-37(45)33-18-9-10-19-34(33)44)35(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-10,13-16,18-23,27,31,35-36,43-44H,11-12,17,24-26,39H2,1-2H3,(H,40,46)(H,41,45)/t31?,36-/m0/s1
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0.580n/a 0.630n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10160
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)[n+]1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C36H44N6O5S/c1-27(2)25-42(48(46,47)32-18-16-30(37)17-19-32)31(26-43)15-9-10-20-39-35(44)34(40-36(45)41-23-21-38-22-24-41)33(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-19,21-24,27,31,33-34,43H,9-10,15,20,25-26,37H2,1-2H3,(H-,39,40,44,45)/p+1/t31?,34-/m0/s1
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0.600n/a 0.520n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116082
PNG
(3,5-Dichloro-N-(3-(3,4-dichloro-phenyl)-5-{3-[2-(2...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CC(O)C2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl4N5O5/c1-41(34(47)24-14-25(36)18-26(37)15-24)21-32(40-49-2)29(22-5-6-30(38)31(39)16-22)9-13-42-11-7-27(8-12-42)44-10-3-4-23(35(44)48)17-33(46)43-19-28(45)20-43/h5-6,14-16,18,23,27-29,45H,3-4,7-13,17,19-21H2,1-2H3/b40-32+/t23?,29-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116090
PNG
(1-(2-{1'-[5-[(3,5-Dichloro-benzoyl)-ethyl-amino]-3...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(CC1)N1CCCC(CC(=O)C2CCN(C)CC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C38H49Cl4N5O4/c1-44-14-8-25(9-15-44)36(48)22-27-5-4-13-47(38(27)50)31-10-16-46(17-11-31)18-12-32(26-6-7-33(41)34(42)21-26)35(43-51-3)24-45(2)37(49)28-19-29(39)23-30(40)20-28/h6-7,19-21,23,25,27,31-32H,4-5,8-18,22,24H2,1-3H3/b43-35+
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0.600n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116088
PNG
(3,5-Dichloro-N-(3-(3,4-dichloro-phenyl)-5-{3-[2-(2...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CC(O)C2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl4N5O5/c1-41(34(47)24-14-25(36)18-26(37)15-24)21-32(40-49-2)29(22-5-6-30(38)31(39)16-22)9-13-42-11-7-27(8-12-42)44-10-3-4-23(35(44)48)17-33(46)43-19-28(45)20-43/h5-6,14-16,18,23,27-29,45H,3-4,7-13,17,19-21H2,1-2H3/b40-32+/t23?,29-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325469
PNG
(1-(2-isopropoxyethyl)-3-(1-(1-(pyridin-4-ylmethyl)...)
Show SMILES CC(C)OCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H39N5O3/c1-22(2)37-20-19-33-26-5-3-4-6-27(26)34(29(33)36)25-11-17-32(18-12-25)28(35)24-9-15-31(16-10-24)21-23-7-13-30-14-8-23/h3-8,13-14,22,24-25H,9-12,15-21H2,1-2H3
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10164
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)33-18-16-31(38)17-19-33)32(26-43)15-9-10-22-40-37(45)35(41-36(44)30-20-23-39-24-21-30)34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-21,23-24,27,32,34-35,43H,9-10,15,22,25-26,38H2,1-2H3,(H,40,45)(H,41,44)/t32?,35-/m0/s1
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0.660n/a 0.650n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM10167
PNG
((2S)-N-[(5R)-5-[(4-aminobenzene)(2-methylpropyl)su...)
Show SMILES CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ncccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C37H45N5O6S/c1-26(2)24-42(49(47,48)31-20-18-29(38)19-21-31)30(25-43)16-9-10-22-40-36(45)35(41-37(46)34-32(44)17-11-23-39-34)33(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,11-15,17-21,23,26,30,33,35,43-44H,9-10,16,22,24-25,38H2,1-2H3,(H,40,45)(H,41,46)/t30?,35-/m0/s1
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0.700n/a 0.900n/an/an/an/an/an/a



Ambrilia Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay. The proteolytic activity can be monitored by the increase in fluorescence in...


Bioorg Med Chem Lett 16: 3459-62 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.011
BindingDB Entry DOI: 10.7270/Q2RB72T4
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116080
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CCOCC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C36H45Cl4N5O5/c1-42(35(47)26-18-27(37)22-28(38)19-26)23-33(41-49-2)30(24-5-6-31(39)32(40)20-24)9-13-43-11-7-29(8-12-43)45-10-3-4-25(36(45)48)21-34(46)44-14-16-50-17-15-44/h5-6,18-20,22,25,29-30H,3-4,7-17,21,23H2,1-2H3/b41-33+/t25?,30-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116090
PNG
(1-(2-{1'-[5-[(3,5-Dichloro-benzoyl)-ethyl-amino]-3...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(CC1)N1CCCC(CC(=O)C2CCN(C)CC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C38H49Cl4N5O4/c1-44-14-8-25(9-15-44)36(48)22-27-5-4-13-47(38(27)50)31-10-16-46(17-11-31)18-12-32(26-6-7-33(41)34(42)21-26)35(43-51-3)24-45(2)37(49)28-19-29(39)23-30(40)20-28/h6-7,19-21,23,25,27,31-32H,4-5,8-18,22,24H2,1-3H3/b43-35+
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0.700n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116075
PNG
(3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H36Cl4N4O3/c1-36(30(40)21-15-22(31)18-23(32)16-21)19-28(35-41-2)25(20-6-7-26(33)27(34)17-20)10-14-37-12-8-24(9-13-37)38-11-4-3-5-29(38)39/h6-7,15-18,24-25H,3-5,8-14,19H2,1-2H3/b35-28+/t25-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
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