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Compile Data Set for Download or QSAR

Found 1046 hits with Last Name = 'williams' and Initial = 'n'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469417
PNG
(CHEMBL4293023)
Show SMILES [H][C@]12C[C@H](C[C@@]1([H])OC(=O)N2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
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 0.00120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469413
PNG
(CHEMBL4286231)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC=C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H41N3O8S/c1-5-15-34-27-17-24(18-29(27)42-31(34)37)41-30(36)32-26(16-22-9-7-6-8-10-22)28(35)20-33(19-21(2)3)43(38,39)25-13-11-23(40-4)12-14-25/h5-14,21,24,26-29,35H,1,15-20H2,2-4H3,(H,32,36)/t24-,26+,27+,28-,29-/m1/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469407
PNG
(CHEMBL4286714)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(COC)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H41N3O9S/c1-20(2)17-32(43(37,38)24-12-10-22(40-4)11-13-24)18-27(34)25(14-21-8-6-5-7-9-21)31-29(35)41-23-15-26-28(16-23)42-30(36)33(26)19-39-3/h5-13,20,23,25-28,34H,14-19H2,1-4H3,(H,31,35)/t23-,25+,26+,27-,28-/m1/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469410
PNG
(CHEMBL4277886)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c1-19(2)17-32(41(36,37)23-12-10-21(38-4)11-13-23)18-26(33)24(14-20-8-6-5-7-9-20)30-28(34)39-22-15-25-27(16-22)40-29(35)31(25)3/h5-13,19,22,24-27,33H,14-18H2,1-4H3,(H,30,34)/t22-,24+,25+,26-,27-/m1/s1
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 0.0300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469405
PNG
(CHEMBL4292006)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC(C)=C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H43N3O8S/c1-21(2)18-34(44(39,40)26-13-11-24(41-5)12-14-26)20-29(36)27(15-23-9-7-6-8-10-23)33-31(37)42-25-16-28-30(17-25)43-32(38)35(28)19-22(3)4/h6-14,21,25,27-30,36H,3,15-20H2,1-2,4-5H3,(H,33,37)/t25-,27+,28+,29-,30-/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
15-hydroxyprostaglandin dehydrogenase [NAD(+)]


(Homo sapiens (Human))		BDBM50266122
PNG
(CHEMBL4070789)
Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1 |r|
Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1
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 0.0600n/an/an/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NA...

J Med Chem 60: 3979-4001 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00271
BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469412
PNG
(CHEMBL4277970)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)27-16-14-25(44-3)15-17-27)22-31(39)28(18-24-10-6-5-7-11-24)36-34(40)46-26-19-30-33(20-26)47-35(41)38(30)29-12-8-9-13-32(29)45-4/h5-17,23,26,28,30-31,33,39H,18-22H2,1-4H3,(H,36,40)/t26-,28+,30+,31-,33-/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
15-hydroxyprostaglandin dehydrogenase [NAD(+)]


(Homo sapiens (Human))		BDBM50266252
PNG
(CHEMBL4061483)
Show SMILES CCCC[S+]([O-])c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cccs1
Show InChI InChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3
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 0.100n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01299
BindingDB Entry DOI: 10.7270/Q23X8BSB
More data for this
Ligand-Target Pair
15-hydroxyprostaglandin dehydrogenase [NAD(+)]


(Homo sapiens (Human))		BDBM50266252
PNG
(CHEMBL4061483)
Show SMILES CCCC[S+]([O-])c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cccs1
Show InChI InChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3
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 0.100n/an/an/an/an/an/an/an/a



UT Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of 15-PGDH (unknown origin) using PGE2 as substrate preincubated for 12 hrs followed by dialysis for 12 hrs and subsequent addition of NAD...

J Med Chem 60: 3979-4001 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00271
BindingDB Entry DOI: 10.7270/Q2280B21
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469418
PNG
(CHEMBL4283819)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CCC)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O8S/c1-5-15-34-27-17-24(18-29(27)42-31(34)37)41-30(36)32-26(16-22-9-7-6-8-10-22)28(35)20-33(19-21(2)3)43(38,39)25-13-11-23(40-4)12-14-25/h6-14,21,24,26-29,35H,5,15-20H2,1-4H3,(H,32,36)/t24-,26+,27+,28-,29-/m1/s1
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 0.140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469406
PNG
(CHEMBL4277539)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC(C)C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H45N3O8S/c1-21(2)18-34(44(39,40)26-13-11-24(41-5)12-14-26)20-29(36)27(15-23-9-7-6-8-10-23)33-31(37)42-25-16-28-30(17-25)43-32(38)35(28)19-22(3)4/h6-14,21-22,25,27-30,36H,15-20H2,1-5H3,(H,33,37)/t25-,27+,28+,29-,30-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469409
PNG
(CHEMBL4278306)
Show SMILES [H][C@]12C[C@H](C[C@@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c1-19(2)17-32(41(36,37)23-12-10-21(38-4)11-13-23)18-26(33)24(14-20-8-6-5-7-9-20)30-28(34)39-22-15-25-27(16-22)40-29(35)31(25)3/h5-13,19,22,24-27,33H,14-18H2,1-4H3,(H,30,34)/t22-,24-,25+,26+,27-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469408
PNG
(CHEMBL4278989)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C32H41N5O7S2/c1-19(2)17-37(46(41,42)23-11-12-24-29(16-23)45-30(34-24)33-21-9-10-21)18-27(38)25(13-20-7-5-4-6-8-20)35-31(39)43-22-14-26-28(15-22)44-32(40)36(26)3/h4-8,11-12,16,19,21-22,25-28,38H,9-10,13-15,17-18H2,1-3H3,(H,33,34)(H,35,39)/t22-,25+,26+,27-,28-/m1/s1
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 0.190n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469416
PNG
(CHEMBL4286215)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1
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 0.330n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522184
PNG
(CHEMBL4444017)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N(C)[C@@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C30H39N3O7S/c1-20(2)17-33(41(37,38)24-12-10-23(39-4)11-13-24)18-26(34)25(16-21-8-6-5-7-9-21)31-27-28(30(36)29(27)35)32(3)22-14-15-40-19-22/h5-13,20,22,25-26,31,34H,14-19H2,1-4H3/t22-,25+,26-/m1/s1
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 0.510n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469411
PNG
(CHEMBL4279922)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccc(OC)cc1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)29-16-14-27(45-4)15-17-29)22-32(39)30(18-24-8-6-5-7-9-24)36-34(40)46-28-19-31-33(20-28)47-35(41)38(31)25-10-12-26(44-3)13-11-25/h5-17,23,28,30-33,39H,18-22H2,1-4H3,(H,36,40)/t28-,30+,31+,32-,33-/m1/s1
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 0.630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001092
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H45N5O7S2/c1-18-13-21(39)14-19(2)22(18)16-23(34)28(41)37-26-30(43)35-17-25(40)36-24(15-20-11-9-8-10-12-20)29(42)38-27(31(44)45-7)33(5,6)47-46-32(26,3)4/h8-14,23-24,26-27,39H,15-17,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t23-,24+,26+,27+/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001092
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H45N5O7S2/c1-18-13-21(39)14-19(2)22(18)16-23(34)28(41)37-26-30(43)35-17-25(40)36-24(15-20-11-9-8-10-12-20)29(42)38-27(31(44)45-7)33(5,6)47-46-32(26,3)4/h8-14,23-24,26-27,39H,15-17,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t23-,24+,26+,27+/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469414
PNG
(CHEMBL4288541)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])OC(=O)N2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23-,24+,25+,26-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001090
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C31H41N5O7S2/c1-30(2)24(35-26(39)21(32)15-19-11-13-20(37)14-12-19)28(41)33-17-23(38)34-22(16-18-9-7-6-8-10-18)27(40)36-25(29(42)43-5)31(3,4)45-44-30/h6-14,21-22,24-25,37H,15-17,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)/t21-,22+,24+,25+/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Rattus norvegicus (rat))		BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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 2.60 -49.0n/an/an/an/an/a7.525



Johnson & Johnson Pharmaceutical



Assay Description
The Ki values were calculated based on an experimentally determined appropriate Kd value according to Cheng and Prusoff.

J Pharmacol Exp Ther 309: 404-13 (2004)


Article DOI: 10.1124/jpet.103.061754
BindingDB Entry DOI: 10.7270/Q2VX0DTD
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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 4.10 -47.9n/an/an/an/an/a7.525



Johnson & Johnson Pharmaceutical



Assay Description
The Ki values were calculated based on an experimentally determined appropriate Kd value according to Cheng and Prusoff.

J Pharmacol Exp Ther 309: 404-13 (2004)


Article DOI: 10.1124/jpet.103.061754
BindingDB Entry DOI: 10.7270/Q2VX0DTD
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522181
PNG
(CHEMBL4456725)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2N(C)c1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C32H41N3O8S/c1-20(2)17-35(44(39,40)23-12-10-22(41-4)11-13-23)18-27(36)25(16-21-8-6-5-7-9-21)33-28-29(31(38)30(28)37)34(3)26-19-43-32-24(26)14-15-42-32/h5-13,20,24-27,32-33,36H,14-19H2,1-4H3/t24-,25-,26-,27+,32+/m0/s1
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 4.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Mus musculus (mouse))		BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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 4.60 -47.6n/an/an/an/an/a7.525



Johnson & Johnson Pharmaceutical



Assay Description
The Ki values were calculated based on an experimentally determined appropriate Kd value according to Cheng and Prusoff.

J Pharmacol Exp Ther 309: 404-13 (2004)


Article DOI: 10.1124/jpet.103.061754
BindingDB Entry DOI: 10.7270/Q2VX0DTD
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522183
PNG
(CHEMBL4467544)
Show SMILES [H][C@]12CCO[C@@]1([H])OC[C@H]2Nc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C31H39N3O8S/c1-19(2)16-34(43(38,39)22-11-9-21(40-3)10-12-22)17-26(35)24(15-20-7-5-4-6-8-20)32-27-28(30(37)29(27)36)33-25-18-42-31-23(25)13-14-41-31/h4-12,19,23-26,31-33,35H,13-18H2,1-3H3/t23-,24+,25-,26-,31+/m1/s1
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 5.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001088
PNG
((DPDPE)13-[2-Amino-3-(4-hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23+,24+/m0/s1
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 7n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001090
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C31H41N5O7S2/c1-30(2)24(35-26(39)21(32)15-19-11-13-20(37)14-12-19)28(41)33-17-23(38)34-22(16-18-9-7-6-8-10-18)27(40)36-25(29(42)43-5)31(3,4)45-44-30/h6-14,21-22,24-25,37H,15-17,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)/t21-,22+,24+,25+/m0/s1
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 9.5n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267028
PNG
(CHEMBL4073525)
Show SMILES Cc1cc(OCc2ccccc2)ccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r|
Show InChI InChI=1S/C27H26F3NO4/c1-18-13-24(34-17-19-5-3-2-4-6-19)11-12-25(18)35-23-9-7-21(8-10-23)31-16-20(27(28,29)30)14-22(31)15-26(32)33/h2-13,20,22H,14-17H2,1H3,(H,32,33)/t20-,22-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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 11n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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 11n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267031
PNG
(CHEMBL4079930)
Show SMILES Cc1c(Cl)cccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r|
Show InChI InChI=1S/C20H19ClF3NO3/c1-12-17(21)3-2-4-18(12)28-16-7-5-14(6-8-16)25-11-13(20(22,23)24)9-15(25)10-19(26)27/h2-8,13,15H,9-11H2,1H3,(H,26,27)/t13-,15-/m0/s1
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 13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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 21n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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 21n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522186
PNG
(CHEMBL4445644)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(O[C@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H36N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-25(32)24(15-20-7-5-4-6-8-20)30-26-27(33)28(34)29(26)39-22-13-14-38-18-22/h4-12,19,22,24-25,30,32H,13-18H2,1-3H3/t22-,24-,25+/m0/s1
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 31n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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 32n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46S Escherichia coli dihydrofolate reductase

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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 32n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267009
PNG
(CHEMBL4089171)
Show SMILES Cc1ccccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r|
Show InChI InChI=1S/C20H20F3NO3/c1-13-4-2-3-5-18(13)27-17-8-6-15(7-9-17)24-12-14(20(21,22)23)10-16(24)11-19(25)26/h2-9,14,16H,10-12H2,1H3,(H,25,26)/t14-,16-/m0/s1
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 35n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267029
PNG
(CHEMBL4069191)
Show SMILES COc1ccc(Oc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-13-9-18(28-2)7-8-19(13)29-17-5-3-15(4-6-17)25-12-14(21(22,23)24)10-16(25)11-20(26)27/h3-9,14,16H,10-12H2,1-2H3,(H,26,27)/t14-,16-/m0/s1
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 39n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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 45n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267010
PNG
(CHEMBL4082395)
Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r|
Show InChI InChI=1S/C28H27F4NO3/c1-17-11-20(25-15-24(36-2)9-10-26(25)29)6-5-19(17)12-18-3-7-22(8-4-18)33-16-21(28(30,31)32)13-23(33)14-27(34)35/h3-11,15,21,23H,12-14,16H2,1-2H3,(H,34,35)/t21-,23-/m0/s1
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 45n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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 45n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267117
PNG
(CHEMBL4060499)
Show SMILES COc1ccc(F)c(Cc2cccc(Oc3ccc(cc3)N3C[C@H](C[C@H]3CC(O)=O)C(F)(F)F)c2C)c1 |r|
Show InChI InChI=1S/C28H27F4NO4/c1-17-18(12-19-13-24(36-2)10-11-25(19)29)4-3-5-26(17)37-23-8-6-21(7-9-23)33-16-20(28(30,31)32)14-22(33)15-27(34)35/h3-11,13,20,22H,12,14-16H2,1-2H3,(H,34,35)/t20-,22-/m0/s1
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 49n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522189
PNG
(CHEMBL4469790)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2Nc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C31H39N3O8S/c1-19(2)16-34(43(38,39)22-11-9-21(40-3)10-12-22)17-26(35)24(15-20-7-5-4-6-8-20)32-27-28(30(37)29(27)36)33-25-18-42-31-23(25)13-14-41-31/h4-12,19,23-26,31-33,35H,13-18H2,1-3H3/t23-,24-,25-,26+,31+/m0/s1
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 55n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267030
PNG
(CHEMBL4090240)
Show SMILES Cc1cccc(Oc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c1C |r|
Show InChI InChI=1S/C21H22F3NO3/c1-13-4-3-5-19(14(13)2)28-18-8-6-16(7-9-18)25-12-15(21(22,23)24)10-17(25)11-20(26)27/h3-9,15,17H,10-12H2,1-2H3,(H,26,27)/t15-,17-/m0/s1
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 60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50267044
PNG
(CHEMBL4069764)
Show SMILES Cc1ccccc1Cc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F3NO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)25-13-17(21(22,23)24)11-19(25)12-20(26)27/h2-9,17,19H,10-13H2,1H3,(H,26,27)/t17-,19-/m0/s1
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 73n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method

J Med Chem 60: 1417-1431 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01559
BindingDB Entry DOI: 10.7270/Q25X2CD5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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 91n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))		BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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 91n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46A Escherichia coli dihydrofolate reductase

J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469415
PNG
(CHEMBL4284787)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1cccc(OC)c1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)29-15-13-26(44-3)14-16-29)22-32(39)30(17-24-9-6-5-7-10-24)36-34(40)46-28-19-31-33(20-28)47-35(41)38(31)25-11-8-12-27(18-25)45-4/h5-16,18,23,28,30-33,39H,17,19-22H2,1-4H3,(H,36,40)/t28-,30+,31+,32-,33-/m1/s1
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UniProtKB/TrEMBL

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UniChem
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 93n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
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