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Compile Data Set for Download or QSAR

Found 4846 hits with Last Name = 'shen' and Initial = 'c'   
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))		BDBM50498230
PNG
(CHEMBL3577576)
Show SMILES [H][C@]12OC[C@H](OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1
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 0.00300n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5088-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00474
BindingDB Entry DOI: 10.7270/Q27D2Z42
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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 0.00500n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5088-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00474
BindingDB Entry DOI: 10.7270/Q27D2Z42
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498229
PNG
(CHEMBL3577575)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@]1([H])C(F)(F)CO2 |r|
Show InChI InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
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 0.00600n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease

J Med Chem 58: 5088-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00474
BindingDB Entry DOI: 10.7270/Q27D2Z42
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])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/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wildtype protease using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition mea...

J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])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/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease R8Q mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition m...

J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(MOUSE)		BDBM50050531
PNG
(1-[3-(1-methyl-4-imidazolyl)-2-[2-oxo-(5S)-dihydro...)
Show SMILES Cn1cnc(C[C@H](NC(=O)[C@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
Show InChI InChI=1S/C17H24N6O4/c1-22-8-10(19-9-22)7-12(21-16(26)11-4-5-14(24)20-11)17(27)23-6-2-3-13(23)15(18)25/h8-9,11-13H,2-7H2,1H3,(H2,18,25)(H,20,24)(H,21,26)/t11-,12+,13+/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity against TRH-R receptor in AtT-20 mouse pituitary tumor cells

J Med Chem 39: 1571-4 (1996)


Article DOI: 10.1021/jm960053k
BindingDB Entry DOI: 10.7270/Q2H70GGR
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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 1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50089636
PNG
(CHEMBL3578271)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nc2cc(Cl)ccc2[nH]1)c1ccc(F)cc1 |r|
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 2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to mineralocorticoid receptor (unknown origin)

ACS Med Chem Lett 6: 461-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00010
BindingDB Entry DOI: 10.7270/Q21J9CH4
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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 3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50196446
PNG
(CHEMBL224730 | [N tau(1)-Me-His]-TRH)
Show SMILES C[n+]1c[nH]cc1C[C@H](N)C(=O)N1[C@@H](CCC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C23H31N9O5/c1-30-12-27-10-14(30)8-15(24)22(36)32-18(4-5-19(32)33)21(35)29-16(7-13-9-26-11-28-13)23(37)31-6-2-3-17(31)20(25)34/h9-12,15-18H,2-8,24H2,1H3,(H4,25,26,28,29,34,35)/p+1/t15-,16-,17-,18-/m0/s1
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 3n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR1

Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50173826
PNG
(1-[(S)-2-Amino-3-(3-methyl-3H-imidazol-4-yl)-propi...)
Show SMILES Cn1cncc1C[C@H](N)C(=O)N1[C@@H](CCC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C23H31N9O5/c1-30-12-27-10-14(30)8-15(24)22(36)32-18(4-5-19(32)33)21(35)29-16(7-13-9-26-11-28-13)23(37)31-6-2-3-17(31)20(25)34/h9-12,15-18H,2-8,24H2,1H3,(H2,25,34)(H,26,28)(H,29,35)/t15-,16-,17-,18-/m0/s1
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 3n/an/an/an/an/an/a7.4n/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degee C for 1 hr at pH 7.4 us...

J Med Chem 48: 6162-5 (2005)


Article DOI: 10.1021/jm0505462
BindingDB Entry DOI: 10.7270/Q2PK0FQG
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])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/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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 3.20n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease V82A mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...

J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50196451
PNG
((2S)-1-{(2S)-3-(1-methyl-1H-4-imidazolyl)-2-[(2S)-...)
Show SMILES Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
Show InChI InChI=1S/C18H26N6O4/c1-23-9-11(20-10-23)8-13(18(28)24-7-3-5-14(24)16(19)26)22-17(27)12-4-2-6-15(25)21-12/h9-10,12-14H,2-8H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t12-,13-,14-/m0/s1
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 3.20n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR1

Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])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/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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 3.5n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease I54M mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...

J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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 4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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 4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50300121
PNG
((2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-N-((...)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCC[C@H](O)CO |r|
Show InChI InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)37)22(14-5-4-6-15(28)9-14)23(33-21)24(36)31-8-7-16(35)13-34/h4-6,9-11,16,21-23,33-35H,7-8,12-13H2,1-3H3,(H,31,36)(H,32,37)/t16-,21+,22-,23+,27-/m0/s1
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 5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to MDM2

Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50249989
PNG
(CHEMBL1387422)
Show SMILES CC(CNC(=O)CCCn1nc(C)c2c(C)n(nc2c1=O)-c1ccc(C)cc1)c1ccccc1
Show InChI InChI=1S/C27H31N5O2/c1-18-12-14-23(15-13-18)32-21(4)25-20(3)29-31(27(34)26(25)30-32)16-8-11-24(33)28-17-19(2)22-9-6-5-7-10-22/h5-7,9-10,12-15,19H,8,11,16-17H2,1-4H3,(H,28,33)
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 8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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 8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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 8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583530
PNG
(CHEMBL5092661)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCc1ccc(NC(=O)CCCC(=O)NCC34CC5CC(CC(C5)C3)C4)cc1)c2=O)-c1ccc(C)cc1 |TLB:35:36:33.34.39:40,THB:35:34:40:41.36.37,37:36:33:39.38.40,37:38:33:41.35.36|
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 8.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])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/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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 8.90n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease D30N mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...

J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583533
PNG
(CHEMBL5084153)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:20:21:18.19.24:25,THB:20:19:25:26.21.22,22:21:18:24.23.25,22:23:18:26.20.21|
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 9.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50072394
PNG
(1-[3-(1H-4-imidazolyl)-2-(5-oxotetrahydro-1H-2-pyr...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
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 10n/an/an/an/an/an/a7.4n/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed in HEK 293EM cells upon incubation at 37 degee C for 1 hr at pH 7.4 us...

J Med Chem 48: 6162-5 (2005)


Article DOI: 10.1021/jm0505462
BindingDB Entry DOI: 10.7270/Q2PK0FQG
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(MOUSE)		BDBM50072394
PNG
(1-[3-(1H-4-imidazolyl)-2-(5-oxotetrahydro-1H-2-pyr...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity against TRH-R receptor in AtT-20 mouse pituitary tumor cells

J Med Chem 39: 1571-4 (1996)


Article DOI: 10.1021/jm960053k
BindingDB Entry DOI: 10.7270/Q2H70GGR
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50072394
PNG
(1-[3-(1H-4-imidazolyl)-2-(5-oxotetrahydro-1H-2-pyr...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
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 10n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR2

Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50196457
PNG
((2S)-1-{(2S)-3-(1-ethyl-1H-4-imidazolyl)-2-[(2S)-6...)
Show SMILES CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
Show InChI InChI=1S/C19H28N6O4/c1-2-24-10-12(21-11-24)9-14(19(29)25-8-4-6-15(25)17(20)27)23-18(28)13-5-3-7-16(26)22-13/h10-11,13-15H,2-9H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t13-,14-,15-/m0/s1
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 11n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR1

Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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 11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50196451
PNG
((2S)-1-{(2S)-3-(1-methyl-1H-4-imidazolyl)-2-[(2S)-...)
Show SMILES Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
Show InChI InChI=1S/C18H26N6O4/c1-23-9-11(20-10-23)8-13(18(28)24-7-3-5-14(24)16(19)26)22-17(27)12-4-2-6-15(25)21-12/h9-10,12-14H,2-8H2,1H3,(H2,19,26)(H,21,25)(H,22,27)/t12-,13-,14-/m0/s1
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 13n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR2

Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583534
PNG
(CHEMBL5089219)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:19:20:17.18.23:24,THB:19:18:24:25.20.21,21:20:17:23.22.24,21:22:17:25.19.20|
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 14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(MOUSE)		BDBM86214
PNG
(CAS_32281 | NSC_32281 | Phe2TRH | TRH)
Show SMILES NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)
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 15n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Endocrinology 144: 1842-6 (2003)


Article DOI: 10.1210/en.2002-221074
BindingDB Entry DOI: 10.7270/Q2736PGN
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Xenopus)		BDBM86214
PNG
(CAS_32281 | NSC_32281 | Phe2TRH | TRH)
Show SMILES NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)
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 17n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Endocrinology 144: 1842-6 (2003)


Article DOI: 10.1210/en.2002-221074
BindingDB Entry DOI: 10.7270/Q2736PGN
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Homo sapiens (Human))		BDBM50072394
PNG
(1-[3-(1H-4-imidazolyl)-2-(5-oxotetrahydro-1H-2-pyr...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
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 20n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR1

Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50072394
PNG
(1-[3-(1H-4-imidazolyl)-2-(5-oxotetrahydro-1H-2-pyr...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
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 20n/an/an/an/an/an/a7.4n/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degee C for 1 hr at pH 7.4 us...

J Med Chem 48: 6162-5 (2005)


Article DOI: 10.1021/jm0505462
BindingDB Entry DOI: 10.7270/Q2PK0FQG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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 22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(MOUSE)		BDBM50072394
PNG
(1-[3-(1H-4-imidazolyl)-2-(5-oxotetrahydro-1H-2-pyr...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 |r|
Show InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
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 23n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Ability to bind thyroliberin endocrine receptor (TRH-R) using AtT-20 mouse pituitary tumor cells.

Bioorg Med Chem Lett 8: 3093-6 (1999)


Article DOI: 10.1016/S0960-894X(98)00567-8
BindingDB Entry DOI: 10.7270/Q21R6PP1
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583525
PNG
(CHEMBL5094121)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCCCCCNC(=O)CC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:29:30:27.28.33:34,THB:29:28:35.30.31:34,31:30:27:33.32.34,31:32:27:35.30.29|
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 26n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583524
PNG
(CHEMBL5077941)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCCCCCCCNC(=O)CC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:31:32:30.29.35:36,35:30:37:34.33.36,35:34:37:31.30.29,THB:31:30:37.32.33:36|
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 29n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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 29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])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/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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 31n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease I50V mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...

J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
Thyrotropin-releasing hormone receptor


(Rattus norvegicus)		BDBM50196457
PNG
((2S)-1-{(2S)-3-(1-ethyl-1H-4-imidazolyl)-2-[(2S)-6...)
Show SMILES CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
Show InChI InChI=1S/C19H28N6O4/c1-2-24-10-12(21-11-24)9-14(19(29)25-8-4-6-15(25)17(20)27)23-18(28)13-5-3-7-16(26)22-13/h10-11,13-15H,2-9H2,1H3,(H2,20,27)(H,22,26)(H,23,28)/t13-,14-,15-/m0/s1
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 34n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Displacement of [3H]N(1)-Me-His-TRH from TRHR2

Bioorg Med Chem 15: 433-43 (2006)


Article DOI: 10.1016/j.bmc.2006.09.045
BindingDB Entry DOI: 10.7270/Q2ZW1KJV
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583527
PNG
(CHEMBL5086138)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCNC(=O)CC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:25:26:23.24.29:30,THB:25:24:31.26.27:30,27:26:23:29.28.30,27:28:23:31.26.25|
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 39n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583532
PNG
(CHEMBL5079726)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCCC(=O)NCC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:26:27:24.25.30:31,THB:26:25:31:32.27.28,28:27:24:30.29.31,28:29:24:32.26.27|
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 41n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583531
PNG
(CHEMBL5083136)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCCCCC(=O)NCC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:28:29:26.27.32:33,THB:28:27:33:34.29.30,30:29:26:32.31.33,30:31:26:34.28.29|
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 44n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583529
PNG
(CHEMBL5087129)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCc1ccc(NC(=O)CCCCCC(=O)NCC34CC5CC(CC(C5)C3)C4)cc1)c2=O)-c1ccc(C)cc1 |TLB:37:38:35.36.41:42,THB:37:36:42:43.38.39,39:38:35:41.40.42,39:40:35:43.37.38|
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 45n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583526
PNG
(CHEMBL5072868)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCCCNC(=O)CC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:27:28:25.26.31:32,THB:27:26:33.28.29:32,29:28:25:31.30.32,29:30:25:33.28.27|
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 49n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50449913
PNG
(CHEMBL4170056)
Show SMILES CCOc1cc(ccc1C1=NC(C(N1C(=O)N1CCC(CC1)C(=O)NO)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(C)(C)C |t:10|
Show InChI InChI=1S/C34H38Cl2N4O4/c1-5-44-28-20-24(34(2,3)4)10-15-27(28)31-37-29(21-6-11-25(35)12-7-21)30(22-8-13-26(36)14-9-22)40(31)33(42)39-18-16-23(17-19-39)32(41)38-43/h6-15,20,23,29-30,43H,5,16-19H2,1-4H3,(H,38,41)
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 57n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay

J Med Chem 61: 7245-7260 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00664
BindingDB Entry DOI: 10.7270/Q2R213Z9
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50449907
PNG
(CHEMBL4163675)
Show SMILES CCOc1cc(ccc1C1=N[C@H]([C@H](N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C39H49Cl2N5O4/c1-5-50-33-26-29(39(2,3)4)15-20-32(33)37-42-35(27-11-16-30(40)17-12-27)36(28-13-18-31(41)19-14-28)46(37)38(48)45-24-22-44(23-25-45)21-9-7-6-8-10-34(47)43-49/h11-20,26,35-36,49H,5-10,21-25H2,1-4H3,(H,43,47)/t35-,36+/m0/s1
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 60n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay

J Med Chem 61: 7245-7260 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00664
BindingDB Entry DOI: 10.7270/Q2R213Z9
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50449901
PNG
(CHEMBL4160754)
Show SMILES CCOc1cc(ccc1C1=NC(C(N1C(=O)N1CCN(CC(=O)NO)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(C)(C)C |t:10|
Show InChI InChI=1S/C34H39Cl2N5O4/c1-5-45-28-20-24(34(2,3)4)10-15-27(28)32-37-30(22-6-11-25(35)12-7-22)31(23-8-13-26(36)14-9-23)41(32)33(43)40-18-16-39(17-19-40)21-29(42)38-44/h6-15,20,30-31,44H,5,16-19,21H2,1-4H3,(H,38,42)
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 70n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay

J Med Chem 61: 7245-7260 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00664
BindingDB Entry DOI: 10.7270/Q2R213Z9
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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 82n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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