Found 124 hits with Last Name = 'parthasarathy' and Initial = 'g' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452209
(CHEMBL4207777 | US10647727, Example 9)Show SMILES Cn1ncc2c(NC3(CC3)c3ccc(cc3)C(F)(F)F)nc(Cl)nc12 Show InChI InChI=1S/C16H13ClF3N5/c1-25-13-11(8-21-25)12(22-14(17)23-13)24-15(6-7-15)9-2-4-10(5-3-9)16(18,19)20/h2-5,8H,6-7H2,1H3,(H,22,23,24) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452200
(CHEMBL4212416 | US10647727, Example 20)Show SMILES Cc1nc(NC2(CC2)c2ccc(cc2)C(F)(F)F)c2cnn(C)c2n1 Show InChI InChI=1S/C17H16F3N5/c1-10-22-14(13-9-21-25(2)15(13)23-10)24-16(7-8-16)11-3-5-12(6-4-11)17(18,19)20/h3-6,9H,7-8H2,1-2H3,(H,22,23,24) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452211
(CHEMBL4216198)Show SMILES FC(F)(F)c1ccc(cc1)C1(CC1)Nc1nc(Cl)nc2[nH]ncc12 Show InChI InChI=1S/C15H11ClF3N5/c16-13-21-11(10-7-20-24-12(10)22-13)23-14(5-6-14)8-1-3-9(4-2-8)15(17,18)19/h1-4,7H,5-6H2,(H2,20,21,22,23,24) | PDB
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PDB
UniChem
| PDB
Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452216
(CHEMBL4215537 | US10647727, Example 13)Show SMILES Cn1ncc2c(NC3(CC3)c3ccc(cc3)C(F)(F)F)nc(nc12)C1CC1 Show InChI InChI=1S/C19H18F3N5/c1-27-17-14(10-23-27)16(24-15(25-17)11-2-3-11)26-18(8-9-18)12-4-6-13(7-5-12)19(20,21)22/h4-7,10-11H,2-3,8-9H2,1H3,(H,24,25,26) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452208
(CHEMBL4215607)Show SMILES Cn1ncc2c(nc(Cl)nc12)N1CCCC1c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C17H15ClF3N5/c1-25-14-12(9-22-25)15(24-16(18)23-14)26-8-2-3-13(26)10-4-6-11(7-5-10)17(19,20)21/h4-7,9,13H,2-3,8H2,1H3 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 97 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452212
(CHEMBL4210651)Show SMILES Cn1ncc2c(nc(Cl)nc12)N1CCCCC1c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C18H17ClF3N5/c1-26-15-13(10-23-26)16(25-17(19)24-15)27-9-3-2-4-14(27)11-5-7-12(8-6-11)18(20,21)22/h5-8,10,14H,2-4,9H2,1H3 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 152 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452210
(CHEMBL4202746 | US10647727, Example 12)Show SMILES Cn1ncc2c(NC3(CC3)c3ccc(cc3)C(F)(F)F)nc(O)nc12 Show InChI InChI=1S/C16H14F3N5O/c1-24-13-11(8-20-24)12(21-14(25)22-13)23-15(6-7-15)9-2-4-10(5-3-9)16(17,18)19/h2-5,8H,6-7H2,1H3,(H2,21,22,23,25) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 195 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452215
(CHEMBL4212115 | US10647727, Example 2)Show SMILES C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1 | PDB
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| PC cid
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UniChem
| PDB
Article
PubMed
| 237 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452198
(CHEMBL4207234 | US10647727, Example 8)Show SMILES Cn1ncc2c(NC(C)(C)c3ccc(cc3)C(F)(F)F)nc(Cl)nc12 Show InChI InChI=1S/C16H15ClF3N5/c1-15(2,9-4-6-10(7-5-9)16(18,19)20)24-12-11-8-21-25(3)13(11)23-14(17)22-12/h4-8H,1-3H3,(H,22,23,24) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 642 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor
(Homo sapiens (Human)) | BDBM50460673
(CHEMBL4229054)Show SMILES C[C@H](c1ccc(cc1)C(F)(F)F)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r| Show InChI InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1 | UniProtKB/SwissProt
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| PC cid
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UniChem
| Article
PubMed
| 674 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at DP1 receptor (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor
(Homo sapiens (Human)) | BDBM50460670
(CHEMBL4228792)Show SMILES C[C@H](c1ccc(Cl)cc1)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r| Show InChI InChI=1S/C23H23ClFNO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15+/m1/s1 | UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 873 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at DP1 receptor (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452206
(CHEMBL4209385 | US10647727, Example 4)Show InChI InChI=1S/C14H11ClF3N5/c1-23-12-10(7-20-23)11(21-13(15)22-12)19-6-8-2-4-9(5-3-8)14(16,17)18/h2-5,7H,6H2,1H3,(H,19,21,22) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 2.34E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452213
(CHEMBL4217749)Show InChI InChI=1S/C13H11Cl2N5/c1-20-12-10(7-17-20)11(18-13(15)19-12)16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,16,18,19) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452205
(CHEMBL4212801)Show InChI InChI=1S/C13H11Cl2N5/c1-20-12-10(7-17-20)11(18-13(15)19-12)16-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 7.81E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452207
(CHEMBL4207765)Show InChI InChI=1S/C15H13ClF3N5/c1-24-13-11(8-21-24)12(22-14(16)23-13)20-7-6-9-2-4-10(5-3-9)15(17,18)19/h2-5,8H,6-7H2,1H3,(H,20,22,23) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 1.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452214
(CHEMBL4214287)Show InChI InChI=1S/C13H11Cl2N5/c1-20-12-9(7-17-20)11(18-13(15)19-12)16-6-8-4-2-3-5-10(8)14/h2-5,7H,6H2,1H3,(H,16,18,19) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 1.17E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452199
(CHEMBL4202883)Show InChI InChI=1S/C13H10ClF3N6/c1-23-11-9(6-20-23)10(21-12(14)22-11)19-5-8-3-2-7(4-18-8)13(15,16)17/h2-4,6H,5H2,1H3,(H,19,21,22) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50452203
(CHEMBL4217231)Show InChI InChI=1S/C7H8ClN5/c1-9-5-4-3-10-13(2)6(4)12-7(8)11-5/h3H,1-2H3,(H,9,11,12) | PDB
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| PDB
Article
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| 2.24E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck
Curated by ChEMBL
| Assay Description
Binding affinity to PDE2 (unknown origin) by SPR analysis |
Bioorg Med Chem Lett 27: 5167-5171 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.054
BindingDB Entry DOI: 10.7270/Q28C9ZV3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM329724
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12 Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM329726
((3S,4R)-1-(1-(2- chloro-6- (trifluoromethyl)benzoy...)Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| PDB
Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prostaglandin D2 receptor
(Homo sapiens (Human)) | BDBM50460667
(CHEMBL4226404)Show SMILES CS(=O)(=O)c1cc(F)cc2n3CC[C@H](CC(O)=O)c3c(Sc3ccc(cc3)C(F)(F)F)c12 |r| Show InChI InChI=1S/C21H17F4NO4S2/c1-32(29,30)16-10-13(22)9-15-18(16)20(19-11(8-17(27)28)6-7-26(15)19)31-14-4-2-12(3-5-14)21(23,24)25/h2-5,9-11H,6-8H2,1H3,(H,27,28)/t11-/m1/s1 | UniProtKB/SwissProt
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Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at DP1 receptor (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044164
(CHEMBL3314007)Show SMILES OC(=O)c1ccc(cc1O)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C22H11ClF4N2O4/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)29-15-6-2-5-14(24)18(15)19(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-9,30H,(H,32,33) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509564
(CHEMBL4584679)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C22H11ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-10H,(H,31,32) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509558
(CHEMBL4449356)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1 Show InChI InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM256339
(US9487490, 1C)Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 |c:6| Show InChI InChI=1S/C22H15ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-7,12H,8-10H2,(H,31,32) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50460671
(CHEMBL4228478)Show SMILES CS(=O)(=O)c1cc(F)cc2n3CCC[C@@H](CC(O)=O)c3c(Sc3ccc(cc3)C(F)(F)F)c12 |r| Show InChI InChI=1S/C22H19F4NO4S2/c1-33(30,31)17-11-14(23)10-16-19(17)21(20-12(9-18(28)29)3-2-8-27(16)20)32-15-6-4-13(5-7-15)22(24,25)26/h4-7,10-12H,2-3,8-9H2,1H3,(H,28,29)/t12-/m0/s1 | PDB
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Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDE2 (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50203542
(CHEMBL3218921)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C21H12Cl2N2O3/c22-15-5-3-6-16(23)18(15)20(26)25-17-7-2-1-4-14(17)19(24-25)12-8-10-13(11-9-12)21(27)28/h1-11H,(H,27,28) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509560
(CHEMBL4456513)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1 Show InChI InChI=1S/C21H10ClF4N3O3/c22-14-3-1-2-13(21(24,25)26)17(14)19(30)29-16-9-27-7-6-12(16)18(28-29)11-5-4-10(20(31)32)8-15(11)23/h1-9H,(H,31,32) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509565
(CHEMBL3558130)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1 Show InChI InChI=1S/C21H10ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-5-2-8-27-18(15)17(28-29)11-7-6-10(20(31)32)9-14(11)23/h1-9H,(H,31,32) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM329702
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-fluo...)Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C21H16ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-6-2-5-14(23)17(15)18(27-29)28-9-7-11(8-10-28)20(31)32/h1-6,11H,7-10H2,(H,31,32) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50460673
(CHEMBL4229054)Show SMILES C[C@H](c1ccc(cc1)C(F)(F)F)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r| Show InChI InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1 | PDB
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Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDE2 (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509553
(CHEMBL4538881)Show SMILES OC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1 Show InChI InChI=1S/C22H11ClF4N2O3/c23-15-4-1-3-14(22(25,26)27)18(15)20(30)29-10-13(19-17(29)5-2-8-28-19)12-7-6-11(21(31)32)9-16(12)24/h1-10H,(H,31,32) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509559
(CHEMBL4576053)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(Cl)c1 Show InChI InChI=1S/C22H10Cl2F4N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-15(25)18(16)19(29-30)11-8-7-10(21(32)33)9-14(11)24/h1-9H,(H,32,33) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM329724
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12 Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1 | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of RORgammaT in IL-1B/IL-23/IL-2/IL-6/T-Activator CD3/28 Dynabeads-stimulated human PBMC cells assessed as reduction in Th17 di... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prostaglandin D2 receptor
(Homo sapiens (Human)) | BDBM50460672
(CHEMBL4227417)Show SMILES C[C@H](c1ccc(cc1)C(F)(F)F)n1c2[C@@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r| Show InChI InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15-/m1/s1 | UniProtKB/SwissProt
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Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at DP1 receptor (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509555
(CHEMBL4471823)Show SMILES OC(=O)c1ccc(cc1F)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(25)9-10/h1-9H,(H,32,33) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor
(Homo sapiens (Human)) | BDBM50460678
(CHEMBL4227971)Show SMILES C[C@@H](c1ccc(Cl)cc1)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r| Show InChI InChI=1S/C23H23ClFNO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15-/m0/s1 | UniProtKB/SwissProt
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Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at DP1 receptor (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044164
(CHEMBL3314007)Show SMILES OC(=O)c1ccc(cc1O)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C22H11ClF4N2O4/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)29-15-6-2-5-14(24)18(15)19(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-9,30H,(H,32,33) | PDB
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Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50460679
(CHEMBL4224708)Show SMILES CS(=O)(=O)c1cc(F)cc2n3CC[C@@H](CC(O)=O)c3c(Sc3ccc(cc3)C(F)(F)F)c12 |r| Show InChI InChI=1S/C21H17F4NO4S2/c1-32(29,30)16-10-13(22)9-15-18(16)20(19-11(8-17(27)28)6-7-26(15)19)31-14-4-2-12(3-5-14)21(23,24)25/h2-5,9-11H,6-8H2,1H3,(H,27,28)/t11-/m0/s1 | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDE2 (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509561
(CHEMBL4476096)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cncnc23)c(F)c1 Show InChI InChI=1S/C20H9ClF4N4O3/c21-12-3-1-2-11(20(23,24)25)15(12)18(30)29-14-7-26-8-27-17(14)16(28-29)10-5-4-9(19(31)32)6-13(10)22/h1-8H,(H,31,32) | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50460670
(CHEMBL4228792)Show SMILES C[C@H](c1ccc(Cl)cc1)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r| Show InChI InChI=1S/C23H23ClFNO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15+/m1/s1 | PDB
UniProtKB/SwissProt
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDE2 (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509565
(CHEMBL3558130)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1 Show InChI InChI=1S/C21H10ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-5-2-8-27-18(15)17(28-29)11-7-6-10(20(31)32)9-14(11)23/h1-9H,(H,31,32) | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of RORgammaT in IL-1B/IL-23/IL-2/IL-6/T-Activator CD3/28 Dynabeads-stimulated human PBMC cells assessed as reduction in Th17 di... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509558
(CHEMBL4449356)Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1 Show InChI InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33) | PDB
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UniChem
| PDB
Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50460667
(CHEMBL4226404)Show SMILES CS(=O)(=O)c1cc(F)cc2n3CC[C@H](CC(O)=O)c3c(Sc3ccc(cc3)C(F)(F)F)c12 |r| Show InChI InChI=1S/C21H17F4NO4S2/c1-32(29,30)16-10-13(22)9-15-18(16)20(19-11(8-17(27)28)6-7-26(15)19)31-14-4-2-12(3-5-14)21(23,24)25/h2-5,9-11H,6-8H2,1H3,(H,27,28)/t11-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDE2 (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor
(Homo sapiens (Human)) | BDBM50460679
(CHEMBL4224708)Show SMILES CS(=O)(=O)c1cc(F)cc2n3CC[C@@H](CC(O)=O)c3c(Sc3ccc(cc3)C(F)(F)F)c12 |r| Show InChI InChI=1S/C21H17F4NO4S2/c1-32(29,30)16-10-13(22)9-15-18(16)20(19-11(8-17(27)28)6-7-26(15)19)31-14-4-2-12(3-5-14)21(23,24)25/h2-5,9-11H,6-8H2,1H3,(H,27,28)/t11-/m0/s1 | UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Antagonist activity at DP1 receptor (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509562
(CHEMBL4542808)Show SMILES O[C@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 |r| Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15+/m1/s1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
cGMP-dependent 3',5'-cyclic phosphodiesterase
(Homo sapiens (Human)) | BDBM50460676
(CHEMBL4225707)Show SMILES CS(=O)(=O)c1cc(F)cc2c3CCCC(CC(O)=O)c3n(Cc3ccc(cc3)C(F)(F)F)c12 Show InChI InChI=1S/C23H21F4NO4S/c1-33(31,32)19-11-16(24)10-18-17-4-2-3-14(9-20(29)30)21(17)28(22(18)19)12-13-5-7-15(8-6-13)23(25,26)27/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,29,30) | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PDE2 (unknown origin) |
Bioorg Med Chem Lett 28: 1122-1126 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50509563
(CHEMBL4533445)Show SMILES CC(C)Oc1cccc(Cl)c1C(=O)n1nc(-c2ccc(cc2)C(O)=O)c2ccccc12 Show InChI InChI=1S/C24H19ClN2O4/c1-14(2)31-20-9-5-7-18(25)21(20)23(28)27-19-8-4-3-6-17(19)22(26-27)15-10-12-16(13-11-15)24(29)30/h3-14H,1-2H3,(H,29,30) | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM329724
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12 Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1 | PDB
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| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co., Inc.
Curated by ChEMBL
| Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr... |
ACS Med Chem Lett 11: 114-119 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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