Found 1213 hits with Last Name = 'kelly' and Initial = 'tm' 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 |
|---|
Bombesin receptor subtype-3
(RAT) | BDBM50336889
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1 | KEGG
UniProtKB/SwissProt
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PC sid
UniChem
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| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]Bag-3 from rat BRS-3 |
ACS Med Chem Lett 2: 43-47 (2011)
Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(RAT) | BDBM50336889
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1 | KEGG
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PC sid
UniChem
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| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]Bag-3 from rat BRS-3 |
ACS Med Chem Lett 2: 43-47 (2011)
Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Mus musculus) | BDBM50336889
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1 | KEGG
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UniChem
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [3H]Bag-3 from mouse BRS-3 |
ACS Med Chem Lett 2: 43-47 (2011)
Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50336889
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1 | Reactome pathway
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3 |
ACS Med Chem Lett 2: 43-47 (2011)
Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50336886
(1-[4-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-2-[4-(...)Show SMILES CC(C)(C)Cc1cnc(CC(C)(O)c2ccc(cc2)-c2ccc(F)cn2)[nH]1 Show InChI InChI=1S/C22H26FN3O/c1-21(2,3)11-18-14-25-20(26-18)12-22(4,27)16-7-5-15(6-8-16)19-10-9-17(23)13-24-19/h5-10,13-14,27H,11-12H2,1-4H3,(H,25,26) | PDB
MMDB
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| 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 2: 43-47 (2011)
Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50336885
(2-[4-(2,2-dimethylpropyl)-1H-imidazol-2-yl]-1-[4-(...)Show SMILES CC(C)(C)Cc1cnc([nH]1)C(C)(O)Cc1ccc(cc1)-c1ccc(F)cn1 Show InChI InChI=1S/C22H26FN3O/c1-21(2,3)12-18-14-25-20(26-18)22(4,27)11-15-5-7-16(8-6-15)19-10-9-17(23)13-24-19/h5-10,13-14,27H,11-12H2,1-4H3,(H,25,26) | PDB
MMDB
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| Article
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| 5.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 2: 43-47 (2011)
Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50336889
((2S)-1,1,1-trifluoro-2-[4-(1H-pyrazol-1-yl)phenyl]...)Show SMILES O[C@@](Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)-n1cccn1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1 | PDB
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| >8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity to human ERG |
ACS Med Chem Lett 2: 43-47 (2011)
Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50228403
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1 Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 | PDB
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MMDB
PDB
Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay |
ACS Med Chem Lett 7: 498-501 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50381917
(CHEMBL2023112)Show SMILES CC(C)(C(N)=O)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F Show InChI InChI=1S/C24H20F6N4O4S/c1-22(2,21(31)35)16-4-3-5-17-19(16)34(12-13-6-11-18(23(25,26)27)33-20(13)32-17)39(36,37)15-9-7-14(8-10-15)38-24(28,29)30/h3-11H,12H2,1-2H3,(H2,31,35)(H,32,33) | Reactome pathway
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| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting |
Bioorg Med Chem 20: 2845-9 (2012)
Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50381918
(CHEMBL2023113)Show SMILES NC(=O)C1(CCC1)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F Show InChI InChI=1S/C25H20F6N4O4S/c26-24(27,28)19-10-5-14-13-35(40(37,38)16-8-6-15(7-9-16)39-25(29,30)31)20-17(23(22(32)36)11-2-12-23)3-1-4-18(20)33-21(14)34-19/h1,3-10H,2,11-13H2,(H2,32,36)(H,33,34) | Reactome pathway
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| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting |
Bioorg Med Chem 20: 2845-9 (2012)
Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50272468
((8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydrox...)Show SMILES CCC(C)NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO |r,c:20,t:16| Show InChI InChI=1S/C27H38FNO6/c1-6-16(3)29-23(34)35-27(22(33)14-30)15(2)11-20-19-8-7-17-12-18(31)9-10-24(17,4)26(19,28)21(32)13-25(20,27)5/h9-10,12,15-16,19-21,30,32H,6-8,11,13-14H2,1-5H3,(H,29,34)/t15-,16?,19-,20-,21-,24-,25-,26-,27-/m0/s1 | PDB
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| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
Bioorg Med Chem 16: 7535-42 (2008)
Article DOI: 10.1016/j.bmc.2008.07.037
BindingDB Entry DOI: 10.7270/Q2CC10HX |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50381916
(CHEMBL2023111)Show SMILES CC(C)(O)c1nc(no1)C1(CCC1)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F Show InChI InChI=1S/C29H25F6N5O5S/c1-26(2,41)25-38-24(39-45-25)27(13-4-14-27)19-5-3-6-20-22(19)40(15-16-7-12-21(28(30,31)32)37-23(16)36-20)46(42,43)18-10-8-17(9-11-18)44-29(33,34)35/h3,5-12,41H,4,13-15H2,1-2H3,(H,36,37) | Reactome pathway
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| Article
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| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting |
Bioorg Med Chem 20: 2845-9 (2012)
Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394612
(CHEMBL2164581)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3noc(CO)n3)c12)C(F)(F)F Show InChI InChI=1S/C26H24F3N5O4S/c1-25(2,3)16-8-10-17(11-9-16)39(36,37)34-13-15-7-12-20(26(27,28)29)31-23(15)30-19-6-4-5-18(22(19)34)24-32-21(14-35)38-33-24/h4-12,35H,13-14H2,1-3H3,(H,30,31) | Reactome pathway
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| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50400247
(CHEMBL2179918)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2ccc3ncccc3c12)C(F)(F)F Show InChI InChI=1S/C26H23F3N4O2S/c1-25(2,3)17-7-9-18(10-8-17)36(34,35)33-15-16-6-13-22(26(27,28)29)32-24(16)31-21-12-11-20-19(23(21)33)5-4-14-30-20/h4-14H,15H2,1-3H3,(H,31,32) | Reactome pathway
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| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid sc... |
ACS Med Chem Lett 2: 933-937 (2011)
Article DOI: 10.1021/ml200207w
BindingDB Entry DOI: 10.7270/Q25Q4X77 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394616
(CHEMBL2164577)Show SMILES Cn1cc(cn1)-c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C27H26F3N5O2S/c1-26(2,3)19-9-11-20(12-10-19)38(36,37)35-16-17-8-13-23(27(28,29)30)33-25(17)32-22-7-5-6-21(24(22)35)18-14-31-34(4)15-18/h5-15H,16H2,1-4H3,(H,32,33) | Reactome pathway
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| n/a | n/a | 0.760 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19202
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@](C)(O)c1ccsc1 |r,t:5| Show InChI InChI=1S/C24H25FN2OS/c1-23-13-16-14-26-27(20-8-6-19(25)7-9-20)21(16)12-17(23)4-3-5-22(23)24(2,28)18-10-11-29-15-18/h6-12,14-15,22,28H,3-5,13H2,1-2H3/t22-,23-,24+/m0/s1 | PDB
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PubMed
| n/a | n/a | 0.800 | n/a | 1 | n/a | n/a | 7.5 | 4 |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
J Med Chem 47: 2441-52 (2004)
Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19202
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@](C)(O)c1ccsc1 |r,t:5| Show InChI InChI=1S/C24H25FN2OS/c1-23-13-16-14-26-27(20-8-6-19(25)7-9-20)21(16)12-17(23)4-3-5-22(23)24(2,28)18-10-11-29-15-18/h6-12,14-15,22,28H,3-5,13H2,1-2H3/t22-,23-,24+/m0/s1 | PDB
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PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor alpha by displacement of [3H]-dexamethasone |
Bioorg Med Chem Lett 15: 2163-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.009
BindingDB Entry DOI: 10.7270/Q2WM1CXX |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394609
(CHEMBL2164223)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3noc(n3)C(C)(C)O)c12)C(F)(F)F Show InChI InChI=1S/C28H28F3N5O4S/c1-26(2,3)17-10-12-18(13-11-17)41(38,39)36-15-16-9-14-21(28(29,30)31)33-23(16)32-20-8-6-7-19(22(20)36)24-34-25(40-35-24)27(4,5)37/h6-14,37H,15H2,1-5H3,(H,32,33) | Reactome pathway
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| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50400254
(CHEMBL2179911)Show SMILES Cc1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F Show InChI InChI=1S/C24H24F3N3O2S/c1-15-6-5-7-19-21(15)30(14-16-8-13-20(24(25,26)27)29-22(16)28-19)33(31,32)18-11-9-17(10-12-18)23(2,3)4/h5-13H,14H2,1-4H3,(H,28,29) | Reactome pathway
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| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid sc... |
ACS Med Chem Lett 2: 933-937 (2011)
Article DOI: 10.1021/ml200207w
BindingDB Entry DOI: 10.7270/Q25Q4X77 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50543723
(CHEMBL4640512)Show SMILES Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)ccc12 |r| Show InChI InChI=1S/C30H43N5O2/c31-28-25-14-13-22(18-23(25)15-16-32-28)20-33-29(36)27-12-7-17-35(27)30(37)26(19-21-8-3-1-4-9-21)34-24-10-5-2-6-11-24/h13-16,18,21,24,26-27,34H,1-12,17,19-20H2,(H2,31,32)(H,33,36)/t26-,27+/m1/s1 | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127072
BindingDB Entry DOI: 10.7270/Q20P13M6 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19207
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)CCC=C |r,t:5| Show InChI InChI=1S/C23H27FN2O/c1-3-4-8-22(27)20-7-5-6-17-13-21-16(14-23(17,20)2)15-25-26(21)19-11-9-18(24)10-12-19/h3,9-13,15,20,22,27H,1,4-8,14H2,2H3/t20-,22+,23+/m1/s1 | PDB
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| n/a | n/a | 1.10 | n/a | 4.40 | n/a | n/a | 7.5 | 4 |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
J Med Chem 47: 2441-52 (2004)
Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394613
(CHEMBL2164580)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3ncon3)c12)C(F)(F)F Show InChI InChI=1S/C25H22F3N5O3S/c1-24(2,3)16-8-10-17(11-9-16)37(34,35)33-13-15-7-12-20(25(26,27)28)31-22(15)30-19-6-4-5-18(21(19)33)23-29-14-36-32-23/h4-12,14H,13H2,1-3H3,(H,30,31) | Reactome pathway
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50400257
(CHEMBL2179908)Show SMILES Cc1ccc2Nc3nc(Cl)ccc3CN(c2c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C24H26ClN3O2S/c1-15-6-12-20-22(16(15)2)28(14-17-7-13-21(25)27-23(17)26-20)31(29,30)19-10-8-18(9-11-19)24(3,4)5/h6-13H,14H2,1-5H3,(H,26,27) | Reactome pathway
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid sc... |
ACS Med Chem Lett 2: 933-937 (2011)
Article DOI: 10.1021/ml200207w
BindingDB Entry DOI: 10.7270/Q25Q4X77 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394611
(CHEMBL2164582)Show SMILES C[C@H](O)c1nc(no1)-c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F |r| Show InChI InChI=1S/C27H26F3N5O4S/c1-15(36)25-33-24(34-39-25)19-6-5-7-20-22(19)35(14-16-8-13-21(27(28,29)30)32-23(16)31-20)40(37,38)18-11-9-17(10-12-18)26(2,3)4/h5-13,15,36H,14H2,1-4H3,(H,31,32)/t15-/m0/s1 | Reactome pathway
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50167799
(1-(4-fluorophenyl)-4a-methyl-4',5'-divinyl-(4'R,4a...)Show SMILES C[C@]12Cc3cnn(c3C=C1CCCC21O[C@H](C=C)[C@H](O1)C=C)-c1ccc(F)cc1 |c:9| Show InChI InChI=1S/C24H25FN2O2/c1-4-21-22(5-2)29-24(28-21)12-6-7-17-13-20-16(14-23(17,24)3)15-26-27(20)19-10-8-18(25)9-11-19/h4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3/t21-,22-,23+/m1/s1 | PDB
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor alpha isoform |
Bioorg Med Chem Lett 15: 2926-31 (2005)
Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50167799
(1-(4-fluorophenyl)-4a-methyl-4',5'-divinyl-(4'R,4a...)Show SMILES C[C@]12Cc3cnn(c3C=C1CCCC21O[C@H](C=C)[C@H](O1)C=C)-c1ccc(F)cc1 |c:9| Show InChI InChI=1S/C24H25FN2O2/c1-4-21-22(5-2)29-24(28-21)12-6-7-17-13-20-16(14-23(17,24)3)15-26-27(20)19-10-8-18(25)9-11-19/h4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3/t21-,22-,23+/m1/s1 | PDB
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| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity for human glucocorticoid receptor |
Bioorg Med Chem Lett 15: 2926-31 (2005)
Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50272523
((11beta,16beta)-9-Fluoro-11,21-dihydroxy-16-methyl...)Show SMILES C[C@H](NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO)c1ccccc1 |r,c:18,t:14| Show InChI InChI=1S/C31H38FNO6/c1-18-14-24-23-11-10-21-15-22(35)12-13-28(21,3)30(23,32)25(36)16-29(24,4)31(18,26(37)17-34)39-27(38)33-19(2)20-8-6-5-7-9-20/h5-9,12-13,15,18-19,23-25,34,36H,10-11,14,16-17H2,1-4H3,(H,33,38)/t18-,19-,23-,24-,25-,28-,29-,30-,31-/m0/s1 | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
Bioorg Med Chem 16: 7535-42 (2008)
Article DOI: 10.1016/j.bmc.2008.07.037
BindingDB Entry DOI: 10.7270/Q2CC10HX |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50381915
(CHEMBL2023110)Show SMILES CC(C)(O)c1nc(no1)C(C)(C)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F Show InChI InChI=1S/C28H25F6N5O5S/c1-25(2,23-37-24(44-38-23)26(3,4)40)18-6-5-7-19-21(18)39(14-15-8-13-20(27(29,30)31)36-22(15)35-19)45(41,42)17-11-9-16(10-12-17)43-28(32,33)34/h5-13,40H,14H2,1-4H3,(H,35,36) | Reactome pathway
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting |
Bioorg Med Chem 20: 2845-9 (2012)
Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394615
(CHEMBL2164578)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(C3CCNCC3)c12)C(F)(F)F Show InChI InChI=1S/C28H31F3N4O2S/c1-27(2,3)20-8-10-21(11-9-20)38(36,37)35-17-19-7-12-24(28(29,30)31)34-26(19)33-23-6-4-5-22(25(23)35)18-13-15-32-16-14-18/h4-12,18,32H,13-17H2,1-3H3,(H,33,34) | Reactome pathway
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19224
((S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@H](O)c1csc2ccccc12 |r,t:5| Show InChI InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26-,27+/m1/s1 | PDB
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| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor alpha by displacement of [3H]-dexamethasone |
Bioorg Med Chem Lett 15: 2163-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.009
BindingDB Entry DOI: 10.7270/Q2WM1CXX |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19224
((S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@H](O)c1csc2ccccc12 |r,t:5| Show InChI InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26-,27+/m1/s1 | PDB
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| n/a | n/a | 1.5 | n/a | 6 | n/a | n/a | 7.5 | 4 |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
Bioorg Med Chem Lett 17: 3354-61 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.103
BindingDB Entry DOI: 10.7270/Q2542KVJ |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19208
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)CCC1CC1 |r,t:5| Show InChI InChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-10-8-19(25)9-11-20)22(17)13-18(24)3-2-4-21(24)23(28)12-7-16-5-6-16/h8-11,13,15-16,21,23,28H,2-7,12,14H2,1H3/t21-,23+,24+/m1/s1 | PDB
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| n/a | n/a | 1.5 | n/a | 8.60 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
J Med Chem 47: 2441-52 (2004)
Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50400246
(CHEMBL2179473)Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2ccc(C)c(C)c12)C(F)(F)F Show InChI InChI=1S/C24H24F3N3O2S/c1-14(2)17-6-9-19(10-7-17)33(31,32)30-13-18-8-12-21(24(25,26)27)29-23(18)28-20-11-5-15(3)16(4)22(20)30/h5-12,14H,13H2,1-4H3,(H,28,29) | Reactome pathway
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| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid sc... |
ACS Med Chem Lett 2: 933-937 (2011)
Article DOI: 10.1021/ml200207w
BindingDB Entry DOI: 10.7270/Q25Q4X77 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM60417
(US9051329, Example 1)Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O |r| Show InChI InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1 | PDB
MMDB
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Article
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| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay |
ACS Med Chem Lett 7: 498-501 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394608
(CHEMBL2164224)Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3noc(n3)C(C)(C)O)c12)C(F)(F)F Show InChI InChI=1S/C27H26F3N5O4S/c1-15(2)16-8-11-18(12-9-16)40(37,38)35-14-17-10-13-21(27(28,29)30)32-23(17)31-20-7-5-6-19(22(20)35)24-33-25(39-34-24)26(3,4)36/h5-13,15,36H,14H2,1-4H3,(H,31,32) | Reactome pathway
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| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394617
(CHEMBL2164576)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3cccnc3)c12)C(F)(F)F Show InChI InChI=1S/C28H25F3N4O2S/c1-27(2,3)20-10-12-21(13-11-20)38(36,37)35-17-19-9-14-24(28(29,30)31)34-26(19)33-23-8-4-7-22(25(23)35)18-6-5-15-32-16-18/h4-16H,17H2,1-3H3,(H,33,34) | Reactome pathway
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| n/a | n/a | 1.72 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19204
(2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)C(C)(C)O |r,t:5| Show InChI InChI=1S/C21H25FN2O/c1-20(2,25)19-6-4-5-15-11-18-14(12-21(15,19)3)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19,25H,4-6,12H2,1-3H3/t19-,21+/m1/s1 | PDB
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| n/a | n/a | 1.90 | n/a | 3 | n/a | n/a | 7.5 | 4 |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
J Med Chem 47: 2441-52 (2004)
Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19199
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1cc(F)c(F)c(OC)c1 |r,t:5| Show InChI InChI=1S/C26H25F3N2O2/c1-26-13-16-14-30-31(19-8-6-18(27)7-9-19)22(16)12-17(26)4-3-5-20(26)25(32)15-10-21(28)24(29)23(11-15)33-2/h6-12,14,20,25,32H,3-5,13H2,1-2H3/t20-,25+,26+/m1/s1 | PDB
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor alpha by displacement of [3H]-dexamethasone |
Bioorg Med Chem Lett 15: 2163-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.009
BindingDB Entry DOI: 10.7270/Q2WM1CXX |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50394610
(CHEMBL2164222)Show SMILES C[C@@H](O)c1nc(no1)-c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F |r| Show InChI InChI=1S/C27H26F3N5O4S/c1-15(36)25-33-24(34-39-25)19-6-5-7-20-22(19)35(14-16-8-13-21(27(28,29)30)32-23(16)31-20)40(37,38)18-11-9-17(10-12-18)26(2,3)4/h5-13,15,36H,14H2,1-4H3,(H,31,32)/t15-/m1/s1 | Reactome pathway
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| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting |
ACS Med Chem Lett 3: 252-256 (2012)
Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19199
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1cc(F)c(F)c(OC)c1 |r,t:5| Show InChI InChI=1S/C26H25F3N2O2/c1-26-13-16-14-30-31(19-8-6-18(27)7-9-19)22(16)12-17(26)4-3-5-20(26)25(32)15-10-21(28)24(29)23(11-15)33-2/h6-12,14,20,25,32H,3-5,13H2,1-2H3/t20-,25+,26+/m1/s1 | PDB
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| n/a | n/a | 1.90 | n/a | 14.4 | n/a | n/a | 7.5 | 4 |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
J Med Chem 47: 2441-52 (2004)
Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50543691
(CHEMBL4646369)Show SMILES Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@H](NC3CCCCC3)C3CCOCC3)ccc12 |r| Show InChI InChI=1S/C28H39N5O3/c29-26-23-9-8-19(17-21(23)10-13-30-26)18-31-27(34)24-7-4-14-33(24)28(35)25(20-11-15-36-16-12-20)32-22-5-2-1-3-6-22/h8-10,13,17,20,22,24-25,32H,1-7,11-12,14-16,18H2,(H2,29,30)(H,31,34)/t24-,25+/m0/s1 | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibition of thrombin (unknown origin) |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127072
BindingDB Entry DOI: 10.7270/Q20P13M6 |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50381919
(CHEMBL2023114)Show SMILES CNC(=O)C1(CCC1)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F Show InChI InChI=1S/C26H22F6N4O4S/c1-33-23(37)24(12-3-13-24)18-4-2-5-19-21(18)36(14-15-6-11-20(25(27,28)29)35-22(15)34-19)41(38,39)17-9-7-16(8-10-17)40-26(30,31)32/h2,4-11H,3,12-14H2,1H3,(H,33,37)(H,34,35) | Reactome pathway
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting |
Bioorg Med Chem 20: 2845-9 (2012)
Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50272400
((8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydrox...)Show SMILES CCCCCNC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO |r,c:21,t:17| Show InChI InChI=1S/C28H40FNO6/c1-5-6-7-12-30-24(35)36-28(23(34)16-31)17(2)13-21-20-9-8-18-14-19(32)10-11-25(18,3)27(20,29)22(33)15-26(21,28)4/h10-11,14,17,20-22,31,33H,5-9,12-13,15-16H2,1-4H3,(H,30,35)/t17-,20-,21-,22-,25-,26-,27-,28-/m0/s1 | PDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
Bioorg Med Chem 16: 7535-42 (2008)
Article DOI: 10.1016/j.bmc.2008.07.037
BindingDB Entry DOI: 10.7270/Q2CC10HX |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19225
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)Show SMILES [H][C@@]1(CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1csc2ccccc12 |r,t:4| Show InChI InChI=1S/C26H23FN2OS/c1-26-13-16-14-28-29(19-9-7-18(27)8-10-19)23(16)12-17(26)6-11-22(26)25(30)21-15-31-24-5-3-2-4-20(21)24/h2-5,7-10,12,14-15,22,25,30H,6,11,13H2,1H3/t22-,25+,26+/m1/s1 | PDB
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| n/a | n/a | 2.10 | n/a | 5 | n/a | n/a | 7.5 | 4 |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
Bioorg Med Chem Lett 17: 3354-61 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.103
BindingDB Entry DOI: 10.7270/Q2542KVJ |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50167810
(1-(4-fluorophenyl)-4',4',4a,6'-tetramethyl-(4aS,6'...)Show SMILES C[C@@H]1CC(C)(C)O[C@@]2(CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)O1 |t:10| Show InChI InChI=1S/C23H27FN2O2/c1-15-12-21(2,3)28-23(27-15)10-9-17-11-20-16(13-22(17,23)4)14-25-26(20)19-7-5-18(24)6-8-19/h5-8,11,14-15H,9-10,12-13H2,1-4H3/t15-,22+,23-/m1/s1 | PDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor alpha isoform |
Bioorg Med Chem Lett 15: 2926-31 (2005)
Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(Homo sapiens (Human)) | BDBM50400249
(CHEMBL2179916)Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(O)c12)C(F)(F)F Show InChI InChI=1S/C23H22F3N3O3S/c1-22(2,3)15-8-10-16(11-9-15)33(31,32)29-13-14-7-12-19(23(24,25)26)28-21(14)27-17-5-4-6-18(30)20(17)29/h4-12,30H,13H2,1-3H3,(H,27,28) | Reactome pathway
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| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid sc... |
ACS Med Chem Lett 2: 933-937 (2011)
Article DOI: 10.1021/ml200207w
BindingDB Entry DOI: 10.7270/Q25Q4X77 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50167815
(1-(4-fluorophenyl)-4',4',4a,6'-tetramethyl-(4aS,6'...)Show SMILES C[C@@H]1CC(C)(C)O[C@]2(CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)O1 |t:10| Show InChI InChI=1S/C23H27FN2O2/c1-15-12-21(2,3)28-23(27-15)10-9-17-11-20-16(13-22(17,23)4)14-25-26(20)19-7-5-18(24)6-8-19/h5-8,11,14-15H,9-10,12-13H2,1-4H3/t15-,22+,23+/m1/s1 | PDB
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| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor alpha isoform |
Bioorg Med Chem Lett 15: 2926-31 (2005)
Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM19231
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)Show SMILES [H][C@@]1(CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1coc2ccccc12 |r,t:4| Show InChI InChI=1S/C26H23FN2O2/c1-26-13-16-14-28-29(19-9-7-18(27)8-10-19)23(16)12-17(26)6-11-22(26)25(30)21-15-31-24-5-3-2-4-20(21)24/h2-5,7-10,12,14-15,22,25,30H,6,11,13H2,1H3/t22-,25+,26+/m1/s1 | PDB
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| n/a | n/a | 2.30 | n/a | 3 | n/a | n/a | 7.5 | 4 |
Merck Research Laboratories
| Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10... |
Bioorg Med Chem Lett 17: 3354-61 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.103
BindingDB Entry DOI: 10.7270/Q2542KVJ |
More data for this
Ligand-Target Pair | |
Bombesin receptor subtype-3
(RAT) | BDBM50314969
(2-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)et...)Show SMILES CCC(C)(C)Cc1cnc(CCc2ccc(cc2)-c2ccccn2)[nH]1 Show InChI InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25) | KEGG
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MCE
PC cid
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| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from rat BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting |
Bioorg Med Chem Lett 20: 2074-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.02.076
BindingDB Entry DOI: 10.7270/Q2XW4JX6 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50272434
((11beta,16beta)-9-Fluoro-11,21-dihydroxy-16-methyl...)Show SMILES C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)C)C(=O)CO |r,c:11,t:7| Show InChI InChI=1S/C27H38FNO6/c1-15-11-19-18-8-7-16-12-17(31)9-10-24(16,5)26(18,28)20(32)13-25(19,6)27(15,21(33)14-30)35-22(34)29-23(2,3)4/h9-10,12,15,18-20,30,32H,7-8,11,13-14H2,1-6H3,(H,29,34)/t15-,18-,19-,20-,24-,25-,26-,27-/m0/s1 | PDB
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| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human glucocorticoid receptor |
Bioorg Med Chem 16: 7535-42 (2008)
Article DOI: 10.1016/j.bmc.2008.07.037
BindingDB Entry DOI: 10.7270/Q2CC10HX |
More data for this
Ligand-Target Pair | |
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