Found 6 hits of Enzyme Inhibition Constant Data 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 |
|---|
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50236238
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r| Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 730 | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at wild type TGR5 (unknown origin) |
ACS Med Chem Lett 4: 1158-62 (2013)
Article DOI: 10.1021/ml400247k
BindingDB Entry DOI: 10.7270/Q26111SX |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM21674
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.03E+4 | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at wild type TGR5 (unknown origin) |
ACS Med Chem Lett 4: 1158-62 (2013)
Article DOI: 10.1021/ml400247k
BindingDB Entry DOI: 10.7270/Q26111SX |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM21680
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.98E+4 | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at wild type TGR5 (unknown origin) |
ACS Med Chem Lett 4: 1158-62 (2013)
Article DOI: 10.1021/ml400247k
BindingDB Entry DOI: 10.7270/Q26111SX |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50300199
(6alpha-ethyl-23(S)-methyl-cholic acid | CHEMBL5676...)Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r| Show InChI InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 180 | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at wild type TGR5 (unknown origin) |
ACS Med Chem Lett 4: 1158-62 (2013)
Article DOI: 10.1021/ml400247k
BindingDB Entry DOI: 10.7270/Q26111SX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50444530
(CHEMBL3098607)Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCN)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r| Show InChI InChI=1S/C25H45NO2/c1-5-17-21-14-16(27)8-11-25(21,4)20-9-12-24(3)18(15(2)10-13-26)6-7-19(24)22(20)23(17)28/h15-23,27-28H,5-14,26H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.32E+3 | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at wild type TGR5 (unknown origin) |
ACS Med Chem Lett 4: 1158-62 (2013)
Article DOI: 10.1021/ml400247k
BindingDB Entry DOI: 10.7270/Q26111SX |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM21675
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Agonist activity at wild type TGR5 (unknown origin) |
ACS Med Chem Lett 4: 1158-62 (2013)
Article DOI: 10.1021/ml400247k
BindingDB Entry DOI: 10.7270/Q26111SX |
More data for this
Ligand-Target Pair | |
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