Found 4 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 |
|---|
Bile acid receptor
(Homo sapiens (Human)) | BDBM50176956
(CHEMBL3815164)Show SMILES [H][C@]1(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](C)NC=O)C(C)C)C(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O |r| Show InChI InChI=1S/C78H109BrN20O22S/c1-39(2)61(94-73(113)62(40(3)4)93-71(111)57-22-16-30-99(57)76(116)53(90-65(105)41(5)86-38-100)32-45-23-25-47(79)26-24-45)72(112)89-52(33-46-35-85-49-20-14-13-19-48(46)49)67(107)87-50(21-15-29-84-78(82)83)66(106)92-55(37-122(118,119)120)69(109)96-64-43(7)121-60(104)36-97(8)75(115)54(34-59(81)103)91-74(114)63(42(6)101)95-68(108)51(31-44-17-11-10-12-18-44)88-70(110)56(27-28-58(80)102)98(9)77(64)117/h10-14,17-20,23-26,35,38-43,50-57,61-64,85,101H,15-16,21-22,27-34,36-37H2,1-9H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,107)(H,88,110)(H,89,112)(H,90,105)(H,91,114)(H,92,106)(H,93,111)(H,94,113)(H,95,108)(H,96,109)(H4,82,83,84)(H,118,119,120)/t41-,42-,43-,50+,51-,52-,53+,54+,55-,56+,57+,61+,62-,63+,64+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Daegu-Gyeongbuk Medical Innovation Foundation
Curated by ChEMBL
| Assay Description
Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase r... |
J Nat Prod 79: 499-506 (2016)
Article DOI: 10.1021/acs.jnatprod.5b00871
BindingDB Entry DOI: 10.7270/Q2KD20V0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50176910
(CHEMBL3814608)Show SMILES [H][C@]1(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](C)NC=O)C(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O |r| Show InChI InChI=1S/C79H111BrN20O22S/c1-40(2)61(94-71(112)57-23-17-31-100(57)76(117)53(91-65(106)41(3)87-39-101)33-45-24-26-47(80)27-25-45)72(113)97-64(79(6,7)8)74(115)90-52(34-46-36-86-49-21-15-14-20-48(46)49)67(108)88-50(22-16-30-85-78(83)84)66(107)93-55(38-123(119,120)121)69(110)96-63-43(5)122-60(105)37-98(9)75(116)54(35-59(82)104)92-73(114)62(42(4)102)95-68(109)51(32-44-18-12-11-13-19-44)89-70(111)56(28-29-58(81)103)99(10)77(63)118/h11-15,18-21,24-27,36,39-43,50-57,61-64,86,102H,16-17,22-23,28-35,37-38H2,1-10H3,(H2,81,103)(H2,82,104)(H,87,101)(H,88,108)(H,89,111)(H,90,115)(H,91,106)(H,92,114)(H,93,107)(H,94,112)(H,95,109)(H,96,110)(H,97,113)(H4,83,84,85)(H,119,120,121)/t41-,42-,43-,50+,51-,52-,53+,54+,55-,56+,57+,61-,62+,63+,64-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Daegu-Gyeongbuk Medical Innovation Foundation
Curated by ChEMBL
| Assay Description
Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase r... |
J Nat Prod 79: 499-506 (2016)
Article DOI: 10.1021/acs.jnatprod.5b00871
BindingDB Entry DOI: 10.7270/Q2KD20V0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50176963
(CHEMBL3814453)Show SMILES [H]C1(NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(CS(O)(=O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC=O)C(C)C)C(C)(C)C)C(C)OC(=O)CN(C)C(=O)C(CC(N)=O)NC1=O)C(C)O Show InChI InChI=1S/C79H112N20O22S/c1-41(2)61(93-71(111)57-28-20-32-99(57)76(116)53(34-46-23-15-12-16-24-46)90-65(105)42(3)86-40-100)72(112)96-64(79(6,7)8)74(114)89-52(35-47-37-85-49-26-18-17-25-48(47)49)67(107)87-50(27-19-31-84-78(82)83)66(106)92-55(39-122(118,119)120)69(109)95-63-44(5)121-60(104)38-97(9)75(115)54(36-59(81)103)91-73(113)62(43(4)101)94-68(108)51(33-45-21-13-11-14-22-45)88-70(110)56(29-30-58(80)102)98(10)77(63)117/h11-18,21-26,37,40-44,50-57,61-64,85,101H,19-20,27-36,38-39H2,1-10H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,107)(H,88,110)(H,89,114)(H,90,105)(H,91,113)(H,92,106)(H,93,111)(H,94,108)(H,95,109)(H,96,112)(H4,82,83,84)(H,118,119,120)/t42-,43-,44?,50+,51-,52-,53+,54+,55-,56+,57+,61-,62+,63?,64-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Daegu-Gyeongbuk Medical Innovation Foundation
Curated by ChEMBL
| Assay Description
Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced receptor transactivation after 24 hrs by luciferase r... |
J Nat Prod 79: 499-506 (2016)
Article DOI: 10.1021/acs.jnatprod.5b00871
BindingDB Entry DOI: 10.7270/Q2KD20V0 |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50226465
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10| Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Daegu-Gyeongbuk Medical Innovation Foundation
Curated by ChEMBL
| Assay Description
Antagonist activity at human FXR expressed in HEK293 cells assessed as inhibition of GW4064-induced transactivation after 24 hrs by luciferase report... |
J Nat Prod 79: 499-506 (2016)
Article DOI: 10.1021/acs.jnatprod.5b00871
BindingDB Entry DOI: 10.7270/Q2KD20V0 |
More data for this
Ligand-Target Pair | |
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