Found 115 hits with Last Name = 'herledan' and Initial = 'a' 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 |
|---|
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50427703
(CHEMBL2324220)Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(N)=O |r,wU:7.7,45.48,11.11,wD:31.32,(15.26,-7.72,;16.62,-8.43,;17.92,-7.6,;16.69,-9.97,;15.39,-10.79,;15.46,-12.33,;14.16,-13.16,;14.24,-14.7,;12.94,-15.53,;11.61,-14.76,;11.61,-13.22,;10.27,-15.53,;10.27,-17.07,;8.94,-17.84,;7.6,-17.07,;8.94,-19.38,;7.6,-20.16,;8.97,-14.76,;8.94,-13.22,;7.58,-12.47,;7.55,-10.93,;8.87,-10.13,;8.84,-8.59,;10.15,-7.8,;11.51,-8.53,;11.55,-10.08,;10.22,-10.88,;10.26,-12.42,;15.6,-15.4,;15.66,-16.95,;16.9,-14.58,;18.26,-15.29,;18.34,-16.83,;19.7,-17.53,;21.15,-17.03,;22.08,-18.26,;21.2,-19.52,;21.54,-21.02,;20.42,-22.07,;18.95,-21.62,;18.6,-20.12,;19.73,-19.07,;19.56,-14.46,;19.49,-12.92,;20.92,-15.17,;22.22,-14.34,;22.16,-12.8,;23.45,-11.98,;23.38,-10.44,;22.02,-9.73,;24.68,-9.61,;23.58,-15.05,;24.88,-14.22,;23.66,-16.59,)| Show InChI InChI=1S/C37H45N9O8/c38-33(50)28(13-14-32(48)49)43-36(53)30(18-25-20-42-27-9-4-3-8-26(25)27)45-35(52)29(10-5-15-41-37(39)40)44-34(51)24(19-31(47)46-54)17-21-11-12-22-6-1-2-7-23(22)16-21/h1-4,6-9,11-12,16,20,24,28-30,42,54H,5,10,13-15,17-19H2,(H2,38,50)(H,43,53)(H,44,51)(H,45,52)(H,46,47)(H,48,49)(H4,39,40,41)/t24-,28+,29+,30+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in CHO cells in presence of [125I]-insulin by HTRF assay |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50525490
(CHEMBL4437643)Show SMILES COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1ccc(OCCCCCc2ccc(NC(=O)[C@H](C3CCCCC3)N3CCC[C@H](N)C3=O)cc2)cc1 |r| Show InChI InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of recombinant IDE exosite (unknown origin) expressed in Escherichia coli using insulin as substrate incubated for 4 hrs by AlphaLisa assa... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602370
(CHEMBL5186518)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC(F)(F)F)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602369
(CHEMBL5201484)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(cc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using insulin as substrate preincubated for 10 mins followed by su... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602368
(CHEMBL5171834)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(Cl)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602371
(CHEMBL5202255)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(nc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602369
(CHEMBL5201484)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(cc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602370
(CHEMBL5186518)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC(F)(F)F)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602368
(CHEMBL5171834)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(Cl)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substra... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Mus musculus (Mouse)) | BDBM50525489
(CHEMBL4556893)Show SMILES NCCCC[C@@H]1NC(=O)\C=C\C(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)C(=O)c2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC1=O)C(N)=O |r,t:9| Show InChI InChI=1S/C41H55N7O7/c42-23-9-7-16-32-40(54)48-34(25-27-11-3-1-4-12-27)41(55)47-33(26-28-17-19-30(20-18-28)37(51)29-13-5-2-6-14-29)39(53)44-24-10-8-15-31(38(43)52)45-35(49)21-22-36(50)46-32/h2,5-6,13-14,17-22,27,31-34H,1,3-4,7-12,15-16,23-26,42H2,(H2,43,52)(H,44,53)(H,45,49)(H,46,50)(H,47,55)(H,48,54)/b22-21+/t31-,32-,33+,34-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His6-tagged mouse recombinant IDE Escherichia coli BL21 (DE3) cells using fluorogenic peptide Mca-RPPGFSAFK(Dnp)-OH as subst... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50462574
(CHEMBL4241044)Show SMILES ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1 |r| Show InChI InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,22,33H,12-14H2,(H,26,32)(H,28,31)/t22-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using insulin as substrate preincubated for 10 mins followed by su... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602370
(CHEMBL5186518)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC(F)(F)F)cc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602369
(CHEMBL5201484)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(cc1)C(F)(F)F)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50462574
(CHEMBL4241044)Show SMILES ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1 |r| Show InChI InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,22,33H,12-14H2,(H,26,32)(H,28,31)/t22-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of wild type human IDE catalytic site using insulin as substrate preincubated for 10 mins followed by substrate addition and measured afte... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602371
(CHEMBL5202255)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(nc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 88 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602368
(CHEMBL5171834)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(Cl)cc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 96 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50005641
(CHEMBL3235416)Show SMILES CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(O)=O |r| Show InChI InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of IDE exosite and catalytic site (unknown origin) |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602367
(CHEMBL5206556)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50462574
(CHEMBL4241044)Show SMILES ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1 |r| Show InChI InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,22,33H,12-14H2,(H,26,32)(H,28,31)/t22-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE harboring C110L/C171S/C178A/C257V/C414L/C573N/C590S/C789S/C812A/C819A/C904S/C966N/C974A mutant expressed in Esche... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602371
(CHEMBL5202255)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(nc1)C(F)(F)F)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602366
(CHEMBL5182198)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccccc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602366
(CHEMBL5182198)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccccc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602367
(CHEMBL5206556)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602366
(CHEMBL5182198)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccccc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 980 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602367
(CHEMBL5206556)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC)cc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.34E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50350471
(CEFMETAZOLE)Show SMILES CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O |r,c:23| Show InChI InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substra... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50070209
(Aciphex | CHEBI:8768 | LY-307640 | Rabeprazole)Show SMILES COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substra... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
(Homo sapiens (Human)) | BDBM50070209
(Aciphex | CHEBI:8768 | LY-307640 | Rabeprazole)Show SMILES COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DDAH1 reduction in L-citrulline formation using ADMA as substrate |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM50477463
(CHEBI:63334 | Rolitetracycline | SO-15659 | Syntet...)Show SMILES [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C |t:19,37| Show InChI InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substra... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM15236
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substra... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
Insulin-degrading enzyme
(Homo sapiens (Human)) | BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Univ. Lille
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant IDE harboring C110L/C171S/C178A/C257V/C414L/C573N/C590S/C789S/C812A/C819A/C904S/C966N/C974A mutant expressed in Esche... |
Eur J Med Chem 179: 557-566 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.057
BindingDB Entry DOI: 10.7270/Q2XS5ZT5 |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266530
(CHEMBL4092629)Show SMILES COc1ccc(Cc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC Show InChI InChI=1S/C24H20F3N3O2S/c1-31-21-11-6-15(12-22(21)32-2)13-23-28-29-24(30(23)17-9-7-16(25)8-10-17)33-14-18-19(26)4-3-5-20(18)27/h3-12H,13-14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 21 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50266530
(CHEMBL4092629)Show SMILES COc1ccc(Cc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC Show InChI InChI=1S/C24H20F3N3O2S/c1-31-21-11-6-15(12-22(21)32-2)13-23-28-29-24(30(23)17-9-7-16(25)8-10-17)33-14-18-19(26)4-3-5-20(18)27/h3-12H,13-14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 470 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266535
(CHEMBL4082345)Show SMILES CCn1c2nnc(SCc3ccc(cc3)C(F)(F)F)n2c2ccccc2c1=O Show InChI InChI=1S/C19H15F3N4OS/c1-2-25-16(27)14-5-3-4-6-15(14)26-17(25)23-24-18(26)28-11-12-7-9-13(10-8-12)19(20,21)22/h3-10H,2,11H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.68E+3 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266536
(CHEMBL4085664 | US10323016, Example 1)Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2ccccc2)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H24FN3O2S/c1-28(21-13-14-22(30-2)23(15-21)31-3)24-16-27-25(32-17-18-7-5-4-6-8-18)29(24)20-11-9-19(26)10-12-20/h4-16H,17H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 68 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266537
(CHEMBL4075688 | US10323016, Example 3)Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2ccccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H23F2N3O2S/c1-29(20-12-13-22(31-2)23(14-20)32-3)24-15-28-25(30(24)19-10-8-18(26)9-11-19)33-16-17-6-4-5-7-21(17)27/h4-15H,16H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266538
(CHEMBL4084668 | US10323016, Example 4)Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H22F3N3O2S/c1-30(18-11-12-22(32-2)23(13-18)33-3)24-14-29-25(31(24)17-9-7-16(26)8-10-17)34-15-19-20(27)5-4-6-21(19)28/h4-14H,15H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.800 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266540
(CHEMBL4102610 | US10323016, Example 12)Show SMILES COc1ccc(cc1OC)N(C)c1nnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H21F3N4O2S/c1-30(17-11-12-21(32-2)22(13-17)33-3)23-28-29-24(31(23)16-9-7-15(25)8-10-16)34-14-18-19(26)5-4-6-20(18)27/h4-13H,14H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 180 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50266541
(CHEMBL4069569)Show SMILES COC(=O)CCc1nc(SCc2c(F)cccc2F)n(c1N(C)c1ccc(OC)c(OC)c1)-c1ccc(F)cc1 Show InChI InChI=1S/C29H28F3N3O4S/c1-34(20-12-14-25(37-2)26(16-20)38-3)28-24(13-15-27(36)39-4)33-29(35(28)19-10-8-18(30)9-11-19)40-17-21-22(31)6-5-7-23(21)32/h5-12,14,16H,13,15,17H2,1-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.11E+3 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50266542
(CHEMBL4098315)Show SMILES COc1ccc(cc1OC)N(C)c1c(CCCCN)nc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C29H31F3N4O2S/c1-35(21-14-15-26(37-2)27(17-21)38-3)28-25(9-4-5-16-33)34-29(36(28)20-12-10-19(30)11-13-20)39-18-22-23(31)7-6-8-24(22)32/h6-8,10-15,17H,4-5,9,16,18,33H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >4.50E+3 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50266543
(CHEMBL4080290)Show SMILES COc1ccc(cc1OC)N(C)c1c(C)nc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C26H24F3N3O2S/c1-16-25(31(2)19-12-13-23(33-3)24(14-19)34-4)32(18-10-8-17(27)9-11-18)26(30-16)35-15-20-21(28)6-5-7-22(20)29/h5-14H,15H2,1-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 337 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50266544
(CHEMBL4060410)Show SMILES N.COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(OCCCS(O)(=O)=O)cc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C28H28F3N3O6S2/c1-33(20-9-10-25(38-2)26(13-20)39-3)27-16-32-28(34(27)19-7-5-18(29)6-8-19)41-17-22-23(30)14-21(15-24(22)31)40-11-4-12-42(35,36)37/h5-10,13-16H,4,11-12,17H2,1-3H3,(H,35,36,37) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 24 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Homo sapiens (Human)) | BDBM50266545
(CHEMBL4078612)Show SMILES [O-]C=O.COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(OCCC[N+]34CCN(CC3)CC4)cc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C34H39F3N5O3S/c1-39(26-9-10-31(43-2)32(19-26)44-3)33-22-38-34(41(33)25-7-5-24(35)6-8-25)46-23-28-29(36)20-27(21-30(28)37)45-18-4-14-42-15-11-40(12-16-42)13-17-42/h5-10,19-22H,4,11-18,23H2,1-3H3/q+1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 238 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266552
(CHEMBL4094487 | US10323016, Example 20)Show SMILES COc1cc(ccc1F)-n1c(SCc2c(F)cccc2F)ncc1N(C)c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C26H24F3N3O3S/c1-31(16-9-11-22(33-2)24(12-16)35-4)25-14-30-26(36-15-18-19(27)6-5-7-20(18)28)32(25)17-8-10-21(29)23(13-17)34-3/h5-14H,15H2,1-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.800 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266556
(CHEMBL4073081 | US10323016, Example 5)Show SMILES COc1cc(ccc1Cl)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H19ClF3N3OS/c1-30(17-10-11-19(25)22(12-17)32-2)23-13-29-24(31(23)16-8-6-15(26)7-9-16)33-14-18-20(27)4-3-5-21(18)28/h3-13H,14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 44 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266557
(CHEMBL4063932 | US10323016, Example 16)Show SMILES COc1cccc(c1)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H20F3N3OS/c1-29(18-5-3-6-19(13-18)31-2)23-14-28-24(30(23)17-11-9-16(25)10-12-17)32-15-20-21(26)7-4-8-22(20)27/h3-14H,15H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 91 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266558
(CHEMBL4088938 | US10323016, Example 18)Show SMILES CN(c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C23H16Cl2F3N3S/c1-30(16-9-10-18(24)19(25)11-16)22-12-29-23(31(22)15-7-5-14(26)6-8-15)32-13-17-20(27)3-2-4-21(17)28/h2-12H,13H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 507 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
G-protein coupled bile acid receptor 1
(Mus musculus) | BDBM50266559
(CHEMBL4067717)Show SMILES COc1ccc(CN(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC Show InChI InChI=1S/C26H24F3N3O2S/c1-31(15-17-7-12-23(33-2)24(13-17)34-3)25-14-30-26(32(25)19-10-8-18(27)9-11-19)35-16-20-21(28)5-4-6-22(20)29/h4-14H,15-16H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 40 | n/a | n/a | n/a | n/a |
University of Lille
Curated by ChEMBL
| Assay Description
Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay |
J Med Chem 60: 4185-4211 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01873
BindingDB Entry DOI: 10.7270/Q21838ZP |
More data for this
Ligand-Target Pair | |
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