Found 246 hits with Last Name = 'jain' and Initial = 'mr' 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 |
|---|
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50178975
(4,6-dichloro-5-(4-hydroxy-3-isopropylphenoxy)-1H-i...)Show SMILES CC(C)c1cc(Oc2c(Cl)cc3[nH]c(cc3c2Cl)C(O)=O)ccc1O Show InChI InChI=1S/C18H15Cl2NO4/c1-8(2)10-5-9(3-4-15(10)22)25-17-12(19)7-13-11(16(17)20)6-14(21-13)18(23)24/h3-8,21-22H,1-2H3,(H,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to TRbeta1 |
J Med Chem 55: 5649-75 (2012)
Article DOI: 10.1021/jm2004706
BindingDB Entry DOI: 10.7270/Q2DZ09FJ |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM18869
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| 0.370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to TRbeta1 |
J Med Chem 55: 5649-75 (2012)
Article DOI: 10.1021/jm2004706
BindingDB Entry DOI: 10.7270/Q2DZ09FJ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Thyroid hormone receptor alpha
(Homo sapiens (Human)) | BDBM18869
(2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...)Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 7.18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to TRalpha1 |
J Med Chem 55: 5649-75 (2012)
Article DOI: 10.1021/jm2004706
BindingDB Entry DOI: 10.7270/Q2DZ09FJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM21278
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50226179
((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...)Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50226179
((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...)Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50226179
((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...)Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 475 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50401076
(CHEMBL457748)Show SMILES CC(C)c1cc(Cc2c(C)cc(OC[P@@]3(=O)OCC[C@H](O3)c3cccc(Cl)c3)cc2C)ccc1O |r| Show InChI InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to TRbeta1 |
J Med Chem 55: 5649-75 (2012)
Article DOI: 10.1021/jm2004706
BindingDB Entry DOI: 10.7270/Q2DZ09FJ |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM21278
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 1.99E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor alpha
(Homo sapiens (Human)) | BDBM50401076
(CHEMBL457748)Show SMILES CC(C)c1cc(Cc2c(C)cc(OC[P@@]3(=O)OCC[C@H](O3)c3cccc(Cl)c3)cc2C)ccc1O |r| Show InChI InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Binding affinity to TRalpha1 |
J Med Chem 55: 5649-75 (2012)
Article DOI: 10.1021/jm2004706
BindingDB Entry DOI: 10.7270/Q2DZ09FJ |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50226179
((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...)Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.45E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50226179
((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...)Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.45E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50226179
((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...)Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.64E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells |
J Med Chem 50: 5951-66 (2007)
Article DOI: 10.1021/jm061490u
BindingDB Entry DOI: 10.7270/Q2Q81CTK |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50385806
(CHEMBL2041193)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1ccncn1 Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-14-34-27(21)19-36-16-12-32(13-17-36)30(41)37(31(42)38(32)28-11-15-33-20-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-11,14-15,18,20H,12-13,16-17,19H2,1-2H3,(H,39,40) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Prolyl hydroxylase EGLN2
(Homo sapiens (Human)) | BDBM50385806
(CHEMBL2041193)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1ccncn1 Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-14-34-27(21)19-36-16-12-32(13-17-36)30(41)37(31(42)38(32)28-11-15-33-20-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-11,14-15,18,20H,12-13,16-17,19H2,1-2H3,(H,39,40) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD1 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50316499
(CHEMBL4167582)Show SMILES OC(=O)CCNC(=O)c1cc(O)c(cn1)C(=O)NC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H21N3O5/c27-19-13-18(23(31)24-12-11-20(28)29)25-14-17(19)22(30)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,21H,11-12H2,(H,24,31)(H,25,27)(H,26,30)(H,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.620 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50316852
(CHEMBL4171446)Show SMILES Oc1nc(ncc1NC(=O)Cc1ccc(cc1)-c1ccccc1)-n1cccn1 Show InChI InChI=1S/C21H17N5O2/c27-19(13-15-7-9-17(10-8-15)16-5-2-1-3-6-16)24-18-14-22-21(25-20(18)28)26-12-4-11-23-26/h1-12,14H,13H2,(H,24,27)(H,22,25,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50316816
(CHEMBL4161223)Show SMILES OC(=O)CNC(=O)c1c(O)c2cc(cc3OC(Cn(c23)c1=O)c1ccc(cc1)C(F)(F)F)C#N Show InChI InChI=1S/C22H14F3N3O6/c23-22(24,25)12-3-1-11(2-4-12)15-9-28-18-13(5-10(7-26)6-14(18)34-15)19(31)17(21(28)33)20(32)27-8-16(29)30/h1-6,15,31H,8-9H2,(H,27,32)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50316816
(CHEMBL4161223)Show SMILES OC(=O)CNC(=O)c1c(O)c2cc(cc3OC(Cn(c23)c1=O)c1ccc(cc1)C(F)(F)F)C#N Show InChI InChI=1S/C22H14F3N3O6/c23-22(24,25)12-3-1-11(2-4-12)15-9-28-18-13(5-10(7-26)6-14(18)34-15)19(31)17(21(28)33)20(32)27-8-16(29)30/h1-6,15,31H,8-9H2,(H,27,32)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50321025
(CHEMBL4170335)Show SMILES OC(=O)CNC(=O)c1c(O)c2cc(cc3NC(Cn(c23)c1=O)c1ccc(cc1)C(F)(F)F)C#N Show InChI InChI=1S/C22H15F3N4O5/c23-22(24,25)12-3-1-11(2-4-12)15-9-29-18-13(5-10(7-26)6-14(18)28-15)19(32)17(21(29)34)20(33)27-8-16(30)31/h1-6,15,28,32H,8-9H2,(H,27,33)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Prolyl hydroxylase EGLN3
(Homo sapiens (Human)) | BDBM50446903
(CHEMBL3115293)Show SMILES COc1ccc(nc1OC)-n1c(=S)[nH]c2cc(sc2c1=O)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C21H17ClN4O4S2/c1-29-14-7-8-16(25-19(14)30-2)26-20(28)17-13(24-21(26)31)9-15(32-17)18(27)23-10-11-3-5-12(22)6-4-11/h3-9H,10H2,1-2H3,(H,23,27)(H,24,31) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD3 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Prolyl hydroxylase EGLN3
(Homo sapiens (Human)) | BDBM50317545
(CHEMBL4173371)Show SMILES COc1ccc(nc1OC)-n1c(=O)[nH]c2cc(sc2c1=O)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C21H17ClN4O5S/c1-30-14-7-8-16(25-19(14)31-2)26-20(28)17-13(24-21(26)29)9-15(32-17)18(27)23-10-11-3-5-12(22)6-4-11/h3-9H,10H2,1-2H3,(H,23,27)(H,24,29) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD3 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50316844
(CHEMBL4162417)Show SMILES OC(=O)CNC(=O)c1c(O)c2cc(cc3SC(Cn(c23)c1=O)c1ccc(cc1)C(F)(F)F)C#N Show InChI InChI=1S/C22H14F3N3O5S/c23-22(24,25)12-3-1-11(2-4-12)15-9-28-18-13(5-10(7-26)6-14(18)34-15)19(31)17(21(28)33)20(32)27-8-16(29)30/h1-6,15,31H,8-9H2,(H,27,32)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Prolyl hydroxylase EGLN3
(Homo sapiens (Human)) | BDBM50385806
(CHEMBL2041193)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1ccncn1 Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-14-34-27(21)19-36-16-12-32(13-17-36)30(41)37(31(42)38(32)28-11-15-33-20-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-11,14-15,18,20H,12-13,16-17,19H2,1-2H3,(H,39,40) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD3 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50317465
(CHEMBL4165865)Show SMILES OC(=O)CNC(=O)c1c(O)c2cc(cc3OCCn(c23)c1=O)C#N Show InChI InChI=1S/C15H11N3O6/c16-5-7-3-8-12-9(4-7)24-2-1-18(12)15(23)11(13(8)21)14(22)17-6-10(19)20/h3-4,21H,1-2,6H2,(H,17,22)(H,19,20) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50318459
(CHEMBL4159227)Show SMILES OC(=O)CNC(=O)c1c(O)c2cc(cc3CC(Cn(c23)c1=O)c1ccc(cc1)C(F)(F)F)C#N Show InChI InChI=1S/C23H16F3N3O5/c24-23(25,26)15-3-1-12(2-4-15)14-7-13-5-11(8-27)6-16-19(13)29(10-14)22(34)18(20(16)32)21(33)28-9-17(30)31/h1-6,14,32H,7,9-10H2,(H,28,33)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Prolyl hydroxylase EGLN2
(Homo sapiens (Human)) | BDBM50317547
(CHEMBL4163812)Show SMILES OC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O Show InChI InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of PHD1 (unknown origin) |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM350280
(2-(4-Hydroxy-2-oxo-1-(3'- (trifluoromethoxy)-[1,1'...)Show SMILES OC(=O)CNC(=O)c1c(O)c2CSCc2n(-c2ccc(cc2)-c2cccc(OC(F)(F)F)c2)c1=O Show InChI InChI=1S/C23H17F3N2O6S/c24-23(25,26)34-15-3-1-2-13(8-15)12-4-6-14(7-5-12)28-17-11-35-10-16(17)20(31)19(22(28)33)21(32)27-9-18(29)30/h1-8,31H,9-11H2,(H,27,32)(H,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50421200
(CHEMBL2087289)Show SMILES OC(=O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(F)cc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1 Show InChI InChI=1S/C28H19Br2F4NO3/c29-23-9-17(11-27(36)37)10-24(30)28(23)35(15-18-7-20(32)12-21(33)8-18)14-16-1-4-22(5-2-16)38-26-6-3-19(31)13-25(26)34/h1-10,12-13H,11,14-15H2,(H,36,37) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scinti... |
Bioorg Med Chem Lett 22: 5857-62 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.078
BindingDB Entry DOI: 10.7270/Q2H70H37 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50421197
(CHEMBL2087286)Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(O)=O)c2)cc1)Cc1cc(F)cc(F)c1 Show InChI InChI=1S/C30H27F3N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-12-22(31)14-23(32)13-21)16-20-6-8-24(9-7-20)41-25-10-11-26(33)29(15-25)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scinti... |
Bioorg Med Chem Lett 22: 5857-62 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.078
BindingDB Entry DOI: 10.7270/Q2H70H37 |
More data for this
Ligand-Target Pair | |
NACHT, LRR and PYD domains-containing protein 3
(Homo sapiens (Human)) | BDBM50538416
(CHEMBL4644835 | US11236045, Example 25)Show SMILES Cc1ccc(cc1F)S(=O)(NC(=O)Nc1c2CCCc2cc2CCCc12)=NC#N Show InChI InChI=1S/C21H21FN4O2S/c1-13-8-9-16(11-19(13)22)29(28,24-12-23)26-21(27)25-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h8-11H,2-7H2,1H3,(H2,24,25,26,27,28) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ... |
ACS Med Chem Lett 11: 414-418 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00433
BindingDB Entry DOI: 10.7270/Q2BR8WP2 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50318681
(CHEMBL4162309)Show SMILES OC(=O)CNC(=O)c1c(O)c2COCCc2n(Cc2nc3ccccc3s2)c1=O Show InChI InChI=1S/C19H17N3O6S/c23-15(24)7-20-18(26)16-17(25)10-9-28-6-5-12(10)22(19(16)27)8-14-21-11-3-1-2-4-13(11)29-14/h1-4,25H,5-9H2,(H,20,26)(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Prolyl hydroxylase EGLN3
(Homo sapiens (Human)) | BDBM50317547
(CHEMBL4163812)Show SMILES OC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O Show InChI InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of PHD3 (unknown origin) |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50317468
(CHEMBL4169558)Show SMILES OC(=O)CNC(=O)c1c(O)c2COCc2n(-c2ccc(cc2)C(F)(F)F)c1=O Show InChI InChI=1S/C17H13F3N2O6/c18-17(19,20)8-1-3-9(4-2-8)22-11-7-28-6-10(11)14(25)13(16(22)27)15(26)21-5-12(23)24/h1-4,25H,5-7H2,(H,21,26)(H,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
NACHT, LRR and PYD domains-containing protein 3
(Homo sapiens (Human)) | BDBM50538393
(CHEMBL4647321 | US11236045, Example 1)Show SMILES Cc1ccc(cc1)S(=O)(NC(=O)Nc1c2CCCc2cc2CCCc12)=NC#N Show InChI InChI=1S/C21H22N4O2S/c1-14-8-10-17(11-9-14)28(27,23-13-22)25-21(26)24-20-18-6-2-4-15(18)12-16-5-3-7-19(16)20/h8-12H,2-7H2,1H3,(H2,23,24,25,26,27) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ... |
ACS Med Chem Lett 11: 414-418 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00433
BindingDB Entry DOI: 10.7270/Q2BR8WP2 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50318913
(CHEMBL4177137)Show SMILES CN1Cc2c(CC1=O)c(O)c(C(=O)NCC(O)=O)c(=O)n2Cc1ccc(Cl)cc1 Show InChI InChI=1S/C19H18ClN3O6/c1-22-9-13-12(6-14(22)24)17(27)16(18(28)21-7-15(25)26)19(29)23(13)8-10-2-4-11(20)5-3-10/h2-5,27H,6-9H2,1H3,(H,21,28)(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
NACHT, LRR and PYD domains-containing protein 3
(Homo sapiens (Human)) | BDBM50155926
(CHEMBL3183703)Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127571
BindingDB Entry DOI: 10.7270/Q2SQ9402 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
NACHT, LRR and PYD domains-containing protein 3
(Homo sapiens (Human)) | BDBM50155926
(CHEMBL3183703)Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23) | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ... |
ACS Med Chem Lett 11: 414-418 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00433
BindingDB Entry DOI: 10.7270/Q2BR8WP2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50321014
(CHEMBL4163550)Show SMILES COc1ccc(cc1)C(NC(=O)c1cnc(nc1O)-c1cccnn1)c1ccc(cc1)P(O)=O Show InChI InChI=1S/C23H20N5O5P/c1-33-16-8-4-14(5-9-16)20(15-6-10-17(11-7-15)34(31)32)26-22(29)18-13-24-21(27-23(18)30)19-3-2-12-25-28-19/h2-13,20,34H,1H3,(H,26,29)(H,31,32)(H,24,27,30) | PDB
MMDB
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| n/a | n/a | <10 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
NACHT, LRR and PYD domains-containing protein 3
(Homo sapiens (Human)) | BDBM50538418
(CHEMBL4641961 | US11236045, Example 54)Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=NC#N)c1cccc(c1)C#N Show InChI InChI=1S/C21H19N5O2S/c22-12-14-4-1-7-17(10-14)29(28,24-13-23)26-21(27)25-20-18-8-2-5-15(18)11-16-6-3-9-19(16)20/h1,4,7,10-11H,2-3,5-6,8-9H2,(H2,24,25,26,27,28) | PDB
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Cadila Healthcare Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ... |
ACS Med Chem Lett 11: 414-418 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00433
BindingDB Entry DOI: 10.7270/Q2BR8WP2 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50317078
(CHEMBL4170656)Show SMILES CCc1ccc2cc(CCn3ncc4nc(nc(O)c34)-n3cc(cn3)C(O)=O)ccc2c1 Show InChI InChI=1S/C23H20N6O3/c1-2-14-3-5-17-10-15(4-6-16(17)9-14)7-8-28-20-19(12-25-28)26-23(27-21(20)30)29-13-18(11-24-29)22(31)32/h3-6,9-13H,2,7-8H2,1H3,(H,31,32)(H,26,27,30) | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of PHD2 (unknown origin) |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM242568
(US9422240, 1-378)Show SMILES CC(C)c1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(O)=O)C3=O)cn2)cc1 |t:17| Show InChI InChI=1S/C23H25N3O6/c1-14(2)16-4-6-17(7-5-16)32-19-8-3-15(11-24-19)13-26-10-9-18(27)21(23(26)31)22(30)25-12-20(28)29/h3-8,11,14,27H,9-10,12-13H2,1-2H3,(H,25,30)(H,28,29) | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of human PHD2 expressed in 293FT cells using HIF-1 [alpha] as substrate after 20 mins by fluorescence polarization assay |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
NACHT, LRR and PYD domains-containing protein 3
(Homo sapiens (Human)) | BDBM50538405
(CHEMBL4642066)Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 Show InChI InChI=1S/C20H22N2O3S/c1-13-8-10-16(11-9-13)26(24,25)22-20(23)21-19-17-6-2-4-14(17)12-15-5-3-7-18(15)19/h8-12H,2-7H2,1H3,(H2,21,22,23) | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ... |
ACS Med Chem Lett 11: 414-418 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00433
BindingDB Entry DOI: 10.7270/Q2BR8WP2 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50421198
(CHEMBL2087287)Show SMILES COc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(O)=O)cc2Br)cc1C(C)C Show InChI InChI=1S/C26H24Br2O5/c1-14(2)18-12-23(33-26-20(27)9-16(10-21(26)28)11-24(29)30)19(13-22(18)32-4)25(31)17-7-5-6-15(3)8-17/h5-10,12-14H,11H2,1-4H3,(H,29,30) | PDB
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| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after 16-18 hrs by beta counting |
Bioorg Med Chem Lett 22: 5857-62 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.078
BindingDB Entry DOI: 10.7270/Q2H70H37 |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50421198
(CHEMBL2087287)Show SMILES COc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(O)=O)cc2Br)cc1C(C)C Show InChI InChI=1S/C26H24Br2O5/c1-14(2)18-12-23(33-26-20(27)9-16(10-21(26)28)11-24(29)30)19(13-22(18)32-4)25(31)17-7-5-6-15(3)8-17/h5-10,12-14H,11H2,1-4H3,(H,29,30) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Zydus Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scinti... |
Bioorg Med Chem Lett 22: 5857-62 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.078
BindingDB Entry DOI: 10.7270/Q2H70H37 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50316511
(CHEMBL4161082)Show SMILES OC(=O)c1cnn(c1)-c1nc(O)c2n(ncc2n1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C22H14Cl2N6O3/c23-15-5-1-12(2-6-15)18(13-3-7-16(24)8-4-13)30-19-17(10-26-30)27-22(28-20(19)31)29-11-14(9-25-29)21(32)33/h1-11,18H,(H,32,33)(H,27,28,31) | PDB
MMDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of PHD2 (unknown origin) |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50320830
(CHEMBL4162965)Show SMILES OC(=O)CCNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(O)n1 Show InChI InChI=1S/C22H20N4O5/c27-17(28)11-12-23-22(31)19-24-13-16(21(30)26-19)20(29)25-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,18H,11-12H2,(H,23,31)(H,25,29)(H,27,28)(H,24,26,30) | PDB
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| n/a | n/a | <20 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
NACHT, LRR and PYD domains-containing protein 3
(Homo sapiens (Human)) | BDBM50538407
(CHEMBL4647621 | US11236045, Example 22)Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=NC#N)c1ccccc1 Show InChI InChI=1S/C20H20N4O2S/c21-13-22-27(26,16-8-2-1-3-9-16)24-20(25)23-19-17-10-4-6-14(17)12-15-7-5-11-18(15)19/h1-3,8-9,12H,4-7,10-11H2,(H2,22,23,24,25,26) | PDB
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Cadila Healthcare Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ... |
ACS Med Chem Lett 11: 414-418 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00433
BindingDB Entry DOI: 10.7270/Q2BR8WP2 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50320749
(CHEMBL4165493)Show InChI InChI=1S/C14H12N2O6/c17-9(18)6-15-13(20)10-12(19)7-2-1-3-8-11(7)16(14(10)21)4-5-22-8/h1-3,19H,4-6H2,(H,15,20)(H,17,18) | PDB
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ... |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
Egl nine homolog 1
(Homo sapiens (Human)) | BDBM50317547
(CHEMBL4163812)Show SMILES OC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O Show InChI InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24) | PDB
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Cadila Healthcare Limited
Curated by ChEMBL
| Assay Description
Inhibition of PHD2 (unknown origin) |
J Med Chem 61: 6964-6982 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7 |
More data for this
Ligand-Target Pair | |
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