Found 49 hits with Last Name = 'tugnait' and Initial = 'm' 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 |
|---|
Solute carrier family 5 member 4
(Homo sapiens (Human)) | BDBM50342885
((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phe...)Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 | Reactome pathway
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UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.877 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Solute carrier family 5 member 4
(Homo sapiens (Human)) | BDBM50342887
((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-methoxybenzyl)ph...)Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19+,20-,21-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.882 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Solute carrier family 5 member 4
(Homo sapiens (Human)) | BDBM50342889
((1S,2S,3S,4R,5S)-1-(Hydroxymethyl)-5-[3-(4-methoxy...)Show SMILES COc1ccc(Cc2cc(ccc2C)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H26O7/c1-13-3-6-16(10-15(13)9-14-4-7-17(27-2)8-5-14)22-20(26)18(24)19(25)21(11-23,29-22)12-28-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.07 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Solute carrier family 5 member 4
(Homo sapiens (Human)) | BDBM50342888
((1S,2S,3S,4R,5S)-5-[3-(4-Ethoxybenzyl)-4-methylphe...)Show SMILES CCOc1ccc(Cc2cc(ccc2C)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C23H28O7/c1-3-28-18-8-5-15(6-9-18)10-16-11-17(7-4-14(16)2)23-21(27)19(25)20(26)22(12-24,30-23)13-29-23/h4-9,11,19-21,24-27H,3,10,12-13H2,1-2H3/t19-,20-,21+,22-,23-/m0/s1 | Reactome pathway
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.11 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 2
(Rattus norvegicus) | BDBM50342885
((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phe...)Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 | PDB
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PC cid
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| Article
PubMed
| n/a | n/a | 1.15 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of rat SGLT2 |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50322823
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | PDB
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| DrugBank
PDB
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Solute carrier family 5 member 4
(Homo sapiens (Human)) | BDBM50313368
((6S,7R,8R,9S)-6-(3-(4-methoxybenzyl)-4-methylpheny...)Show SMILES COc1ccc(Cc2cc(ccc2C)[C@@H]2OC3(COC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C22H26O6/c1-13-3-6-15(10-16(13)9-14-4-7-17(26-2)8-5-14)20-18(23)19(24)21(25)22(28-20)11-27-12-22/h3-8,10,18-21,23-25H,9,11-12H2,1-2H3/t18-,19-,20+,21+/m1/s1 | Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 6.98 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609616
(CHEMBL5291353)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2cnn(C)c2)c(n1)-c1cn2CCCc3cccc1c23 | PDB
MMDB
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609617
(CHEMBL5284387)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2cnn(c2)C(C)C)c(n1)-c1cn2CCCc3cccc1c23 | PDB
MMDB
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| PC cid
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UniChem
| | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609613
(CHEMBL5270000)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2nnco2)c(n1)-c1cn2CCCc3cccc1c23 | PDB
MMDB
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| PC cid
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| | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368373
(US10227342, Example 9)Show SMILES CCOC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn(C)c2ccccc12 Show InChI InChI=1S/C31H37N7O4/c1-8-28(39)33-23-16-24(27(41-7)17-26(23)37(5)15-14-36(3)4)34-31-32-18-21(30(40)42-9-2)29(35-31)22-19-38(6)25-13-11-10-12-20(22)25/h8,10-13,16-19H,1,9,14-15H2,2-7H3,(H,33,39)(H,32,34,35) | PDB
MMDB
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GoogleScholar
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| PC cid
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UniChem
| | n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368372
(US10227342, Example 8)Show SMILES COC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn(C)c2ccccc12 Show InChI InChI=1S/C30H35N7O4/c1-8-27(38)32-22-15-23(26(40-6)16-25(22)36(4)14-13-35(2)3)33-30-31-17-20(29(39)41-7)28(34-30)21-18-37(5)24-12-10-9-11-19(21)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,38)(H,31,33,34) | PDB
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| PC cid
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UniChem
| | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609607
(CHEMBL5281266)Show SMILES CCC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23 | PDB
MMDB
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| PC cid
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UniChem
| | n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609615
(CHEMBL5266834)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2ccnn2C)c(n1)-c1cn2CCCc3cccc1c23 | PDB
MMDB
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368446
(US10227342, Example 77)Show SMILES CCn1cc(-c2nc(Nc3cc(NC(=O)C=C)c(cc3OC)N(C)CCN(C)C)ncc2C(=O)OC(C)C)c2ccccc12 Show InChI InChI=1S/C33H41N7O4/c1-9-30(41)35-25-17-26(29(43-8)18-28(25)39(7)16-15-38(5)6)36-33-34-19-23(32(42)44-21(3)4)31(37-33)24-20-40(10-2)27-14-12-11-13-22(24)27/h9,11-14,17-21H,1,10,15-16H2,2-8H3,(H,35,41)(H,34,36,37) | PDB
MMDB
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| PC cid
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UniChem
| | n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368374
(US10227342, Example 10)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36) | PDB
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MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609609
(CHEMBL5275712)Show SMILES CCOC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23 | PDB
MMDB
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| | n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368374
(US10227342, Example 10)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36) | PDB
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| | n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609605
(CHEMBL5283216)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C#N)c(n1)-c1cn2CCCc3cccc1c23 | PDB
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| | n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609602
(CHEMBL5284255)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cn2CCOc3cccc1c23 | PDB
MMDB
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| | n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609610
(CHEMBL5279794)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn2CCCc3cccc1c23 | PDB
MMDB
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| | n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609608
(CHEMBL5286091)Show SMILES COC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23 | PDB
MMDB
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| PC cid
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UniChem
| | n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609606
(CHEMBL5279491)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C#C)c(n1)-c1cn2CCCc3cccc1c23 | PDB
MMDB
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| PC cid
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| | n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368402
(US10227342, Example 36)Show SMILES COc1cc(N(C)C[C@H]2CCCN2C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12 |r| Show InChI InChI=1S/C34H41N7O4/c1-8-31(42)36-26-16-27(30(44-7)17-29(26)40(5)19-22-12-11-15-39(22)4)37-34-35-18-24(33(43)45-21(2)3)32(38-34)25-20-41(6)28-14-10-9-13-23(25)28/h8-10,13-14,16-18,20-22H,1,11-12,15,19H2,2-7H3,(H,36,42)(H,35,37,38)/t22-/m1/s1 | PDB
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Ligand-Target Pair | |
Solute carrier family 5 member 4
(Homo sapiens (Human)) | BDBM50342886
((1S,2S,3S,4S,5S)-5-[4-Chloro-3-(4-methoxybenzyl)-p...)Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H]3O)cc1 |r| Show InChI InChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19-,20-,21-/m0/s1 | Reactome pathway
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Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609612
(CHEMBL5271640)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2ncco2)c(n1)-c1cn2CCCc3cccc1c23 | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609614
(CHEMBL5271718)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2nc(C)no2)c(n1)-c1cn2CCCc3cccc1c23 | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368401
(US10227342, Example 35)Show SMILES COc1cc(N(C)C[C@@H]2CCCN2C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12 |r| Show InChI InChI=1S/C34H41N7O4/c1-8-31(42)36-26-16-27(30(44-7)17-29(26)40(5)19-22-12-11-15-39(22)4)37-34-35-18-24(33(43)45-21(2)3)32(38-34)25-20-41(6)28-14-10-9-13-23(25)28/h8-10,13-14,16-18,20-22H,1,11-12,15,19H2,2-7H3,(H,36,42)(H,35,37,38)/t22-/m0/s1 | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609601
(CHEMBL5266482)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cn2CCCc3cccc1c23 | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368447
(US10227342, Example 78)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C(C)=O)c2ccccc12 Show InChI InChI=1S/C33H39N7O5/c1-9-30(42)35-25-16-26(29(44-8)17-28(25)39(7)15-14-38(5)6)36-33-34-18-23(32(43)45-20(2)3)31(37-33)24-19-40(21(4)41)27-13-11-10-12-22(24)27/h9-13,16-20H,1,14-15H2,2-8H3,(H,35,42)(H,34,36,37) | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368379
(US10227342, Example 14)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC2CCC2)c(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C33H39N7O4/c1-7-30(41)35-25-17-26(29(43-6)18-28(25)39(4)16-15-38(2)3)36-33-34-19-23(32(42)44-21-11-10-12-21)31(37-33)24-20-40(5)27-14-9-8-13-22(24)27/h7-9,13-14,17-21H,1,10-12,15-16H2,2-6H3,(H,35,41)(H,34,36,37) | PDB
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More data for this
Ligand-Target Pair | |
Solute carrier family 5 member 4
(Homo sapiens (Human)) | BDBM50342884
((1S,2S,3S,4S,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)-ph...)Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H]3O)cc1 |r| Show InChI InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20-,21-,22-/m0/s1 | Reactome pathway
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Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029685
(CHEMBL3353404 | US10227342, Example 52)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12 Show InChI InChI=1S/C26H29ClN8O2/c1-6-24(36)30-19-13-20(23(37-5)14-22(19)34(4)12-11-33(2)3)31-26-28-16-18(27)25(32-26)17-15-29-35-10-8-7-9-21(17)35/h6-10,13-16H,1,11-12H2,2-5H3,(H,30,36)(H,28,31,32) | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368394
(US10227342, Example 28)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OCC(C)C)c(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C33H41N7O4/c1-9-30(41)35-25-16-26(29(43-8)17-28(25)39(6)15-14-38(4)5)36-33-34-18-23(32(42)44-20-21(2)3)31(37-33)24-19-40(7)27-13-11-10-12-22(24)27/h9-13,16-19,21H,1,14-15,20H2,2-8H3,(H,35,41)(H,34,36,37) | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609611
(CHEMBL5276760)Show SMILES CNC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23 | PDB
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| |
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609600
(CHEMBL5291010)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn2CCOc3cccc1c23 | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM368448
(US10227342, Example 79)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C2CC2)c2ccccc12 Show InChI InChI=1S/C34H41N7O4/c1-8-31(42)36-26-17-27(30(44-7)18-29(26)40(6)16-15-39(4)5)37-34-35-19-24(33(43)45-21(2)3)32(38-34)25-20-41(22-13-14-22)28-12-10-9-11-23(25)28/h8-12,17-22H,1,13-16H2,2-7H3,(H,36,42)(H,35,37,38) | PDB
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609603
(CHEMBL5266896)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1c2COCCn2c2ccccc12 | PDB
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Citation and Details
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More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50029668
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) | PDB
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PDB
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50267296
(CHEMBL4104658)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn2CCCc3cccc1c23 Show InChI InChI=1S/C30H35N7O2/c1-6-28(38)32-24-17-25(27(39-5)18-26(24)36(4)16-15-35(2)3)34-30-31-13-12-23(33-30)22-19-37-14-8-10-20-9-7-11-21(22)29(20)37/h6-7,9,11-13,17-19H,1,8,10,14-16H2,2-5H3,(H,32,38)(H,31,33,34) | PDB
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| | n/a | n/a | 405 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 1
(Homo sapiens (Human)) | BDBM50342889
((1S,2S,3S,4R,5S)-1-(Hydroxymethyl)-5-[3-(4-methoxy...)Show SMILES COc1ccc(Cc2cc(ccc2C)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H26O7/c1-13-3-6-16(10-15(13)9-14-4-7-17(27-2)8-5-14)22-20(26)18(24)19(25)21(11-23,29-22)12-28-22/h3-8,10,18-20,23-26H,9,11-12H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 506 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 1
(Homo sapiens (Human)) | BDBM50342887
((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-methoxybenzyl)ph...)Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19+,20-,21-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 546 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 1
(Homo sapiens (Human)) | BDBM50342888
((1S,2S,3S,4R,5S)-5-[3-(4-Ethoxybenzyl)-4-methylphe...)Show SMILES CCOc1ccc(Cc2cc(ccc2C)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C23H28O7/c1-3-28-18-8-5-15(6-9-18)10-16-11-17(7-4-14(16)2)23-21(27)19(25)20(26)22(12-24,30-23)13-29-23/h4-9,11,19-21,24-27H,3,10,12-13H2,1-2H3/t19-,20-,21+,22-,23-/m0/s1 | PDB
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 958 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 1
(Homo sapiens (Human)) | BDBM50313368
((6S,7R,8R,9S)-6-(3-(4-methoxybenzyl)-4-methylpheny...)Show SMILES COc1ccc(Cc2cc(ccc2C)[C@@H]2OC3(COC3)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r| Show InChI InChI=1S/C22H26O6/c1-13-3-6-15(10-16(13)9-14-4-7-17(26-2)8-5-14)20-18(23)19(24)21(25)22(28-20)11-27-12-22/h3-8,10,18-21,23-25H,9,11-12H2,1-2H3/t18-,19-,20+,21+/m1/s1 | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 1
(Homo sapiens (Human)) | BDBM50342885
((1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)phe...)Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1 |r| Show InChI InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 | PDB
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CHEMBL
MCE
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 1.96E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM149404
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) | PDB
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| PDB
| n/a | n/a | 1.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50609604
(CHEMBL5286532)Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1c2COCCn2c2ccccc12 |(2.13,-1.7,;2.13,-.16,;.8,.61,;-.53,-.15,;-1.87,.62,;-3.2,-.15,;-3.2,-1.69,;-4.54,.62,;-5.87,-.15,;-7.2,.62,;-8.54,-.15,;-7.2,2.16,;-1.87,2.15,;-3.21,2.92,;-3.21,4.46,;-1.87,5.23,;-4.54,5.23,;-5.87,4.46,;-.54,2.93,;.8,2.15,;2.13,2.92,;3.46,2.15,;4.8,2.91,;6.13,2.14,;6.13,.6,;7.46,-.17,;4.78,-.16,;3.45,.62,;4.77,-1.7,;6.01,-2.62,;7.52,-2.31,;8.54,-3.46,;8.05,-4.92,;6.54,-5.23,;5.52,-4.08,;3.98,-4.07,;2.95,-5.2,;1.44,-4.87,;.98,-3.41,;2.01,-2.27,;3.52,-2.6,)| | PDB
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| | n/a | n/a | 2.97E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 1
(Homo sapiens (Human)) | BDBM50342884
((1S,2S,3S,4S,5S)-5-[4-Chloro-3-(4-ethoxybenzyl)-ph...)Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H]3O)cc1 |r| Show InChI InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20-,21-,22-/m0/s1 | PDB
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
Sodium/glucose cotransporter 1
(Homo sapiens (Human)) | BDBM50342886
((1S,2S,3S,4S,5S)-5-[4-Chloro-3-(4-methoxybenzyl)-p...)Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H]3O)cc1 |r| Show InChI InChI=1S/C21H23ClO7/c1-27-15-5-2-12(3-6-15)8-13-9-14(4-7-16(13)22)21-19(26)17(24)18(25)20(10-23,29-21)11-28-21/h2-7,9,17-19,23-26H,8,10-11H2,1H3/t17-,18-,19-,20-,21-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr |
J Med Chem 54: 2952-60 (2011)
Article DOI: 10.1021/jm200049r
BindingDB Entry DOI: 10.7270/Q2NZ880H |
More data for this
Ligand-Target Pair | |
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