Found 12 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126160
(CHEMBL3629669)Show SMILES COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(c3)-n3c(CN4CCN(CC4)C(=O)COc4ccc(Cl)cc4)nc4ccccc4c3=O)CC2)cc1 |(13.56,-8.32,;14.63,-7.72,;14.64,-6.18,;15.98,-5.41,;15.99,-3.87,;14.66,-3.1,;14.66,-1.55,;13.33,-.78,;13.34,.76,;12,1.53,;10.67,.77,;9.33,1.54,;8,.76,;8,-.47,;6.66,1.53,;6.67,3.07,;5.33,3.85,;4,3.08,;2.67,3.85,;2.67,5.4,;1.61,6.02,;3.74,6.01,;4,1.54,;5.33,.77,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.32,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;10.67,-.77,;12,-1.55,;13.32,-3.86,;13.31,-5.4,)| Show InChI InChI=1S/C44H49ClN6O6/c1-31(2)57-41-17-10-33(40(52)28-48-20-18-47(19-21-48)27-32-8-13-35(55-3)14-9-32)26-39(41)51-42(46-38-7-5-4-6-37(38)44(51)54)29-49-22-24-50(25-23-49)43(53)30-56-36-15-11-34(45)12-16-36/h4-17,26,31H,18-25,27-30H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126156
(CHEMBL3629579)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)CN1CCOCC1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;12,1.53,;13.34,.76,;13.33,-.78,;12,-1.55,;10.67,-.77,)| Show InChI InChI=1S/C36H40ClN5O6/c1-25(2)48-33-12-7-26(32(43)22-40-17-19-46-20-18-40)21-31(33)42-34(38-30-6-4-3-5-29(30)36(42)45)23-39-13-15-41(16-14-39)35(44)24-47-28-10-8-27(37)9-11-28/h3-12,21,25H,13-20,22-24H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126159
(CHEMBL3629668)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)CN1CCN(CC=C)CC1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;12,1.53,;13.34,.76,;13.33,-.78,;14.66,-1.55,;14.66,-3.1,;15.72,-3.71,;12,-1.55,;10.67,-.77,)| Show InChI InChI=1S/C39H45ClN6O5/c1-4-15-42-16-18-43(19-17-42)25-35(47)29-9-14-36(51-28(2)3)34(24-29)46-37(41-33-8-6-5-7-32(33)39(46)49)26-44-20-22-45(23-21-44)38(48)27-50-31-12-10-30(40)11-13-31/h4-14,24,28H,1,15-23,25-27H2,2-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126155
(CHEMBL3629578)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)C(F)(F)F |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.4,.92,;10.4,2.15,;9.33,2.77,)| Show InChI InChI=1S/C32H30ClF3N4O5/c1-20(2)45-27-12-7-21(30(42)32(34,35)36)17-26(27)40-28(37-25-6-4-3-5-24(25)31(40)43)18-38-13-15-39(16-14-38)29(41)19-44-23-10-8-22(33)9-11-23/h3-12,17,20H,13-16,18-19H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126162
(CHEMBL3629671)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)Cn1ccnc1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;10.81,-.76,;12.31,-1.08,;13.08,.25,;12.06,1.4,)| Show InChI InChI=1S/C35H35ClN6O5/c1-24(2)47-32-12-7-25(31(43)20-40-14-13-37-23-40)19-30(32)42-33(38-29-6-4-3-5-28(29)35(42)45)21-39-15-17-41(18-16-39)34(44)22-46-27-10-8-26(36)9-11-27/h3-14,19,23-24H,15-18,20-22H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126153
(CHEMBL3629576)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(C)=O |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.07,1.38,)| Show InChI InChI=1S/C32H33ClN4O5/c1-21(2)42-29-13-8-23(22(3)38)18-28(29)37-30(34-27-7-5-4-6-26(27)32(37)40)19-35-14-16-36(17-15-35)31(39)20-41-25-11-9-24(33)10-12-25/h4-13,18,21H,14-17,19-20H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126154
(CHEMBL3629577)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)CF |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.4,.92,)| Show InChI InChI=1S/C32H32ClFN4O5/c1-21(2)43-29-12-7-22(28(39)18-34)17-27(29)38-30(35-26-6-4-3-5-25(26)32(38)41)19-36-13-15-37(16-14-36)31(40)20-42-24-10-8-23(33)9-11-24/h3-12,17,21H,13-16,18-20H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126152
(CHEMBL3629575)Show SMILES CC(C)Oc1ccc(C=O)cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;8,.76,;9.07,1.38,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,)| Show InChI InChI=1S/C31H31ClN4O5/c1-21(2)41-28-12-7-22(19-37)17-27(28)36-29(33-26-6-4-3-5-25(26)31(36)39)18-34-13-15-35(16-14-34)30(38)20-40-24-10-8-23(32)9-11-24/h3-12,17,19,21H,13-16,18,20H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126161
(CHEMBL3629670)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)CN1CCNCC1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;12,1.53,;13.34,.76,;13.33,-.78,;12,-1.55,;10.67,-.77,)| Show InChI InChI=1S/C36H41ClN6O5/c1-25(2)48-33-12-7-26(32(44)22-40-15-13-38-14-16-40)21-31(33)43-34(39-30-6-4-3-5-29(30)36(43)46)23-41-17-19-42(20-18-41)35(45)24-47-28-10-8-27(37)9-11-28/h3-12,21,25,38H,13-20,22-24H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50376126
(ERASTIN)Show SMILES CCOc1ccccc1-n1c(nc2ccccc2c1=O)C(C)N1CCN(CC1)C(=O)COc1ccc(Cl)cc1 |w:20.23,(-5.83,4.76,;-7.16,3.98,;-7.16,2.44,;-8.49,1.67,;-9.83,2.43,;-11.15,1.66,;-11.15,.11,;-9.82,-.66,;-8.48,.12,;-7.14,-.65,;-7.15,-2.2,;-5.83,-2.97,;-4.5,-2.2,;-3.17,-2.98,;-1.83,-2.21,;-1.83,-.67,;-3.16,.1,;-4.49,-.66,;-5.82,.11,;-5.82,1.65,;-8.49,-2.97,;-9.82,-2.19,;-8.5,-4.51,;-9.83,-5.27,;-9.84,-6.8,;-8.51,-7.58,;-7.17,-6.82,;-7.16,-5.27,;-8.53,-9.12,;-9.87,-9.88,;-7.2,-9.9,;-5.86,-9.14,;-4.53,-9.92,;-4.55,-11.46,;-3.22,-12.24,;-1.88,-11.48,;-.55,-12.26,;-1.88,-9.93,;-3.2,-9.16,)| Show InChI InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126157
(CHEMBL3629580)Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)CN1CCN(C)CC1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;12,1.53,;13.34,.76,;13.33,-.78,;14.4,-1.4,;12,-1.55,;10.67,-.77,)| Show InChI InChI=1S/C37H43ClN6O5/c1-26(2)49-34-13-8-27(33(45)23-41-16-14-40(3)15-17-41)22-32(34)44-35(39-31-7-5-4-6-30(31)37(44)47)24-42-18-20-43(21-19-42)36(46)25-48-29-11-9-28(38)10-12-29/h4-13,22,26H,14-21,23-25H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Cystine/glutamate transporter
(Homo sapiens (Human)) | BDBM50126151
(CHEMBL3629574)Show SMILES CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;8,.76,;9.33,1.54,;10.67,.77,;12,1.54,;12,3.08,;10.66,3.85,;9.33,3.08,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.32,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,)| Show InChI InChI=1S/C35H41ClN6O4/c1-25(2)46-32-12-7-26(22-39-15-13-37-14-16-39)21-31(32)42-33(38-30-6-4-3-5-29(30)35(42)44)23-40-17-19-41(20-18-40)34(43)24-45-28-10-8-27(36)9-11-28/h3-12,21,25,37H,13-20,22-24H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Columbia University
Curated by ChEMBL
| Assay Description
Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry |
Bioorg Med Chem Lett 25: 4787-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.07.018
BindingDB Entry DOI: 10.7270/Q27H1MD5 |
More data for this
Ligand-Target Pair | |
Search and Browse
