Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50039536 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 |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50379653
(CHEMBL2013174 | GS-9451)Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)Oc1cc(nc2c(Cl)c(OCCN3CCOCC3)ccc12)-c1csc(NC(C)C)n1)C(O)=O |r| Show InChI InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description Inhibition of BCRP |
Bioorg Med Chem Lett 22: 2629-34 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.017 BindingDB Entry DOI: 10.7270/Q2ZP473Z |
More data for this Ligand-Target Pair | |
ATP-binding cassette sub-family C member 2
(Homo sapiens (Human)) | BDBM50379653
(CHEMBL2013174 | GS-9451)Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)Oc1cc(nc2c(Cl)c(OCCN3CCOCC3)ccc12)-c1csc(NC(C)C)n1)C(O)=O |r| Show InChI InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description Inhibition of MRP2 |
Bioorg Med Chem Lett 22: 2629-34 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.017 BindingDB Entry DOI: 10.7270/Q2ZP473Z |
More data for this Ligand-Target Pair | |
Multidrug resistance-associated protein 1
(Homo sapiens (Human)) | BDBM50379653
(CHEMBL2013174 | GS-9451)Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)Oc1cc(nc2c(Cl)c(OCCN3CCOCC3)ccc12)-c1csc(NC(C)C)n1)C(O)=O |r| Show InChI InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.49E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description Inhibition of MRP1 |
Bioorg Med Chem Lett 22: 2629-34 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.017 BindingDB Entry DOI: 10.7270/Q2ZP473Z |
More data for this Ligand-Target Pair | |