Found 22 hits with Last Name = 'atkins' and Initial = 'wm' 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 |
|---|
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186225
(3-((3-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCC(=O)NCc2cc(CNC(=O)CCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C40H41Cl4N5O9/c1-5-22(4)39(55)27-7-9-29(37(44)35(27)42)58-20-33(53)47-13-11-31(51)49-18-24-14-23(15-25(16-24)40(45)56)17-48-30(50)10-12-46-32(52)19-57-28-8-6-26(34(41)36(28)43)38(54)21(2)3/h6-9,14-16H,2,4-5,10-13,17-20H2,1,3H3,(H2,45,56)(H,46,52)(H,47,53)(H,48,50)(H,49,51) | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 13.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186230
(3-((4-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C42H45Cl4N5O9/c1-5-24(4)41(57)29-11-13-31(39(46)37(29)44)60-22-35(55)49-15-7-9-33(53)51-20-26-16-25(17-27(18-26)42(47)58)19-50-32(52)8-6-14-48-34(54)21-59-30-12-10-28(36(43)38(30)45)40(56)23(2)3/h10-13,16-18H,2,4-9,14-15,19-22H2,1,3H3,(H2,47,58)(H,48,54)(H,49,55)(H,50,52)(H,51,53) | PDB
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| n/a | n/a | 14.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186229
(3,5-bis((2-(2-(2,3-dichloro-4-(2-methylenebutanoyl...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCC(=O)NCc2cc(CNC(=O)CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C39H39Cl4N5O9/c1-5-20(3)37(53)25-7-9-27(35(42)33(25)40)56-18-31(51)47-16-29(49)45-14-22-11-23(13-24(12-22)39(44)55)15-46-30(50)17-48-32(52)19-57-28-10-8-26(34(41)36(28)43)38(54)21(4)6-2/h7-13H,3-6,14-19H2,1-2H3,(H2,44,55)(H,45,49)(H,46,50)(H,47,51)(H,48,52) | PDB
UniProtKB/SwissProt
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UniChem
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186227
(3-((8-(2-(2,3-dichloro-4-(1-hydroxy-2-methylenebut...)Show SMILES CCC(=C)C(O)c1ccc(OCC(=O)NCCCCCCCC(=O)NCc2cc(CNC(=O)CCCCCCCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C52H67Cl4N5O9/c1-5-33(3)50(66)38-20-22-40(48(55)46(38)53)69-31-44(64)58-24-16-12-8-7-10-14-18-42(62)60-29-35-26-36(28-37(27-35)52(57)68)30-61-43(63)19-15-11-9-13-17-25-59-45(65)32-70-41-23-21-39(47(54)49(41)56)51(67)34(4)6-2/h20-23,26-28,51,67H,3-19,24-25,29-32H2,1-2H3,(H2,57,68)(H,58,64)(H,59,65)(H,60,62)(H,61,63) | PDB
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PC cid
PC sid
UniChem
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| Article
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186228
(3,5-bis((2-(2,3-dichloro-4-(2-methylenebutanoyl)ph...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCc2cc(CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C35H33Cl4N3O7/c1-5-18(3)33(45)23-7-9-25(31(38)29(23)36)48-16-27(43)41-14-20-11-21(13-22(12-20)35(40)47)15-42-28(44)17-49-26-10-8-24(30(37)32(26)39)34(46)19(4)6-2/h7-13H,3-6,14-17H2,1-2H3,(H2,40,47)(H,41,43)(H,42,44) | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 32.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186223
(3-((7-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCCC(=O)NCc2cc(CNC(=O)CCCCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C46H53Cl4N5O9/c1-5-28(4)45(61)33-15-17-35(43(50)41(33)48)64-26-39(59)53-19-11-7-9-13-37(57)55-24-30-20-29(21-31(22-30)46(51)62)23-54-36(56)12-8-6-10-18-52-38(58)25-63-34-16-14-32(40(47)42(34)49)44(60)27(2)3/h14-17,20-22H,2,4-13,18-19,23-26H2,1,3H3,(H2,51,62)(H,52,58)(H,53,59)(H,54,56)(H,55,57) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 39.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186223
(3-((7-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCCC(=O)NCc2cc(CNC(=O)CCCCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C46H53Cl4N5O9/c1-5-28(4)45(61)33-15-17-35(43(50)41(33)48)64-26-39(59)53-19-11-7-9-13-37(57)55-24-30-20-29(21-31(22-30)46(51)62)23-54-36(56)12-8-6-10-18-52-38(58)25-63-34-16-14-32(40(47)42(34)49)44(60)27(2)3/h14-17,20-22H,2,4-13,18-19,23-26H2,1,3H3,(H2,51,62)(H,52,58)(H,53,59)(H,54,56)(H,55,57) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 46.1 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186227
(3-((8-(2-(2,3-dichloro-4-(1-hydroxy-2-methylenebut...)Show SMILES CCC(=C)C(O)c1ccc(OCC(=O)NCCCCCCCC(=O)NCc2cc(CNC(=O)CCCCCCCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C52H67Cl4N5O9/c1-5-33(3)50(66)38-20-22-40(48(55)46(38)53)69-31-44(64)58-24-16-12-8-7-10-14-18-42(62)60-29-35-26-36(28-37(27-35)52(57)68)30-61-43(63)19-15-11-9-13-17-25-59-45(65)32-70-41-23-21-39(47(54)49(41)56)51(67)34(4)6-2/h20-23,26-28,51,67H,3-19,24-25,29-32H2,1-2H3,(H2,57,68)(H,58,64)(H,59,65)(H,60,62)(H,61,63) | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 52.1 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186224
(3-({4-[4-(4-{2-[4-(but-1-en-2-yl)-2,3-dichlorophen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)CCCNC(=O)CCCNC(=O)COc3ccc(C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C58H75Cl4N9O12/c1-5-36(3)41-19-21-43(55(61)53(41)59)82-34-51(78)68-27-9-15-47(74)64-23-7-13-45(72)66-25-11-17-49(76)70-32-38-29-39(31-40(30-38)58(63)81)33-71-50(77)18-12-26-67-46(73)14-8-24-65-48(75)16-10-28-69-52(79)35-83-44-22-20-42(54(60)56(44)62)57(80)37(4)6-2/h19-22,29-31H,3-18,23-28,32-35H2,1-2H3,(H2,63,81)(H,64,74)(H,65,75)(H,66,72)(H,67,73)(H,68,78)(H,69,79)(H,70,76)(H,71,77) | PDB
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 98.9 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186224
(3-({4-[4-(4-{2-[4-(but-1-en-2-yl)-2,3-dichlorophen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)CCCNC(=O)CCCNC(=O)COc3ccc(C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C58H75Cl4N9O12/c1-5-36(3)41-19-21-43(55(61)53(41)59)82-34-51(78)68-27-9-15-47(74)64-23-7-13-45(72)66-25-11-17-49(76)70-32-38-29-39(31-40(30-38)58(63)81)33-71-50(77)18-12-26-67-46(73)14-8-24-65-48(75)16-10-28-69-52(79)35-83-44-22-20-42(54(60)56(44)62)57(80)37(4)6-2/h19-22,29-31H,3-18,23-28,32-35H2,1-2H3,(H2,63,81)(H,64,74)(H,65,75)(H,66,72)(H,67,73)(H,68,78)(H,69,79)(H,70,76)(H,71,77) | PDB
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PC cid
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UniChem
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| Article
PubMed
| n/a | n/a | 142 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186230
(3-((4-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C42H45Cl4N5O9/c1-5-24(4)41(57)29-11-13-31(39(46)37(29)44)60-22-35(55)49-15-7-9-33(53)51-20-26-16-25(17-27(18-26)42(47)58)19-50-32(52)8-6-14-48-34(54)21-59-30-12-10-28(36(43)38(30)45)40(56)23(2)3/h10-13,16-18H,2,4-9,14-15,19-22H2,1,3H3,(H2,47,58)(H,48,54)(H,49,55)(H,50,52)(H,51,53) | PDB
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PC cid
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UniChem
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PubMed
| n/a | n/a | 624 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186229
(3,5-bis((2-(2-(2,3-dichloro-4-(2-methylenebutanoyl...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCC(=O)NCc2cc(CNC(=O)CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C39H39Cl4N5O9/c1-5-20(3)37(53)25-7-9-27(35(42)33(25)40)56-18-31(51)47-16-29(49)45-14-22-11-23(13-24(12-22)39(44)55)15-46-30(50)17-48-32(52)19-57-28-10-8-26(34(41)36(28)43)38(54)21(4)6-2/h7-13H,3-6,14-19H2,1-2H3,(H2,44,55)(H,45,49)(H,46,50)(H,47,51)(H,48,52) | PDB
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UniChem
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| Article
PubMed
| n/a | n/a | 704 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186228
(3,5-bis((2-(2,3-dichloro-4-(2-methylenebutanoyl)ph...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCc2cc(CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C35H33Cl4N3O7/c1-5-18(3)33(45)23-7-9-25(31(38)29(23)36)48-16-27(43)41-14-20-11-21(13-22(12-20)35(40)47)15-42-28(44)17-49-26-10-8-24(30(37)32(26)39)34(46)19(4)6-2/h7-13H,3-6,14-17H2,1-2H3,(H2,40,47)(H,41,43)(H,42,44) | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 992 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186225
(3-((3-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCC(=O)NCc2cc(CNC(=O)CCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C40H41Cl4N5O9/c1-5-22(4)39(55)27-7-9-29(37(44)35(27)42)58-20-33(53)47-13-11-31(51)49-18-24-14-23(15-25(16-24)40(45)56)17-48-30(50)10-12-46-32(52)19-57-28-8-6-26(34(41)36(28)43)38(54)21(2)3/h6-9,14-16H,2,4-5,10-13,17-20H2,1,3H3,(H2,45,56)(H,46,52)(H,47,53)(H,48,50)(H,49,51) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186231
((2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)ac...)Show InChI InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) | PDB
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Article
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| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186231
((2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)ac...)Show InChI InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) | PDB
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| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ATP-dependent translocase ABCB1 bd-vinblastine
(Mus musculus (Mouse)) | BDBM227643
(Vinblastine)Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |c:48| Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 | PDB
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| Article
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| n/a | n/a | 8.80E+3 | n/a | n/a | n/a | n/a | n/a | 22.5 |
University of Washington
| Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v... |
Biochemistry 56: 2506-2517 (2017)
Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase A1
(Homo sapiens (Human)) | BDBM50186226
(3-((4-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cccc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C25H27Cl2N3O5/c1-3-15(2)24(33)18-9-10-19(23(27)22(18)26)35-14-21(32)29-11-5-8-20(31)30-13-16-6-4-7-17(12-16)25(28)34/h4,6-7,9-10,12H,2-3,5,8,11,13-14H2,1H3,(H2,28,34)(H,29,32)(H,30,31) | PDB
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| n/a | n/a | 1.39E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST A1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
Glutathione S-transferase P
(Homo sapiens (Human)) | BDBM50186226
(3-((4-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cccc(c2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C25H27Cl2N3O5/c1-3-15(2)24(33)18-9-10-19(23(27)22(18)26)35-14-21(32)29-11-5-8-20(31)30-13-16-6-4-7-17(12-16)25(28)34/h4,6-7,9-10,12H,2-3,5,8,11,13-14H2,1H3,(H2,28,34)(H,29,32)(H,30,31) | PDB
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| n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Syntrix Biosytems
Curated by ChEMBL
| Assay Description
Inhibition of GST P1-1 |
Bioorg Med Chem Lett 16: 3780-3 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.041
BindingDB Entry DOI: 10.7270/Q28W3CXV |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1 bd-verapamil
(Mus musculus (Mouse)) | BDBM227643
(Vinblastine)Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |c:48| Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 | PDB
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| Article
PubMed
| n/a | n/a | 1.75E+4 | n/a | n/a | n/a | n/a | n/a | 22.5 |
University of Washington
| Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v... |
Biochemistry 56: 2506-2517 (2017)
Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1 bd-verapamil
(Mus musculus (Mouse)) | BDBM81939
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 | PDB
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| n/a | n/a | 1.73E+5 | n/a | n/a | n/a | n/a | n/a | 22.5 |
University of Washington
| Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v... |
Biochemistry 56: 2506-2517 (2017)
Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1 bd-vinblastine
(Mus musculus (Mouse)) | BDBM50001839
(CHEMBL428647 | PACLITAXEL | taxol)Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:4.3,28.30,26.26,10.10,22.23,30.33,wD:23.37,8.45,44.49,46.51,12.12,c:5,(23.85,-5.1,;25.19,-4.32,;25.18,-2.78,;26.52,-5.08,;26.53,-6.61,;23.91,-8.14,;22.57,-8.89,;21.25,-8.11,;22.55,-10.43,;23.89,-11.22,;25.21,-10.45,;25.2,-11.99,;26.54,-11.23,;26.53,-12.77,;25.19,-13.53,;23.87,-12.75,;25.19,-15.05,;23.85,-15.82,;23.84,-17.36,;25.17,-18.14,;26.51,-17.37,;26.52,-15.82,;27.88,-10.47,;29.2,-11.23,;29.96,-12.57,;31.31,-11.81,;30.55,-10.47,;30.55,-8.91,;29.2,-8.13,;30.52,-7.35,;27.88,-8.91,;26.78,-10,;27.87,-7.37,;29.19,-6.59,;28.1,-12.3,;28.1,-13.84,;29.43,-14.62,;26.76,-14.61,;25.23,-8.91,;25.98,-7.57,;26.76,-8.91,;21.21,-11.18,;19.89,-10.4,;19.91,-8.87,;18.55,-11.16,;18.54,-12.7,;17.22,-10.38,;17.24,-8.84,;15.92,-8.06,;14.57,-8.82,;15.93,-6.52,;17.27,-5.78,;17.28,-4.24,;15.95,-3.46,;14.61,-4.23,;14.6,-5.76,;15.89,-11.14,;14.57,-10.36,;13.23,-11.11,;13.21,-12.65,;14.56,-13.43,;15.89,-12.67,)| Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 | PDB
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PubMed
| n/a | n/a | 3.27E+5 | n/a | n/a | n/a | n/a | n/a | 22.5 |
University of Washington
| Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v... |
Biochemistry 56: 2506-2517 (2017)
Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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