Found 332 hits with Last Name = 'carreras' and Initial = 'cw' 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 |
|---|
Promotilin
(Homo sapiens (Human)) | BDBM85389
(CAS_52906-92-0 | Motilin)Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#8])=O |r| Show InChI InChI=1S/C120H188N34O35S/c1-9-64(6)97(152-114(184)86-31-22-53-154(86)117(187)96(63(4)5)151-99(169)70(123)56-66-23-12-10-13-24-66)115(185)150-84(57-67-25-14-11-15-26-67)113(183)153-98(65(7)155)116(186)149-83(58-68-32-34-69(156)35-33-68)101(171)135-60-91(161)136-75(39-45-93(163)164)105(175)147-82(55-62(2)3)111(181)145-77(37-43-88(125)158)106(176)140-73(29-20-51-132-119(128)129)103(173)146-80(48-54-190-8)110(180)142-76(36-42-87(124)157)107(177)144-79(41-47-95(167)168)108(178)139-72(28-17-19-50-122)102(172)143-78(40-46-94(165)166)109(179)141-74(30-21-52-133-120(130)131)104(174)148-85(59-90(127)160)112(182)138-71(27-16-18-49-121)100(170)134-61-92(162)137-81(118(188)189)38-44-89(126)159/h10-15,23-26,32-35,62-65,70-86,96-98,155-156H,9,16-22,27-31,36-61,121-123H2,1-8H3,(H2,124,157)(H2,125,158)(H2,126,159)(H2,127,160)(H,134,170)(H,135,171)(H,136,161)(H,137,162)(H,138,182)(H,139,178)(H,140,176)(H,141,179)(H,142,180)(H,143,172)(H,144,177)(H,145,181)(H,146,173)(H,147,175)(H,148,174)(H,149,186)(H,150,185)(H,151,169)(H,152,184)(H,153,183)(H,163,164)(H,165,166)(H,167,168)(H,188,189)(H4,128,129,132)(H4,130,131,133)/t64-,65+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-,98-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kosan Biosciences, Inc.
Curated by PDSP Ki Database
| |
Anal Biochem 300: 146-51 (2002)
Article DOI: 10.1006/abio.2001.5466
BindingDB Entry DOI: 10.7270/Q2NK3CM4 |
More data for this
Ligand-Target Pair | |
Promotilin
(Homo sapiens (Human)) | BDBM85846
(CAS_33396-29-1 | EM523 | Erythromycin A 6,9-enolet...)Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O |r,wU:36.38,25.25,47.52,6.6,43.46,45.48,12.13,30.34,10.9,16.16,27.28,wD:8.8,23.24,47.51,31.33,21.22,12.12,2.1,18.18,c:42,(-6.58,-.4,;-6.58,1.13,;-5.23,1.91,;-3.9,1.13,;-3.9,-.4,;-5.23,-1.2,;-2.57,-1.2,;-2.57,-2.73,;-1.22,-.4,;.11,-1.2,;.11,-2.73,;1.44,-3.5,;1.44,-5.03,;2.99,-5.03,;2.19,-6.39,;3.75,-6.39,;.11,-5.81,;.11,-7.36,;-1.22,-5.03,;-2.57,-5.81,;-1.22,-3.5,;-1.22,1.13,;-2.57,1.91,;.11,1.91,;1.44,1.13,;2.77,1.91,;4.1,1.13,;5.45,1.91,;6.78,1.13,;5.45,3.44,;4.1,4.21,;2.77,3.44,;1.44,4.21,;4.1,5.76,;2.77,6.52,;5.45,6.52,;.11,3.44,;1.64,3.44,;.44,4.9,;-.44,6.16,;.55,7.36,;-2.33,6.72,;-1.88,4.46,;-3.9,5.76,;-5.23,6.52,;-3.9,4.21,;-2.57,3.44,;-5.23,3.44,;-6.78,3.44,;-6.01,4.79,)| Show InChI InChI=1S/C37H65NO12/c1-14-25-37(10,43)30(40)20(4)28-18(2)16-36(9,50-28)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-35(8,44-13)31(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 | PDB
Reactome pathway
KEGG
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| Purchase
MCE
PC cid
PC sid
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| Article
PubMed
| 19.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kosan Biosciences, Inc.
Curated by PDSP Ki Database
| |
Anal Biochem 300: 146-51 (2002)
Article DOI: 10.1006/abio.2001.5466
BindingDB Entry DOI: 10.7270/Q2NK3CM4 |
More data for this
Ligand-Target Pair | |
Promotilin
(Homo sapiens (Human)) | BDBM85846
(CAS_33396-29-1 | EM523 | Erythromycin A 6,9-enolet...)Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O |r,wU:36.38,25.25,47.52,6.6,43.46,45.48,12.13,30.34,10.9,16.16,27.28,wD:8.8,23.24,47.51,31.33,21.22,12.12,2.1,18.18,c:42,(-6.58,-.4,;-6.58,1.13,;-5.23,1.91,;-3.9,1.13,;-3.9,-.4,;-5.23,-1.2,;-2.57,-1.2,;-2.57,-2.73,;-1.22,-.4,;.11,-1.2,;.11,-2.73,;1.44,-3.5,;1.44,-5.03,;2.99,-5.03,;2.19,-6.39,;3.75,-6.39,;.11,-5.81,;.11,-7.36,;-1.22,-5.03,;-2.57,-5.81,;-1.22,-3.5,;-1.22,1.13,;-2.57,1.91,;.11,1.91,;1.44,1.13,;2.77,1.91,;4.1,1.13,;5.45,1.91,;6.78,1.13,;5.45,3.44,;4.1,4.21,;2.77,3.44,;1.44,4.21,;4.1,5.76,;2.77,6.52,;5.45,6.52,;.11,3.44,;1.64,3.44,;.44,4.9,;-.44,6.16,;.55,7.36,;-2.33,6.72,;-1.88,4.46,;-3.9,5.76,;-5.23,6.52,;-3.9,4.21,;-2.57,3.44,;-5.23,3.44,;-6.78,3.44,;-6.01,4.79,)| Show InChI InChI=1S/C37H65NO12/c1-14-25-37(10,43)30(40)20(4)28-18(2)16-36(9,50-28)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-35(8,44-13)31(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 | PDB
Reactome pathway
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PC cid
PC sid
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| Article
PubMed
| 47.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kosan Biosciences, Inc.
Curated by PDSP Ki Database
| |
Anal Biochem 300: 146-51 (2002)
Article DOI: 10.1006/abio.2001.5466
BindingDB Entry DOI: 10.7270/Q2NK3CM4 |
More data for this
Ligand-Target Pair | |
Promotilin
(Homo sapiens (Human)) | BDBM50127141
((3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2R,3S,4R,...)Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r| Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20+,21+,22-,23+,24-,25-,26+,28+,29+,30-,31+,32-,34-,35-,36-,37-/m1/s1 | PDB
Reactome pathway
KEGG
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CHEMBL
MMDB
PC cid
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| Article
PubMed
| 1.29E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kosan Biosciences, Inc.
Curated by PDSP Ki Database
| |
Anal Biochem 300: 146-51 (2002)
Article DOI: 10.1006/abio.2001.5466
BindingDB Entry DOI: 10.7270/Q2NK3CM4 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM381823
(CVD-0019453 | US10272079, Compound 002 | US1027207...)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 | PDB
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UniChem
| Article
PubMed
| n/a | n/a | 0.501 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601173
(CHEMBL5176968)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601180
(CHEMBL5170002)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM381826
(US10272079, Compound 003)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)Nc2ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)cc2)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66)/t45-,46-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601178
(CHEMBL5202545)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381826
(US10272079, Compound 003)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)Nc2ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)cc2)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66)/t45-,46-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426615
(N,N′-(10,17-dioxo-3,6,21,24-tetraoxa-9,11,16...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64) | PDB
UniProtKB/SwissProt
GoogleScholar
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| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601172
(CHEMBL5183104)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50249943
(11-O-(Hydrzinocarbonyl)-17-[2-(dimethylamino)ethyl...)Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1OC(O)=NN)cc(O)c2N=CCN(C)C |r,w:17.16,14.14,36.37,42.43,t:28| Show InChI InChI=1S/C33H50N6O9/c1-18-14-22-27(36-12-13-39(5)6)24(40)17-23(28(22)41)37-31(42)19(2)10-9-11-25(45-7)29(47-32(34)43)20(3)16-21(4)30(26(15-18)46-8)48-33(44)38-35/h9-12,16-18,21,25-26,29-30,40-41H,13-15,35H2,1-8H3,(H2,34,43)(H,37,42)(H,38,44)/b11-9?,19-10?,20-16+,36-12?/t18-,21+,25+,26+,29+,30-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Kosan Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant HSP90 |
J Med Chem 52: 3265-73 (2009)
Article DOI: 10.1021/jm900098v
BindingDB Entry DOI: 10.7270/Q2V40W5R |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601178
(CHEMBL5202545)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426616
(N,N′-(2,2′-(2,2′-(2,2′-(1,...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)Nc2ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(c3)C3CN(C)Cc4c(Cl)cc(Cl)cc34)cc2)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66) | PDB
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| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601181
(CHEMBL5170188)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601179
(CHEMBL5202068)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601180
(CHEMBL5170002)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50299505
(3 9-dihydro-N-desmethyl-N-isopropylerythromycin A ...)Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C(C)C)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |r| Show InChI InChI=1S/C39H73NO13/c1-15-27-39(12,47)32(43)22(6)29(41)20(4)17-37(10,46)34(53-36-30(42)26(16-21(5)49-36)40(13)19(2)3)23(7)31(24(8)35(45)51-27)52-28-18-38(11,48-14)33(44)25(9)50-28/h19-34,36,41-44,46-47H,15-18H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1 | PDB
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Reactome pathway
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Kosan Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in HEK cells |
J Med Chem 52: 6851-9 (2009)
Article DOI: 10.1021/jm901107f
BindingDB Entry DOI: 10.7270/Q21C1XT1 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601179
(CHEMBL5202068)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601181
(CHEMBL5170188)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426507
(N1,N4-bis(2-(2-(2-(2-(4-(6,8-dichloro-2-methyl-1,2...)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)39-7-11-45(12-8-39)79(69,70)63-17-21-75-25-29-77-27-23-73-19-15-61-55(67)41-3-5-42(6-4-41)56(68)62-16-20-74-24-28-78-30-26-76-22-18-64-80(71,72)46-13-9-40(10-14-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-14,31-34,49-50,63-64H,15-30,35-38H2,1-2H3,(H,61,67)(H,62,68) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381823
(CVD-0019453 | US10272079, Compound 002 | US1027207...)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601167
(CHEMBL5200502)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM381824
(US10272079, Compound 001)Show SMILES CN1C[C@@H](c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C22H26Cl2N2O6/c1-26-8-15(14-6-12(23)7-17(24)16(14)9-26)11-3-2-4-13(5-11)25-22(32)21(31)20(30)19(29)18(28)10-27/h2-7,15,18-21,27-31H,8-10H2,1H3,(H,25,32)/t15-,18+,19+,20-,21+/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426610
(N1,N4-bis(2-(2-(2-(2-(3-(6,8-dichloro-2-methyl-1,2...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)41-5-3-7-45(29-41)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-55(67)39-9-11-40(12-10-39)56(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)46-8-4-6-42(30-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-12,29-34,49-50,63-64H,13-28,35-38H2,1-2H3,(H,61,67)(H,62,68) | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426607
(N,N′-(13,20-dioxo-3,6,9,24,27,30-hexaoxa-12,...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C54H74Cl4N8O12S2/c1-65-35-47(45-31-41(55)33-51(57)49(45)37-65)39-7-5-9-43(29-39)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-53(67)59-11-3-4-12-60-54(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)44-10-6-8-40(30-44)48-36-66(2)38-50-46(48)32-42(56)34-52(50)58/h5-10,29-34,47-48,63-64H,3-4,11-28,35-38H2,1-2H3,(H2,59,61,67)(H2,60,62,68) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601177
(CHEMBL3906248)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50344942
(CHEMBL532 | E-MYCIN E | ERYTHROMYCIN | ERYTHROMYCI...)Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r| Show InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 | PDB
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Kosan Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in HEK cells |
J Med Chem 52: 6851-9 (2009)
Article DOI: 10.1021/jm901107f
BindingDB Entry DOI: 10.7270/Q21C1XT1 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601176
(CHEMBL3971033)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM426607
(N,N′-(13,20-dioxo-3,6,9,24,27,30-hexaoxa-12,...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C54H74Cl4N8O12S2/c1-65-35-47(45-31-41(55)33-51(57)49(45)37-65)39-7-5-9-43(29-39)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-53(67)59-11-3-4-12-60-54(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)44-10-6-8-40(30-44)48-36-66(2)38-50-46(48)32-42(56)34-52(50)58/h5-10,29-34,47-48,63-64H,3-4,11-28,35-38H2,1-2H3,(H2,59,61,67)(H2,60,62,68) | PDB
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM426507
(N1,N4-bis(2-(2-(2-(2-(4-(6,8-dichloro-2-methyl-1,2...)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)39-7-11-45(12-8-39)79(69,70)63-17-21-75-25-29-77-27-23-73-19-15-61-55(67)41-3-5-42(6-4-41)56(68)62-16-20-74-24-28-78-30-26-76-22-18-64-80(71,72)46-13-9-40(10-14-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-14,31-34,49-50,63-64H,15-30,35-38H2,1-2H3,(H,61,67)(H,62,68) | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601177
(CHEMBL3906248)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381824
(US10272079, Compound 001)Show SMILES CN1C[C@@H](c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C22H26Cl2N2O6/c1-26-8-15(14-6-12(23)7-17(24)16(14)9-26)11-3-2-4-13(5-11)25-22(32)21(31)20(30)19(29)18(28)10-27/h2-7,15,18-21,27-31H,8-10H2,1H3,(H,25,32)/t15-,18+,19+,20-,21+/m0/s1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601165
(CHEMBL3950244)Show SMILES CN1CC(c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601163
(CHEMBL3932557)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCCS(O)(=O)=O)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601165
(CHEMBL3950244)Show SMILES CN1CC(c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM426610
(N1,N4-bis(2-(2-(2-(2-(3-(6,8-dichloro-2-methyl-1,2...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)41-5-3-7-45(29-41)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-55(67)39-9-11-40(12-10-39)56(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)46-8-4-6-42(30-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-12,29-34,49-50,63-64H,13-28,35-38H2,1-2H3,(H,61,67)(H,62,68) | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601171
(CHEMBL5189049)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601164
(CHEMBL5209058)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCCP(O)(O)=O)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601168
(CHEMBL5207418)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM426583
(N,N′-(13-oxo-3,6,9,17,20,23-hexaoxa-12,14-di...)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C49H64Cl4N6O11S2/c1-58-31-43(41-27-37(50)29-47(52)45(41)33-58)35-3-7-39(8-4-35)71(61,62)56-13-17-67-21-25-69-23-19-65-15-11-54-49(60)55-12-16-66-20-24-70-26-22-68-18-14-57-72(63,64)40-9-5-36(6-10-40)44-32-59(2)34-46-42(44)28-38(51)30-48(46)53/h3-10,27-30,43-44,56-57H,11-26,31-34H2,1-2H3,(H2,54,55,60) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601176
(CHEMBL3971033)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426583
(N,N′-(13-oxo-3,6,9,17,20,23-hexaoxa-12,14-di...)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C49H64Cl4N6O11S2/c1-58-31-43(41-27-37(50)29-47(52)45(41)33-58)35-3-7-39(8-4-35)71(61,62)56-13-17-67-21-25-69-23-19-65-15-11-54-49(60)55-12-16-66-20-24-70-26-22-68-18-14-57-72(63,64)40-9-5-36(6-10-40)44-32-59(2)34-46-42(44)28-38(51)30-48(46)53/h3-10,27-30,43-44,56-57H,11-26,31-34H2,1-2H3,(H2,54,55,60) | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601167
(CHEMBL5200502)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601172
(CHEMBL5183104)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Homo sapiens (Human)) | BDBM50601162
(CHEMBL5190823)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCC(O)=O)c2cc(Cl)cc(Cl)c2C1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426533
(N,N′-(13-oxo-3,6,9,17,20,23-hexaoxa-12,14-di...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C49H64Cl4N6O11S2/c1-58-31-43(41-27-37(50)29-47(52)45(41)33-58)35-5-3-7-39(25-35)71(61,62)56-11-15-67-19-23-69-21-17-65-13-9-54-49(60)55-10-14-66-18-22-70-24-20-68-16-12-57-72(63,64)40-8-4-6-36(26-40)44-32-59(2)34-46-42(44)28-38(51)30-48(46)53/h3-8,25-30,43-44,56-57H,9-24,31-34H2,1-2H3,(H2,54,55,60) | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601162
(CHEMBL5190823)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCC(O)=O)c2cc(Cl)cc(Cl)c2C1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601168
(CHEMBL5207418)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
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