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Compile Data Set for Download or QSAR

Found 275 hits with Last Name = 'keech' and Initial = 'e'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Interleukin-8


(Homo sapiens (Human))
BDBM50291126
PNG
(CHEMBL265735 | CHEMBL3856136 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C114H147N23O36S2/c1-58(2)44-73(124-107(166)81(52-92(148)149)133-110(169)83(54-94(152)153)131-102(161)75(46-62-20-11-8-12-21-62)126-109(168)82(53-93(150)151)132-104(163)77(48-66-56-117-69-23-14-13-22-68(66)69)128-100(159)71(37-42-174-5)120-60(4)139)101(160)129-78(49-88(115)141)105(164)125-74(45-61-18-9-7-10-19-61)98(157)118-55-64-27-31-65(32-28-64)97(156)122-72(38-43-175-6)112(171)137-41-17-26-87(137)114(173)136-40-16-25-86(136)111(170)119-59(3)96(155)123-79(50-90(144)145)106(165)121-70(35-36-89(142)143)99(158)130-80(51-91(146)147)108(167)127-76(47-63-29-33-67(140)34-30-63)103(162)134-84(57-138)113(172)135-39-15-24-85(135)95(116)154/h7-14,18-23,27-34,56,58-59,70-87,117,138,140H,15-17,24-26,35-55,57H2,1-6H3,(H2,115,141)(H2,116,154)(H,118,157)(H,119,170)(H,120,139)(H,121,165)(H,122,156)(H,123,155)(H,124,166)(H,125,164)(H,126,168)(H,127,167)(H,128,159)(H,129,160)(H,130,158)(H,131,161)(H,132,163)(H,133,169)(H,134,162)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/t59-,70+,71-,72-,73-,74-,75-,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
2.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291119
PNG
(CHEMBL267510 | CHEMBL3856125 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCCCCCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C95H129N19O32S2/c1-50(81(132)103-65(44-76(123)124)88(139)102-58(30-31-74(119)120)83(134)108-66(45-77(125)126)89(140)105-62(41-53-26-28-55(117)29-27-53)86(137)111-69(49-115)94(145)112-35-15-22-70(112)80(96)131)99-92(143)71-23-16-36-113(71)95(146)72-24-17-37-114(72)93(144)60(33-39-148-4)101-73(118)25-11-6-5-7-14-34-97-82(133)64(43-75(121)122)107-91(142)68(47-79(129)130)109-85(136)61(40-52-18-9-8-10-19-52)104-90(141)67(46-78(127)128)110-87(138)63(42-54-48-98-57-21-13-12-20-56(54)57)106-84(135)59(32-38-147-3)100-51(2)116/h8-10,12-13,18-21,26-29,48,50,58-72,98,115,117H,5-7,11,14-17,22-25,30-47,49H2,1-4H3,(H2,96,131)(H,97,133)(H,99,143)(H,100,116)(H,101,118)(H,102,139)(H,103,132)(H,104,141)(H,105,140)(H,106,135)(H,107,142)(H,108,134)(H,109,136)(H,110,138)(H,111,137)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)/t50-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
4.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291124
PNG
(CHEMBL3856133 | CHEMBL411572 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C114H147N23O36S2/c1-58(2)43-73(124-107(166)81(52-92(148)149)133-110(169)83(54-94(152)153)131-102(161)75(46-62-21-11-8-12-22-62)126-109(168)82(53-93(150)151)132-104(163)77(48-66-56-117-69-26-14-13-25-68(66)69)128-100(159)71(36-41-174-5)120-60(4)139)101(160)129-78(49-88(115)141)105(164)125-74(45-61-19-9-7-10-20-61)98(157)118-55-64-23-15-24-65(44-64)97(156)122-72(37-42-175-6)112(171)137-40-18-29-87(137)114(173)136-39-17-28-86(136)111(170)119-59(3)96(155)123-79(50-90(144)145)106(165)121-70(34-35-89(142)143)99(158)130-80(51-91(146)147)108(167)127-76(47-63-30-32-67(140)33-31-63)103(162)134-84(57-138)113(172)135-38-16-27-85(135)95(116)154/h7-15,19-26,30-33,44,56,58-59,70-87,117,138,140H,16-18,27-29,34-43,45-55,57H2,1-6H3,(H2,115,141)(H2,116,154)(H,118,157)(H,119,170)(H,120,139)(H,121,165)(H,122,156)(H,123,155)(H,124,166)(H,125,164)(H,126,168)(H,127,167)(H,128,159)(H,129,160)(H,130,158)(H,131,161)(H,132,163)(H,133,169)(H,134,162)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/t59-,70+,71-,72-,73-,74-,75-,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
4.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291118
PNG
(CHEMBL3856131 | CHEMBL438589 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C98H135N19O32S2/c1-53(84(135)106-68(47-79(126)127)91(142)105-61(33-34-77(122)123)86(137)111-69(48-80(128)129)92(143)108-65(44-56-29-31-58(120)32-30-56)89(140)114-72(52-118)97(148)115-38-18-25-73(115)83(99)134)102-95(146)74-26-19-39-116(74)98(149)75-27-20-40-117(75)96(147)63(36-42-151-4)104-76(121)28-14-9-7-5-6-8-10-17-37-100-85(136)67(46-78(124)125)110-94(145)71(50-82(132)133)112-88(139)64(43-55-21-12-11-13-22-55)107-93(144)70(49-81(130)131)113-90(141)66(45-57-51-101-60-24-16-15-23-59(57)60)109-87(138)62(35-41-150-3)103-54(2)119/h11-13,15-16,21-24,29-32,51,53,61-75,101,118,120H,5-10,14,17-20,25-28,33-50,52H2,1-4H3,(H2,99,134)(H,100,136)(H,102,146)(H,103,119)(H,104,121)(H,105,142)(H,106,135)(H,107,144)(H,108,143)(H,109,138)(H,110,145)(H,111,137)(H,112,139)(H,113,141)(H,114,140)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t53-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291131
PNG
(CHEMBL3856127 | CHEMBL413247 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCCCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C93H125N19O32S2/c1-48(79(130)101-63(42-74(121)122)86(137)100-56(28-29-72(117)118)81(132)106-64(43-75(123)124)87(138)103-60(39-51-24-26-53(115)27-25-51)84(135)109-67(47-113)92(143)110-33-13-20-68(110)78(94)129)97-90(141)69-21-14-34-111(69)93(144)70-22-15-35-112(70)91(142)58(31-37-146-4)99-71(116)23-9-6-12-32-95-80(131)62(41-73(119)120)105-89(140)66(45-77(127)128)107-83(134)59(38-50-16-7-5-8-17-50)102-88(139)65(44-76(125)126)108-85(136)61(40-52-46-96-55-19-11-10-18-54(52)55)104-82(133)57(30-36-145-3)98-49(2)114/h5,7-8,10-11,16-19,24-27,46,48,56-70,96,113,115H,6,9,12-15,20-23,28-45,47H2,1-4H3,(H2,94,129)(H,95,131)(H,97,141)(H,98,114)(H,99,116)(H,100,137)(H,101,130)(H,102,139)(H,103,138)(H,104,133)(H,105,140)(H,106,132)(H,107,134)(H,108,136)(H,109,135)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)/t48-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
7.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291125
PNG
(CHEMBL3856135 | CHEMBL411548 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C114H147N23O36S2/c1-58(2)44-73(124-107(166)81(52-92(148)149)133-110(169)83(54-94(152)153)131-102(161)75(46-62-22-11-8-12-23-62)126-109(168)82(53-93(150)151)132-104(163)77(48-65-56-117-69-27-16-15-25-67(65)69)128-100(159)71(37-42-174-5)120-60(4)139)101(160)129-78(49-88(115)141)105(164)125-74(45-61-20-9-7-10-21-61)98(157)118-55-64-24-13-14-26-68(64)97(156)122-72(38-43-175-6)112(171)137-41-19-30-87(137)114(173)136-40-18-29-86(136)111(170)119-59(3)96(155)123-79(50-90(144)145)106(165)121-70(35-36-89(142)143)99(158)130-80(51-91(146)147)108(167)127-76(47-63-31-33-66(140)34-32-63)103(162)134-84(57-138)113(172)135-39-17-28-85(135)95(116)154/h7-16,20-27,31-34,56,58-59,70-87,117,138,140H,17-19,28-30,35-55,57H2,1-6H3,(H2,115,141)(H2,116,154)(H,118,157)(H,119,170)(H,120,139)(H,121,165)(H,122,156)(H,123,155)(H,124,166)(H,125,164)(H,126,168)(H,127,167)(H,128,159)(H,129,160)(H,130,158)(H,131,161)(H,132,163)(H,133,169)(H,134,162)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/t59-,70+,71-,72-,73-,74-,75-,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
9.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291120
PNG
(CHEMBL3856128 | CHEMBL410171 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C112H151N23O36S2/c1-57(2)44-71(122-105(164)79(52-91(147)148)131-108(167)81(54-93(151)152)129-100(159)73(46-62-23-12-9-13-24-62)124-107(166)80(53-92(149)150)130-102(161)75(48-64-55-115-67-26-15-14-25-66(64)67)126-97(156)69(37-42-172-6)118-60(5)137)99(158)127-76(49-86(113)139)103(162)123-72(45-61-21-10-8-11-22-61)98(157)116-58(3)20-16-30-87(140)119-70(38-43-173-7)110(169)135-41-19-29-85(135)112(171)134-40-18-28-84(134)109(168)117-59(4)95(154)121-77(50-89(143)144)104(163)120-68(35-36-88(141)142)96(155)128-78(51-90(145)146)106(165)125-74(47-63-31-33-65(138)34-32-63)101(160)132-82(56-136)111(170)133-39-17-27-83(133)94(114)153/h8-15,21-26,31-34,55,57-59,68-85,115,136,138H,16-20,27-30,35-54,56H2,1-7H3,(H2,113,139)(H2,114,153)(H,116,157)(H,117,168)(H,118,137)(H,119,140)(H,120,163)(H,121,154)(H,122,164)(H,123,162)(H,124,166)(H,125,165)(H,126,156)(H,127,158)(H,128,155)(H,129,159)(H,130,161)(H,131,167)(H,132,160)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t58-,59-,68+,69-,70+,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-,82+,83+,84+,85+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291122
PNG
(CHEMBL3856126 | CHEMBL428324 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C99H137N19O32S2/c1-54(85(136)107-69(48-80(127)128)92(143)106-62(34-35-78(123)124)87(138)112-70(49-81(129)130)93(144)109-66(45-57-30-32-59(121)33-31-57)90(141)115-73(53-119)98(149)116-39-19-26-74(116)84(100)135)103-96(147)75-27-20-40-117(75)99(150)76-28-21-41-118(76)97(148)64(37-43-152-4)105-77(122)29-15-10-8-6-5-7-9-11-18-38-101-86(137)68(47-79(125)126)111-95(146)72(51-83(133)134)113-89(140)65(44-56-22-13-12-14-23-56)108-94(145)71(50-82(131)132)114-91(142)67(46-58-52-102-61-25-17-16-24-60(58)61)110-88(139)63(36-42-151-3)104-55(2)120/h12-14,16-17,22-25,30-33,52,54,62-76,102,119,121H,5-11,15,18-21,26-29,34-51,53H2,1-4H3,(H2,100,135)(H,101,137)(H,103,147)(H,104,120)(H,105,122)(H,106,143)(H,107,136)(H,108,145)(H,109,144)(H,110,139)(H,111,146)(H,112,138)(H,113,140)(H,114,142)(H,115,141)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t54-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50213962
PNG
(CHEMBL410765)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291128
PNG
(CHEMBL267749 | CHEMBL3856129 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C111H149N23O36S2/c1-57(2)44-70(121-104(163)78(52-90(146)147)130-107(166)80(54-92(150)151)128-99(158)72(46-61-22-11-8-12-23-61)123-106(165)79(53-91(148)149)129-101(160)74(48-63-55-115-66-25-14-13-24-65(63)66)125-97(156)68(36-42-171-5)117-59(4)136)98(157)126-75(49-85(112)138)102(161)122-71(45-60-20-9-7-10-21-60)95(154)114-38-16-15-29-86(139)118-69(37-43-172-6)109(168)134-41-19-28-84(134)111(170)133-40-18-27-83(133)108(167)116-58(3)94(153)120-76(50-88(142)143)103(162)119-67(34-35-87(140)141)96(155)127-77(51-89(144)145)105(164)124-73(47-62-30-32-64(137)33-31-62)100(159)131-81(56-135)110(169)132-39-17-26-82(132)93(113)152/h7-14,20-25,30-33,55,57-58,67-84,115,135,137H,15-19,26-29,34-54,56H2,1-6H3,(H2,112,138)(H2,113,152)(H,114,154)(H,116,167)(H,117,136)(H,118,139)(H,119,162)(H,120,153)(H,121,163)(H,122,161)(H,123,165)(H,124,164)(H,125,156)(H,126,157)(H,127,155)(H,128,158)(H,129,160)(H,130,166)(H,131,159)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t58-,67+,68-,69+,70-,71-,72-,73+,74-,75-,76+,77+,78-,79-,80-,81+,82+,83+,84+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291130
PNG
(CHEMBL3856130 | CHEMBL405300 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C91H121N19O32S2/c1-46(77(128)99-61(40-72(119)120)84(135)98-54(26-27-70(115)116)79(130)104-62(41-73(121)122)85(136)101-58(37-49-22-24-51(113)25-23-49)82(133)107-65(45-111)90(141)108-31-11-18-66(108)76(92)127)95-88(139)67-19-12-32-109(67)91(142)68-20-13-33-110(68)89(140)56(29-35-144-4)97-69(114)21-10-30-93-78(129)60(39-71(117)118)103-87(138)64(43-75(125)126)105-81(132)57(36-48-14-6-5-7-15-48)100-86(137)63(42-74(123)124)106-83(134)59(38-50-44-94-53-17-9-8-16-52(50)53)102-80(131)55(28-34-143-3)96-47(2)112/h5-9,14-17,22-25,44,46,54-68,94,111,113H,10-13,18-21,26-43,45H2,1-4H3,(H2,92,127)(H,93,129)(H,95,139)(H,96,112)(H,97,114)(H,98,135)(H,99,128)(H,100,137)(H,101,136)(H,102,131)(H,103,138)(H,104,130)(H,105,132)(H,106,134)(H,107,133)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t46-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291123
PNG
(CHEMBL3856132 | CHEMBL410211 | Interleukin-8 inhib...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C89H117N19O32S2/c1-44(75(126)97-59(37-70(117)118)82(133)96-52(24-25-68(113)114)77(128)102-60(38-71(119)120)83(134)99-56(34-47-20-22-49(111)23-21-47)80(131)105-63(43-109)88(139)106-28-10-17-64(106)74(90)125)93-86(137)65-18-11-29-107(65)89(140)66-19-12-30-108(66)87(138)54(27-32-142-4)95-67(112)42-92-76(127)58(36-69(115)116)101-85(136)62(40-73(123)124)103-79(130)55(33-46-13-6-5-7-14-46)98-84(135)61(39-72(121)122)104-81(132)57(35-48-41-91-51-16-9-8-15-50(48)51)100-78(129)53(26-31-141-3)94-45(2)110/h5-9,13-16,20-23,41,44,52-66,91,109,111H,10-12,17-19,24-40,42-43H2,1-4H3,(H2,90,125)(H,92,127)(H,93,137)(H,94,110)(H,95,112)(H,96,133)(H,97,126)(H,98,135)(H,99,134)(H,100,129)(H,101,136)(H,102,128)(H,103,130)(H,104,132)(H,105,131)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/t44-,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
3.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291121
PNG
(CHEMBL2370828 | CHEMBL3856124 | Interleukin-8 inhi...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C110H147N23O37S/c1-55(2)42-68(119-102(162)76(50-88(146)147)128-105(165)78(52-90(150)151)126-97(157)69(43-59-20-9-7-10-21-59)120-104(164)77(51-89(148)149)127-99(159)72(46-62-53-114-65-25-14-13-24-64(62)65)123-95(155)67(36-41-171-6)116-58(5)136)96(156)124-73(47-83(111)138)100(160)122-71(44-60-22-11-8-12-23-60)106(166)130-91(57(4)135)108(168)113-37-16-15-29-84(139)131-38-19-28-82(131)110(170)133-40-18-27-81(133)107(167)115-56(3)93(153)118-74(48-86(142)143)101(161)117-66(34-35-85(140)141)94(154)125-75(49-87(144)145)103(163)121-70(45-61-30-32-63(137)33-31-61)98(158)129-79(54-134)109(169)132-39-17-26-80(132)92(112)152/h7-14,20-25,30-33,53,55-57,66-82,91,114,134-135,137H,15-19,26-29,34-52,54H2,1-6H3,(H2,111,138)(H2,112,152)(H,113,168)(H,115,167)(H,116,136)(H,117,161)(H,118,153)(H,119,162)(H,120,164)(H,121,163)(H,122,160)(H,123,155)(H,124,156)(H,125,154)(H,126,157)(H,127,159)(H,128,165)(H,129,158)(H,130,166)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t56-,57+,66+,67-,68-,69-,70+,71-,72-,73-,74+,75+,76-,77-,78-,79+,80+,81+,82+,91-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1.06E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM50291129
PNG
(CHEMBL2370827 | CHEMBL3856134 | Interleukin-8 inhi...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C111H149N23O37S/c1-55(2)42-69(120-102(162)77(50-88(146)147)129-105(165)79(52-90(150)151)127-97(157)70(43-60-21-10-8-11-22-60)121-104(164)78(51-89(148)149)128-99(159)73(46-63-53-115-66-26-15-14-25-65(63)66)124-95(155)68(36-41-172-7)117-59(6)137)96(156)125-74(47-84(112)139)100(160)123-72(44-61-23-12-9-13-24-61)106(166)131-91(58(5)136)108(168)114-37-16-20-56(3)109(169)134-40-19-29-83(134)111(171)133-39-18-28-82(133)107(167)116-57(4)93(153)119-75(48-86(142)143)101(161)118-67(34-35-85(140)141)94(154)126-76(49-87(144)145)103(163)122-71(45-62-30-32-64(138)33-31-62)98(158)130-80(54-135)110(170)132-38-17-27-81(132)92(113)152/h8-15,21-26,30-33,53,55-58,67-83,91,115,135-136,138H,16-20,27-29,34-52,54H2,1-7H3,(H2,112,139)(H2,113,152)(H,114,168)(H,116,167)(H,117,137)(H,118,161)(H,119,153)(H,120,162)(H,121,164)(H,122,163)(H,123,160)(H,124,155)(H,125,156)(H,126,154)(H,127,157)(H,128,159)(H,129,165)(H,130,158)(H,131,166)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t56-,57+,58-,67-,68+,69+,70+,71-,72+,73+,74+,75-,76-,77+,78+,79+,80-,81-,82-,83-,91+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
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3.83E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Interleukin-8 (IL-8)


Bioorg Med Chem Lett 7: 429-432 (1997)


Article DOI: 10.1016/S0960-894X(97)00036-X
BindingDB Entry DOI: 10.7270/Q2NK3F2S
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101068
PNG
(4-Chloro-10,10-dioxo-9,10-dihydro-10lambda*6*-thio...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O7S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(37-24)10-28-23(33)18-13-6-3-4-9-17(13)38(35,36)21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101051
PNG
(4,5-Dichloro-9H-xanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(Cl)c4Oc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H22Cl2FN3O6/c1-2-11-10-31(25(35)30-22(11)33)24-18(28)19(32)16(36-24)9-29-23(34)17-12-5-3-7-14(26)20(12)37-21-13(17)6-4-8-15(21)27/h3-8,10,16-19,24,32H,2,9H2,1H3,(H,29,34)(H,30,33,35)/t16-,18+,19-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101045
PNG
(9H-Xanthene-9-carboxylic acid [(2R,3R,4S,5R)-5-(5-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O6/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)18(35-24)11-27-23(32)19-14-7-3-5-9-16(14)34-17-10-6-4-8-15(17)19/h3-10,12,18-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t18-,20+,21-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101050
PNG
(10,10-Dioxo-9,10-dihydro-10lambda*6*-thioxanthene-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O7S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(36-24)11-27-23(32)19-14-7-3-5-9-17(14)37(34,35)18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101069
PNG
(10,10-Bis-trifluoromethyl-9,10-dihydro-anthracene-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(c4ccccc34)(C(F)(F)F)C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H24F7N3O5/c1-2-13-12-38(25(42)37-22(13)40)24-20(29)21(39)18(43-24)11-36-23(41)19-14-7-3-5-9-16(14)26(27(30,31)32,28(33,34)35)17-10-6-4-8-15(17)19/h3-10,12,18-21,24,39H,2,11H2,1H3,(H,36,41)(H,37,40,42)/t18-,20+,21-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101053
PNG
(9H-Xanthene-9-carboxylic acid [(2R,3S,5R)-5-(5-eth...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Oc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O6/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)20(34-21)12-26-24(31)22-15-7-3-5-9-18(15)33-19-10-6-4-8-16(19)22/h3-10,13,17,20-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,20+,21+/m0/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101071
PNG
(10,10-Dioxo-9,10-dihydro-10lambda*6*-thioxanthene-...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O7S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(35-21)12-26-24(31)22-15-7-3-5-9-19(15)36(33,34)20-10-6-4-8-16(20)22/h3-10,13,17-18,21-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,18+,21+/m0/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101060
PNG
(4-Trifluoromethyl-9H-xanthene-9-carboxylic acid [(...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H23F4N3O6/c1-2-12-11-33(25(37)32-22(12)35)24-19(27)20(34)17(39-24)10-31-23(36)18-13-6-3-4-9-16(13)38-21-14(18)7-5-8-15(21)26(28,29)30/h3-9,11,17-20,24,34H,2,10H2,1H3,(H,31,36)(H,32,35,37)/t17-,18?,19+,20-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101048
PNG
(4-Chloro-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O6/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)17(36-24)10-28-23(33)18-13-6-3-4-9-16(13)35-21-14(18)7-5-8-15(21)26/h3-9,11,17-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t17-,18?,19+,20-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101058
PNG
(4-Phenyl-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4-c3ccccc3)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C31H28FN3O6/c1-2-17-16-35(31(39)34-28(17)37)30-25(32)26(36)23(41-30)15-33-29(38)24-20-11-6-7-14-22(20)40-27-19(12-8-13-21(24)27)18-9-4-3-5-10-18/h3-14,16,23-26,30,36H,2,15H2,1H3,(H,33,38)(H,34,37,39)/t23-,24?,25+,26-,30-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101047
PNG
(4-Methyl-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(C)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H26FN3O6/c1-3-14-12-30(26(34)29-23(14)32)25-20(27)21(31)18(36-25)11-28-24(33)19-15-8-4-5-10-17(15)35-22-13(2)7-6-9-16(19)22/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101069
PNG
(10,10-Bis-trifluoromethyl-9,10-dihydro-anthracene-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(c4ccccc34)(C(F)(F)F)C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H24F7N3O5/c1-2-13-12-38(25(42)37-22(13)40)24-20(29)21(39)18(43-24)11-36-23(41)19-14-7-3-5-9-16(14)26(27(30,31)32,28(33,34)35)17-10-6-4-8-15(17)19/h3-10,12,18-21,24,39H,2,11H2,1H3,(H,36,41)(H,37,40,42)/t18-,20+,21-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101067
PNG
((S)-2-(2,4-Dichloro-5-methoxy-phenoxy)-N-[(2R,3R,4...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H24Cl2FN3O7/c1-4-10-8-27(21(31)26-19(10)30)20-16(24)17(28)15(34-20)7-25-18(29)9(2)33-14-6-13(32-3)11(22)5-12(14)23/h5-6,8-9,15-17,20,28H,4,7H2,1-3H3,(H,25,29)(H,26,30,31)/t9-,15+,16-,17+,20+/m0/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101074
PNG
(4-Methoxy-9H-xanthene-9-carboxylic acid [(2R,3R,4S...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(OC)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H26FN3O7/c1-3-13-12-30(26(34)29-23(13)32)25-20(27)21(31)18(37-25)11-28-24(33)19-14-7-4-5-9-16(14)36-22-15(19)8-6-10-17(22)35-2/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101062
PNG
(4-Chloro-9H-thioxanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O5S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(35-24)10-28-23(33)18-13-6-3-4-9-17(13)36-21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101068
PNG
(4-Chloro-10,10-dioxo-9,10-dihydro-10lambda*6*-thio...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O7S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(37-24)10-28-23(33)18-13-6-3-4-9-17(13)38(35,36)21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101049
PNG
(10,10-Dimethyl-9,10-dihydro-anthracene-9-carboxyli...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H30FN3O5/c1-4-15-14-32(27(36)31-24(15)34)26-22(29)23(33)20(37-26)13-30-25(35)21-16-9-5-7-11-18(16)28(2,3)19-12-8-6-10-17(19)21/h5-12,14,20-23,26,33H,4,13H2,1-3H3,(H,30,35)(H,31,34,36)/t20-,22+,23-,26-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101051
PNG
(4,5-Dichloro-9H-xanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(Cl)c4Oc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H22Cl2FN3O6/c1-2-11-10-31(25(35)30-22(11)33)24-18(28)19(32)16(36-24)9-29-23(34)17-12-5-3-7-14(26)20(12)37-21-13(17)6-4-8-15(21)27/h3-8,10,16-19,24,32H,2,9H2,1H3,(H,29,34)(H,30,33,35)/t16-,18+,19-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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Roche Products Ltd

Curated by ChEMBL


Assay Description
Tested for 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecystok...


Bioorg Med Chem Lett 7: 429-32 (1997)


BindingDB Entry DOI: 10.7270/Q2DJ5G4B
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101073
PNG
(4,5-Dimethyl-9H-xanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(C)c4Oc4c(C)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C27H28FN3O6/c1-4-15-12-31(27(35)30-24(15)33)26-20(28)21(32)18(36-26)11-29-25(34)19-16-9-5-7-13(2)22(16)37-23-14(3)8-6-10-17(19)23/h5-10,12,18-21,26,32H,4,11H2,1-3H3,(H,29,34)(H,30,33,35)/t18-,20+,21-,26-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101058
PNG
(4-Phenyl-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4-c3ccccc3)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C31H28FN3O6/c1-2-17-16-35(31(39)34-28(17)37)30-25(32)26(36)23(41-30)15-33-29(38)24-20-11-6-7-14-22(20)40-27-19(12-8-13-21(24)27)18-9-4-3-5-10-18/h3-14,16,23-26,30,36H,2,15H2,1H3,(H,33,38)(H,34,37,39)/t23-,24?,25+,26-,30-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101043
PNG
(9H-Thioxanthene-9-carboxylic acid [(2R,3R,4S,5R)-5...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O5S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(34-24)11-27-23(32)19-14-7-3-5-9-17(14)35-18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101048
PNG
(4-Chloro-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O6/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)17(36-24)10-28-23(33)18-13-6-3-4-9-16(13)35-21-14(18)7-5-8-15(21)26/h3-9,11,17-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t17-,18?,19+,20-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101050
PNG
(10,10-Dioxo-9,10-dihydro-10lambda*6*-thioxanthene-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O7S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(36-24)11-27-23(32)19-14-7-3-5-9-17(14)37(34,35)18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101071
PNG
(10,10-Dioxo-9,10-dihydro-10lambda*6*-thioxanthene-...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O7S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(35-21)12-26-24(31)22-15-7-3-5-9-19(15)36(33,34)20-10-6-4-8-16(20)22/h3-10,13,17-18,21-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,18+,21+/m0/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101060
PNG
(4-Trifluoromethyl-9H-xanthene-9-carboxylic acid [(...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H23F4N3O6/c1-2-12-11-33(25(37)32-22(12)35)24-19(27)20(34)17(39-24)10-31-23(36)18-13-6-3-4-9-16(13)38-21-14(18)7-5-8-15(21)26(28,29)30/h3-9,11,17-20,24,34H,2,10H2,1H3,(H,31,36)(H,32,35,37)/t17-,18?,19+,20-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101072
PNG
(2-(2,6-Dichloro-phenyl)-N-[(2R,3S,5R)-5-(5-ethyl-2...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H21Cl2N3O5/c1-2-10-9-24(19(28)23-18(10)27)17-7-14(25)15(29-17)8-22-16(26)6-11-12(20)4-3-5-13(11)21/h3-5,9,14-15,17,25H,2,6-8H2,1H3,(H,22,26)(H,23,27,28)/t14-,15+,17+/m0/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101044
PNG
(9,10-Dihydro-anthracene-9-carboxylic acid [(2R,3S,...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Cc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H27N3O5/c1-2-15-14-29(26(33)28-24(15)31)22-12-20(30)21(34-22)13-27-25(32)23-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)23/h3-10,14,20-23,30H,2,11-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/m0/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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Roche Products Ltd

Curated by ChEMBL


Assay Description
Tested for the 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecy...


Bioorg Med Chem Lett 7: 429-32 (1997)


BindingDB Entry DOI: 10.7270/Q2DJ5G4B
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50101064
PNG
(9H-Thioxanthene-9-carboxylic acid [(2R,3S,5R)-5-(5...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Sc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O5S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(33-21)12-26-24(31)22-15-7-3-5-9-19(15)34-20-10-6-4-8-16(20)22/h3-10,13,17-18,21-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,18+,21+/m0/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101049
PNG
(10,10-Dimethyl-9,10-dihydro-anthracene-9-carboxyli...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H30FN3O5/c1-4-15-14-32(27(36)31-24(15)34)26-22(29)23(33)20(37-26)13-30-25(35)21-16-9-5-7-11-18(16)28(2,3)19-12-8-6-10-17(19)21/h5-12,14,20-23,26,33H,4,13H2,1-3H3,(H,30,35)(H,31,34,36)/t20-,22+,23-,26-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101062
PNG
(4-Chloro-9H-thioxanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O5S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(35-24)10-28-23(33)18-13-6-3-4-9-17(13)36-21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1
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Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101047
PNG
(4-Methyl-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(C)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H26FN3O6/c1-3-14-12-30(26(34)29-23(14)32)25-20(27)21(31)18(36-25)11-28-24(33)19-15-8-4-5-10-17(15)35-22-13(2)7-6-9-16(19)22/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1
PDB

UniProtKB/SwissProt

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UniChem
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n/an/a 1.60n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101074
PNG
(4-Methoxy-9H-xanthene-9-carboxylic acid [(2R,3R,4S...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(OC)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H26FN3O7/c1-3-13-12-30(26(34)29-23(13)32)25-20(27)21(31)18(37-25)11-28-24(33)19-14-7-4-5-9-16(14)36-22-15(19)8-6-10-17(22)35-2/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1
PDB

UniProtKB/SwissProt

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n/an/a 1.70n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101067
PNG
((S)-2-(2,4-Dichloro-5-methoxy-phenoxy)-N-[(2R,3R,4...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H24Cl2FN3O7/c1-4-10-8-27(21(31)26-19(10)30)20-16(24)17(28)15(34-20)7-25-18(29)9(2)33-14-6-13(32-3)11(22)5-12(14)23/h5-6,8-9,15-17,20,28H,4,7H2,1-3H3,(H,25,29)(H,26,30,31)/t9-,15+,16-,17+,20+/m0/s1
PDB

UniProtKB/SwissProt

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PC sid
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n/an/a 1.80n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101045
PNG
(9H-Xanthene-9-carboxylic acid [(2R,3R,4S,5R)-5-(5-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O6/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)18(35-24)11-27-23(32)19-14-7-3-5-9-16(14)34-17-10-6-4-8-15(17)19/h3-10,12,18-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t18-,20+,21-,24-/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
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