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Compile Data Set for Download or QSAR

Found 182 hits with Last Name = 'asano' and Initial = 'y'   
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
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416570
PNG
(CHEMBL1215819)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C127H201N31O35/c1-11-72(8)104(157-114(179)85(44-26-32-56-133)145-124(189)103(71(6)7)155-112(177)83(42-24-30-54-131)140-108(173)80(39-21-27-51-128)138-99(166)65-136-107(172)94(66-159)152-106(171)73(9)137-126(191)105(74(10)162)158-120(185)90(60-78-45-47-79(163)48-46-78)148-116(181)88(139-98(165)64-134)58-75-33-15-12-16-34-75)125(190)154-96(68-161)121(186)142-81(40-22-28-52-129)109(174)143-86(49-50-100(167)168)111(176)153-95(67-160)122(187)146-87(57-69(2)3)115(180)150-92(63-101(169)170)119(184)141-84(43-25-31-55-132)113(178)156-102(70(4)5)123(188)144-82(41-23-29-53-130)110(175)149-91(62-97(135)164)118(183)147-89(59-76-35-17-13-18-36-76)117(182)151-93(127(192)193)61-77-37-19-14-20-38-77/h12-20,33-38,45-48,69-74,80-96,102-105,159-163H,11,21-32,39-44,49-68,128-134H2,1-10H3,(H2,135,164)(H,136,172)(H,137,191)(H,138,166)(H,139,165)(H,140,173)(H,141,184)(H,142,186)(H,143,174)(H,144,188)(H,145,189)(H,146,187)(H,147,183)(H,148,181)(H,149,175)(H,150,180)(H,151,182)(H,152,171)(H,153,176)(H,154,190)(H,155,177)(H,156,178)(H,157,179)(H,158,185)(H,167,168)(H,169,170)(H,192,193)/t72-,73-,74+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,103-,104-,105-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
750n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416568
PNG
(CHEMBL1215817)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C121H201N33O34/c1-13-68(10)98(153-108(174)79(41-25-31-49-127)141-118(184)97(67(8)9)151-106(172)77(39-23-29-47-125)136-102(168)74(36-20-26-44-122)134-93(161)59-131-101(167)88(60-155)148-100(166)69(11)133-120(186)99(70(12)158)154-114(180)84(54-73-58-130-63-132-73)144-111(177)83(135-92(160)57-128)52-71-32-16-14-17-33-71)119(185)150-90(62-157)115(181)138-75(37-21-27-45-123)103(169)139-80(42-43-94(162)163)105(171)149-89(61-156)116(182)143-81(50-64(2)3)109(175)146-86(56-95(164)165)113(179)137-78(40-24-30-48-126)107(173)152-96(66(6)7)117(183)140-76(38-22-28-46-124)104(170)145-85(55-91(129)159)112(178)142-82(51-65(4)5)110(176)147-87(121(187)188)53-72-34-18-15-19-35-72/h14-19,32-35,58,63-70,74-90,96-99,155-158H,13,20-31,36-57,59-62,122-128H2,1-12H3,(H2,129,159)(H,130,132)(H,131,167)(H,133,186)(H,134,161)(H,135,160)(H,136,168)(H,137,179)(H,138,181)(H,139,169)(H,140,183)(H,141,184)(H,142,178)(H,143,182)(H,144,177)(H,145,170)(H,146,175)(H,147,176)(H,148,166)(H,149,171)(H,150,185)(H,151,172)(H,152,173)(H,153,174)(H,154,180)(H,162,163)(H,164,165)(H,187,188)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,96-,97-,98-,99-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80E+3n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416569
PNG
(CHEMBL1215818)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C124H199N33O33/c1-12-70(8)101(156-112(177)83(45-27-33-53-130)145-121(186)100(69(6)7)154-110(175)81(43-25-31-51-128)141-106(171)78(40-22-28-48-125)138-96(163)63-134-105(170)92(64-158)152-104(169)72(10)137-123(188)102(73(11)160)157-118(183)88(58-77-62-133-66-135-77)148-114(179)86(139-95(162)61-131)55-74-34-16-13-17-35-74)122(187)136-71(9)103(168)140-79(41-23-29-49-126)107(172)143-84(46-47-97(164)165)109(174)153-93(65-159)119(184)146-85(54-67(2)3)113(178)150-90(60-98(166)167)117(182)142-82(44-26-32-52-129)111(176)155-99(68(4)5)120(185)144-80(42-24-30-50-127)108(173)149-89(59-94(132)161)116(181)147-87(56-75-36-18-14-19-37-75)115(180)151-91(124(189)190)57-76-38-20-15-21-39-76/h13-21,34-39,62,66-73,78-93,99-102,158-160H,12,22-33,40-61,63-65,125-131H2,1-11H3,(H2,132,161)(H,133,135)(H,134,170)(H,136,187)(H,137,188)(H,138,163)(H,139,162)(H,140,168)(H,141,171)(H,142,182)(H,143,172)(H,144,185)(H,145,186)(H,146,184)(H,147,181)(H,148,179)(H,149,173)(H,150,178)(H,151,180)(H,152,169)(H,153,174)(H,154,175)(H,155,176)(H,156,177)(H,157,183)(H,164,165)(H,166,167)(H,189,190)/t70-,71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.20E+3n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416566
PNG
(CHEMBL1215815)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C124H203N31O34/c1-14-70(10)101(154-112(176)83(42-26-32-54-130)143-121(185)100(69(8)9)152-110(174)81(40-24-30-52-128)139-106(170)78(37-21-27-49-125)136-96(162)63-133-105(169)92(64-156)150-104(168)72(12)135-123(187)102(73(13)158)155-118(182)88(58-76-43-45-77(159)46-44-76)146-115(179)87(137-95(161)62-131)57-74-33-17-15-18-34-74)122(186)134-71(11)103(167)138-79(38-22-28-50-126)107(171)141-84(47-48-97(163)164)109(173)151-93(65-157)119(183)145-85(55-66(2)3)113(177)148-90(61-98(165)166)117(181)140-82(41-25-31-53-129)111(175)153-99(68(6)7)120(184)142-80(39-23-29-51-127)108(172)147-89(60-94(132)160)116(180)144-86(56-67(4)5)114(178)149-91(124(188)189)59-75-35-19-16-20-36-75/h15-20,33-36,43-46,66-73,78-93,99-102,156-159H,14,21-32,37-42,47-65,125-131H2,1-13H3,(H2,132,160)(H,133,169)(H,134,186)(H,135,187)(H,136,162)(H,137,161)(H,138,167)(H,139,170)(H,140,181)(H,141,171)(H,142,184)(H,143,185)(H,144,180)(H,145,183)(H,146,179)(H,147,172)(H,148,177)(H,149,178)(H,150,168)(H,151,173)(H,152,174)(H,153,175)(H,154,176)(H,155,182)(H,163,164)(H,165,166)(H,188,189)/t70-,71-,72-,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416564
PNG
(CHEMBL1215813)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C121H201N33O33/c1-14-68(10)98(153-109(174)80(42-26-32-50-127)142-118(183)97(67(8)9)151-107(172)78(40-24-30-48-125)138-103(168)75(37-21-27-45-122)135-93(160)60-131-102(167)89(61-155)149-101(166)70(12)134-120(185)99(71(13)157)154-115(180)85(55-74-59-130-63-132-74)145-112(177)84(136-92(159)58-128)53-72-33-17-15-18-34-72)119(184)133-69(11)100(165)137-76(38-22-28-46-123)104(169)140-81(43-44-94(161)162)106(171)150-90(62-156)116(181)144-82(51-64(2)3)110(175)147-87(57-95(163)164)114(179)139-79(41-25-31-49-126)108(173)152-96(66(6)7)117(182)141-77(39-23-29-47-124)105(170)146-86(56-91(129)158)113(178)143-83(52-65(4)5)111(176)148-88(121(186)187)54-73-35-19-16-20-36-73/h15-20,33-36,59,63-71,75-90,96-99,155-157H,14,21-32,37-58,60-62,122-128H2,1-13H3,(H2,129,158)(H,130,132)(H,131,167)(H,133,184)(H,134,185)(H,135,160)(H,136,159)(H,137,165)(H,138,168)(H,139,179)(H,140,169)(H,141,182)(H,142,183)(H,143,178)(H,144,181)(H,145,177)(H,146,170)(H,147,175)(H,148,176)(H,149,166)(H,150,171)(H,151,172)(H,152,173)(H,153,174)(H,154,180)(H,161,162)(H,163,164)(H,186,187)/t68-,69-,70-,71+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,96-,97-,98-,99-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM50416567
PNG
(CHEMBL1215816)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C121H201N33O34/c1-13-68(10)98(153-108(174)79(41-25-31-49-127)141-118(184)97(67(8)9)151-106(172)77(39-23-29-47-125)137-102(168)74(36-20-26-44-122)134-93(161)59-131-101(167)88(60-155)148-116(182)90(62-157)150-120(186)99(70(12)158)154-114(180)84(54-73-58-130-63-132-73)144-111(177)83(135-92(160)57-128)52-71-32-16-14-17-33-71)119(185)133-69(11)100(166)136-75(37-21-27-45-123)103(169)139-80(42-43-94(162)163)105(171)149-89(61-156)115(181)143-81(50-64(2)3)109(175)146-86(56-95(164)165)113(179)138-78(40-24-30-48-126)107(173)152-96(66(6)7)117(183)140-76(38-22-28-46-124)104(170)145-85(55-91(129)159)112(178)142-82(51-65(4)5)110(176)147-87(121(187)188)53-72-34-18-15-19-35-72/h14-19,32-35,58,63-70,74-90,96-99,155-158H,13,20-31,36-57,59-62,122-128H2,1-12H3,(H2,129,159)(H,130,132)(H,131,167)(H,133,185)(H,134,161)(H,135,160)(H,136,166)(H,137,168)(H,138,179)(H,139,169)(H,140,183)(H,141,184)(H,142,178)(H,143,181)(H,144,177)(H,145,170)(H,146,175)(H,147,176)(H,148,182)(H,149,171)(H,150,186)(H,151,172)(H,152,173)(H,153,174)(H,154,180)(H,162,163)(H,164,165)(H,187,188)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,96-,97-,98-,99-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>4.00E+4n/an/an/an/an/an/an/an/a



Centre National de la Recherche Scientifique& Universite de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human RAD51 assessed as concentration required for half dissociation of protein/single-stranded DNA complex formation by fluorescence p...


J Med Chem 53: 5782-91 (2010)


Article DOI: 10.1021/jm1002974
BindingDB Entry DOI: 10.7270/Q2NG4RV5
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50166893
PNG
(2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...)
Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC
Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
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n/an/a 0.860n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL




J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM107767
PNG
(US8598155, 2)
Show SMILES Cc1nc(-c2cnn(C)c2-c2ccc(cn2)C(F)(F)F)c2c(ncnn12)N1CCC1
Show InChI InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL




J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Rattus norvegicus)
BDBM50373215
PNG
(CHEMBL259060)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced AP1 phosphorylation after 30 mins


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Sanwa Kagaku Kenkyusho Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Triiodothyronine from human recombinant TRbeta1 ligand binding domain after 2 to 3 hrs by beta counting


Bioorg Med Chem 22: 488-98 (2013)


Article DOI: 10.1016/j.bmc.2013.11.001
BindingDB Entry DOI: 10.7270/Q2H41SXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Sanwa Kagaku Kenkyusho Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting


Bioorg Med Chem 22: 488-98 (2013)


Article DOI: 10.1016/j.bmc.2013.11.001
BindingDB Entry DOI: 10.7270/Q2H41SXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373218
PNG
(CHEMBL260429)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C31H23BrN2O7S/c1-41-31(38)28-27(20-5-3-2-4-6-20)26-17-22(32)11-16-25(26)29(35)34(28)18-19-7-12-23(13-8-19)33-42(39,40)24-14-9-21(10-15-24)30(36)37/h2-17,33H,18H2,1H3,(H,36,37)
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n/an/a 3.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376111
PNG
(CHEMBL258618)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(C)n1
Show InChI InChI=1S/C27H25ClN4O3/c1-3-23(33)25-24(16-7-5-4-6-8-16)21-13-17(28)9-12-20(21)27(35)32(25)15-19-14-22(31(2)30-19)26(34)29-18-10-11-18/h4-9,12-14,18H,3,10-11,15H2,1-2H3,(H,29,34)
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n/an/a 6.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376119
PNG
(CHEMBL259484)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cn(C(=O)NC)c(C)n1
Show InChI InChI=1S/C25H23ClN4O3/c1-4-21(31)23-22(16-8-6-5-7-9-16)20-12-17(26)10-11-19(20)24(32)30(23)14-18-13-29(15(2)28-18)25(33)27-3/h5-13H,4,14H2,1-3H3,(H,27,33)
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n/an/a 6.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376115
PNG
(CHEMBL437107)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(C)n1
Show InChI InChI=1S/C24H21ClN4O3/c1-3-20(30)22-21(14-7-5-4-6-8-14)18-11-15(25)9-10-17(18)24(32)29(22)13-16-12-19(23(26)31)28(2)27-16/h4-12H,3,13H2,1-2H3,(H2,26,31)
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n/an/a 7.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376123
PNG
(CHEMBL260064)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(n(CC(C)=O)n1)S(C)(=O)=O
Show InChI InChI=1S/C26H24ClN3O5S/c1-4-22(32)25-24(17-8-6-5-7-9-17)21-12-18(27)10-11-20(21)26(33)29(25)15-19-13-23(36(3,34)35)30(28-19)14-16(2)31/h5-13H,4,14-15H2,1-3H3
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n/an/a 7.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376122
PNG
(CHEMBL260065)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(n(CC(N)=O)n1)S(C)(=O)=O
Show InChI InChI=1S/C25H23ClN4O5S/c1-3-20(31)24-23(15-7-5-4-6-8-15)19-11-16(26)9-10-18(19)25(33)29(24)13-17-12-22(36(2,34)35)30(28-17)14-21(27)32/h4-12H,3,13-14H2,1-2H3,(H2,27,32)
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n/an/a 8.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376118
PNG
(CHEMBL258705)
Show SMILES CCNC(=O)n1ccc(Cn2c(C(=O)CC)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)n1
Show InChI InChI=1S/C25H23ClN4O3/c1-3-21(31)23-22(16-8-6-5-7-9-16)20-14-17(26)10-11-19(20)24(32)29(23)15-18-12-13-30(28-18)25(33)27-4-2/h5-14H,3-4,15H2,1-2H3,(H,27,33)
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n/an/a 8.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373200
PNG
(CHEMBL261014)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NC(=O)CCC(O)=O)cc1
Show InChI InChI=1S/C28H23BrN2O6/c1-37-28(36)26-25(18-5-3-2-4-6-18)22-15-19(29)9-12-21(22)27(35)31(26)16-17-7-10-20(11-8-17)30-23(32)13-14-24(33)34/h2-12,15H,13-14,16H2,1H3,(H,30,32)(H,33,34)
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n/an/a 9.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376114
PNG
(CHEMBL259720)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)n(C)n1
Show InChI InChI=1S/C25H23ClN4O3/c1-4-21(31)23-22(15-8-6-5-7-9-15)19-12-16(26)10-11-18(19)25(33)30(23)14-17-13-20(24(32)27-2)29(3)28-17/h5-13H,4,14H2,1-3H3,(H,27,32)
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n/an/a 9.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376120
PNG
(CHEMBL259554)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)
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n/an/a 9.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376110
PNG
(CHEMBL409350)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(CC(F)F)n1
Show InChI InChI=1S/C28H25ClF2N4O3/c1-2-23(36)26-25(16-6-4-3-5-7-16)21-12-17(29)8-11-20(21)28(38)34(26)14-19-13-22(27(37)32-18-9-10-18)35(33-19)15-24(30)31/h3-8,11-13,18,24H,2,9-10,14-15H2,1H3,(H,32,37)
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376125
PNG
(CHEMBL411083)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(n(CC(F)F)n1)S(C)(=O)=O
Show InChI InChI=1S/C25H22ClF2N3O4S/c1-3-20(32)24-23(15-7-5-4-6-8-15)19-11-16(26)9-10-18(19)25(33)30(24)13-17-12-22(36(2,34)35)31(29-17)14-21(27)28/h4-12,21H,3,13-14H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376124
PNG
(CHEMBL261413)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(n(CCC(C)(C)O)n1)S(C)(=O)=O
Show InChI InChI=1S/C28H30ClN3O5S/c1-5-23(33)26-25(18-9-7-6-8-10-18)22-15-19(29)11-12-21(22)27(34)31(26)17-20-16-24(38(4,36)37)32(30-20)14-13-28(2,3)35/h6-12,15-16,35H,5,13-14,17H2,1-4H3
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Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50026821
PNG
(CHEMBL3331521 | US9669035, B-1b)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL




J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376112
PNG
(CHEMBL258845)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(CC)n1
Show InChI InChI=1S/C25H23ClN4O3/c1-3-21(31)23-22(15-8-6-5-7-9-15)19-12-16(26)10-11-18(19)25(33)29(23)14-17-13-20(24(27)32)30(4-2)28-17/h5-13H,3-4,14H2,1-2H3,(H2,27,32)
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376113
PNG
(CHEMBL258631)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)N(C)C)n(C)n1
Show InChI InChI=1S/C26H25ClN4O3/c1-5-22(32)24-23(16-9-7-6-8-10-16)20-13-17(27)11-12-19(20)25(33)31(24)15-18-14-21(30(4)28-18)26(34)29(2)3/h6-14H,5,15H2,1-4H3
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373202
PNG
(CHEMBL261841)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C25H21BrN2O5S/c1-33-25(30)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(29)28(23)15-16-8-11-19(12-9-16)27-34(2,31)32/h3-14,27H,15H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373205
PNG
(CHEMBL259916)
Show SMILES COC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
Show InChI InChI=1S/C26H20BrNO5/c1-32-25(30)18-10-8-16(9-11-18)15-28-23(26(31)33-2)22(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)24(28)29/h3-14H,15H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373204
PNG
(CHEMBL259706)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H18BrNO5/c1-32-25(31)22-21(16-5-3-2-4-6-16)20-13-18(26)11-12-19(20)23(28)27(22)14-15-7-9-17(10-8-15)24(29)30/h2-13H,14H2,1H3,(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373193
PNG
(CHEMBL259092)
Show SMILES COC(=O)c1c(-c2cccc(CO)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C26H22ClNO6S/c1-34-26(31)24-23(18-5-3-4-17(12-18)15-29)22-13-19(27)8-11-21(22)25(30)28(24)14-16-6-9-20(10-7-16)35(2,32)33/h3-13,29H,14-15H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258268
PNG
(CHEMBL4059831)
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n/an/a 24n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL




J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376121
PNG
(CHEMBL259555)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C26H22ClNO4S/c1-3-23(29)25-24(18-7-5-4-6-8-18)22-15-19(27)11-14-21(22)26(30)28(25)16-17-9-12-20(13-10-17)33(2,31)32/h4-15H,3,16H2,1-2H3
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n/an/a 28n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373195
PNG
(CHEMBL259812)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20ClNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 28n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373215
PNG
(CHEMBL259060)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50373215
PNG
(CHEMBL259060)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50373215
PNG
(CHEMBL259060)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50373215
PNG
(CHEMBL259060)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373215
PNG
(CHEMBL259060)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376116
PNG
(CHEMBL427561)
Show SMILES CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(n[nH]1)C(=O)NC
Show InChI InChI=1S/C24H21ClN4O3/c1-3-20(30)22-21(14-7-5-4-6-8-14)18-11-15(25)9-10-17(18)24(32)29(22)13-16-12-19(28-27-16)23(31)26-2/h4-12H,3,13H2,1-2H3,(H,26,31)(H,27,28)
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n/an/a 33n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50373215
PNG
(CHEMBL259060)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
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n/an/a 34n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50448463
PNG
(CHEMBL3126367)
Show SMILES CC(C)c1cc(Cn2c(C)cc3c(NC(=O)C(O)=O)cccc23)ccc1O
Show InChI InChI=1S/C21H22N2O4/c1-12(2)15-10-14(7-8-19(15)24)11-23-13(3)9-16-17(5-4-6-18(16)23)22-20(25)21(26)27/h4-10,12,24H,11H2,1-3H3,(H,22,25)(H,26,27)
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n/an/a 40n/an/an/an/an/an/a



Sanwa Kagaku Kenkyusho Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Triiodothyronine from human recombinant TRbeta1 ligand binding domain after 2 to 3 hrs by beta counting


Bioorg Med Chem 22: 488-98 (2013)


Article DOI: 10.1016/j.bmc.2013.11.001
BindingDB Entry DOI: 10.7270/Q2H41SXN
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373206
PNG
(CHEMBL410707)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(OC)cc1
Show InChI InChI=1S/C25H20BrNO4/c1-30-19-11-8-16(9-12-19)15-27-23(25(29)31-2)22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(27)28/h3-14H,15H2,1-2H3
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n/an/a 42n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50376117
PNG
(CHEMBL406408)
Show SMILES CCNC(=O)n1cc(Cn2c(C(=O)CC)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
Show InChI InChI=1S/C25H23ClN4O3/c1-3-21(31)23-22(17-8-6-5-7-9-17)20-12-18(26)10-11-19(20)24(32)29(23)14-16-13-28-30(15-16)25(33)27-4-2/h5-13,15H,3-4,14H2,1-2H3,(H,27,33)
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n/an/a 43n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4699-714 (2008)


Article DOI: 10.1016/j.bmc.2008.02.028
BindingDB Entry DOI: 10.7270/Q2NP2598
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373203
PNG
(CHEMBL407956)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(N)cc1
Show InChI InChI=1S/C24H19BrN2O3/c1-30-24(29)22-21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(28)27(22)14-15-7-10-18(26)11-8-15/h2-13H,14,26H2,1H3
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n/an/a 43n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373201
PNG
(CHEMBL261186)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H23BrN2O5S/c1-38-30(35)28-27(21-8-4-2-5-9-21)26-18-22(31)14-17-25(26)29(34)33(28)19-20-12-15-23(16-13-20)32-39(36,37)24-10-6-3-7-11-24/h2-18,32H,19H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50258266
PNG
(CHEMBL4088107)
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n/an/a 53n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL




J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50448462
PNG
(CHEMBL3126369)
Show SMILES CC(C)c1cc(Cn2ccc3c(NC(=O)C(O)=O)ccc(C)c23)ccc1O
Show InChI InChI=1S/C21H22N2O4/c1-12(2)16-10-14(5-7-18(16)24)11-23-9-8-15-17(22-20(25)21(26)27)6-4-13(3)19(15)23/h4-10,12,24H,11H2,1-3H3,(H,22,25)(H,26,27)
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n/an/a 54n/an/an/an/an/an/a



Sanwa Kagaku Kenkyusho Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Triiodothyronine from human recombinant TRbeta1 ligand binding domain after 2 to 3 hrs by beta counting


Bioorg Med Chem 22: 488-98 (2013)


Article DOI: 10.1016/j.bmc.2013.11.001
BindingDB Entry DOI: 10.7270/Q2H41SXN
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373216
PNG
(CHEMBL259404)
Show SMILES COC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H21NO5S/c1-31-25(28)23-22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)24(27)26(23)16-17-12-14-19(15-13-17)32(2,29)30/h3-15H,16H2,1-2H3
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n/an/a 59n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50373217
PNG
(CHEMBL411635)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(C)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C25H21NO3/c1-17-13-14-20-21(15-17)22(19-11-7-4-8-12-19)23(25(28)29-2)26(24(20)27)16-18-9-5-3-6-10-18/h3-15H,16H2,1-2H3
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n/an/a 61n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
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