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Compile Data Set for Download or QSAR

Found 538 hits from AstraZeneca R&D Boston   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin receptor


(RAT)
BDBM50089269
PNG
(CHEMBL276192 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CCCCC(NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)NC(=O)c1ccccc1C)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C56H68N10O15S/c1-4-5-20-42(61-47(67)29-36-23-25-38(26-24-36)81-82(78,79)80)52(73)60-33-48(68)62-44(30-37-32-59-41-21-12-11-19-40(37)41)54(75)63-43(22-13-14-27-58-56(77)65-51(72)39-18-10-9-15-34(39)2)53(74)64-45(31-49(69)70)55(76)66(3)46(50(57)71)28-35-16-7-6-8-17-35/h6-12,15-19,21,23-26,32,42-46,59H,4-5,13-14,20,22,27-31,33H2,1-3H3,(H2,57,71)(H,60,73)(H,61,67)(H,62,68)(H,63,75)(H,64,74)(H,69,70)(H,78,79,80)(H2,58,65,72,77)
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0.0200n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50061828
PNG
(CHEMBL76248 | CID44356929 | N-(1-Carbamoyl-2-pheny...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O13S/c1-4-6-16-35(51-40(56)24-30-19-21-32(22-20-30)68-69(65,66)67)44(61)50-28-41(57)52-38(25-31-27-49-34-18-12-11-15-33(31)34)45(62)53-36(17-7-5-2)47(64)55(3)39(26-42(58)59)46(63)54-37(43(48)60)23-29-13-9-8-10-14-29/h8-15,18-22,27,35-39,49H,4-7,16-17,23-26,28H2,1-3H3,(H2,48,60)(H,50,61)(H,51,56)(H,52,57)(H,53,62)(H,54,63)(H,58,59)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50089268
PNG
(CHEMBL267861 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CCCCC(NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)NC(=O)c1ccccc1C)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C56H68N10O12/c1-4-5-20-42(61-47(68)29-36-23-25-38(67)26-24-36)52(74)60-33-48(69)62-44(30-37-32-59-41-21-12-11-19-40(37)41)54(76)63-43(22-13-14-27-58-56(78)65-51(73)39-18-10-9-15-34(39)2)53(75)64-45(31-49(70)71)55(77)66(3)46(50(57)72)28-35-16-7-6-8-17-35/h6-12,15-19,21,23-26,32,42-46,59,67H,4-5,13-14,20,22,27-31,33H2,1-3H3,(H2,57,72)(H,60,74)(H,61,68)(H,62,69)(H,63,76)(H,64,75)(H,70,71)(H2,58,65,73,78)
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0.0500n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
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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0.0900n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
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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0.410n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50089276
PNG
(CHEMBL430608 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CSCCC(NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H56N8O13S3/c1-53(37(41(46)58)21-27-9-5-4-6-10-27)45(62)36(24-40(56)57)52-43(60)34(18-20-68-3)51-44(61)35(23-29-25-47-32-12-8-7-11-31(29)32)50-39(55)26-48-42(59)33(17-19-67-2)49-38(54)22-28-13-15-30(16-14-28)66-69(63,64)65/h4-16,25,33-37,47H,17-24,26H2,1-3H3,(H2,46,58)(H,48,59)(H,49,54)(H,50,55)(H,51,61)(H,52,60)(H,56,57)(H,63,64,65)
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0.980n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50089275
PNG
(CHEMBL384303 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CCCCC(NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)\C=C\c1ccc(O)cc1)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C56H67N9O12/c1-3-4-15-43(61-49(69)30-37-20-25-40(67)26-21-37)53(74)60-34-50(70)62-45(31-38-33-59-42-16-9-8-14-41(38)42)55(76)63-44(17-10-11-28-58-48(68)27-22-35-18-23-39(66)24-19-35)54(75)64-46(32-51(71)72)56(77)65(2)47(52(57)73)29-36-12-6-5-7-13-36/h5-9,12-14,16,18-27,33,43-47,59,66-67H,3-4,10-11,15,17,28-32,34H2,1-2H3,(H2,57,73)(H,58,68)(H,60,74)(H,61,69)(H,62,70)(H,63,76)(H,64,75)(H,71,72)/b27-22+
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3.40n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50089277
PNG
(CHEMBL311187 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-({...)
Show SMILES CCCCC(NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC)C(=O)N(C)C(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O10/c1-4-6-16-35(51-40(57)24-30-19-21-32(56)22-20-30)44(62)50-28-41(58)52-38(25-31-27-49-34-18-12-11-15-33(31)34)45(63)53-36(17-7-5-2)47(65)55(3)39(26-42(59)60)46(64)54-37(43(48)61)23-29-13-9-8-10-14-29/h8-15,18-22,27,35-39,49,56H,4-7,16-17,23-26,28H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H,59,60)
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4.20n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50089272
PNG
(CHEMBL312359 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CSCCC(NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H54N8O13S3/c1-66-18-16-32(48-37(53)21-27-12-14-29(15-13-27)65-68(62,63)64)41(58)47-25-38(54)49-35(22-28-24-46-31-11-7-6-10-30(28)31)43(60)50-33(17-19-67-2)42(59)52-36(23-39(55)56)44(61)51-34(40(45)57)20-26-8-4-3-5-9-26/h3-15,24,32-36,46H,16-23,25H2,1-2H3,(H2,45,57)(H,47,58)(H,48,53)(H,49,54)(H,50,60)(H,51,61)(H,52,59)(H,55,56)(H,62,63,64)
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19n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50089275
PNG
(CHEMBL384303 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CCCCC(NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)\C=C\c1ccc(O)cc1)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C56H67N9O12/c1-3-4-15-43(61-49(69)30-37-20-25-40(67)26-21-37)53(74)60-34-50(70)62-45(31-38-33-59-42-16-9-8-14-41(38)42)55(76)63-44(17-10-11-28-58-48(68)27-22-35-18-23-39(66)24-19-35)54(75)64-46(32-51(71)72)56(77)65(2)47(52(57)73)29-36-12-6-5-7-13-36/h5-9,12-14,16,18-27,33,43-47,59,66-67H,3-4,10-11,15,17,28-32,34H2,1-2H3,(H2,57,73)(H,58,68)(H,60,74)(H,61,69)(H,62,70)(H,63,76)(H,64,75)(H,71,72)/b27-22+
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36n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50089270
PNG
(CHEMBL308622 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CCCCC(NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O10/c1-4-6-16-35(51-40(57)24-30-19-21-32(56)22-20-30)44(62)50-28-41(58)52-37(25-31-27-49-34-18-12-11-15-33(31)34)46(64)53-36(17-7-5-2)45(63)54-38(26-42(59)60)47(65)55(3)39(43(48)61)23-29-13-9-8-10-14-29/h8-15,18-22,27,35-39,49,56H,4-7,16-17,23-26,28H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,64)(H,54,63)(H,59,60)
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51n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50089276
PNG
(CHEMBL430608 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CSCCC(NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H56N8O13S3/c1-53(37(41(46)58)21-27-9-5-4-6-10-27)45(62)36(24-40(56)57)52-43(60)34(18-20-68-3)51-44(61)35(23-29-25-47-32-12-8-7-11-31(29)32)50-39(55)26-48-42(59)33(17-19-67-2)49-38(54)22-28-13-15-30(16-14-28)66-69(63,64)65/h4-16,25,33-37,47H,17-24,26H2,1-3H3,(H2,46,58)(H,48,59)(H,49,54)(H,50,55)(H,51,61)(H,52,60)(H,56,57)(H,63,64,65)
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84n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50089269
PNG
(CHEMBL276192 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CCCCC(NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)NC(=O)c1ccccc1C)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C56H68N10O15S/c1-4-5-20-42(61-47(67)29-36-23-25-38(26-24-36)81-82(78,79)80)52(73)60-33-48(68)62-44(30-37-32-59-41-21-12-11-19-40(37)41)54(75)63-43(22-13-14-27-58-56(77)65-51(72)39-18-10-9-15-34(39)2)53(74)64-45(31-49(69)70)55(76)66(3)46(50(57)71)28-35-16-7-6-8-17-35/h6-12,15-19,21,23-26,32,42-46,59H,4-5,13-14,20,22,27-31,33H2,1-3H3,(H2,57,71)(H,60,73)(H,61,67)(H,62,68)(H,63,75)(H,64,74)(H,69,70)(H,78,79,80)(H2,58,65,72,77)
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123n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50089272
PNG
(CHEMBL312359 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CSCCC(NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H54N8O13S3/c1-66-18-16-32(48-37(53)21-27-12-14-29(15-13-27)65-68(62,63)64)41(58)47-25-38(54)49-35(22-28-24-46-31-11-7-6-10-30(28)31)43(60)50-33(17-19-67-2)42(59)52-36(23-39(55)56)44(61)51-34(40(45)57)20-26-8-4-3-5-9-26/h3-15,24,32-36,46H,16-23,25H2,1-2H3,(H2,45,57)(H,47,58)(H,48,53)(H,49,54)(H,50,60)(H,51,61)(H,52,59)(H,55,56)(H,62,63,64)
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150n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50089268
PNG
(CHEMBL267861 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2...)
Show SMILES CCCCC(NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)NC(=O)c1ccccc1C)C(=O)NC(CC(O)=O)C(=O)N(C)C(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C56H68N10O12/c1-4-5-20-42(61-47(68)29-36-23-25-38(67)26-24-36)52(74)60-33-48(69)62-44(30-37-32-59-41-21-12-11-19-40(37)41)54(76)63-43(22-13-14-27-58-56(78)65-51(73)39-18-10-9-15-34(39)2)53(75)64-45(31-49(70)71)55(77)66(3)46(50(57)72)28-35-16-7-6-8-17-35/h6-12,15-19,21,23-26,32,42-46,59,67H,4-5,13-14,20,22,27-31,33H2,1-3H3,(H2,57,72)(H,60,74)(H,61,68)(H,62,69)(H,63,76)(H,64,75)(H,70,71)(H2,58,65,73,78)
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200n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50061828
PNG
(CHEMBL76248 | CID44356929 | N-(1-Carbamoyl-2-pheny...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O13S/c1-4-6-16-35(51-40(56)24-30-19-21-32(22-20-30)68-69(65,66)67)44(61)50-28-41(57)52-38(25-31-27-49-34-18-12-11-15-33(31)34)45(62)53-36(17-7-5-2)47(64)55(3)39(26-42(58)59)46(63)54-37(43(48)60)23-29-13-9-8-10-14-29/h8-15,18-22,27,35-39,49H,4-7,16-17,23-26,28H2,1-3H3,(H2,48,60)(H,50,61)(H,51,56)(H,52,57)(H,53,62)(H,54,63)(H,58,59)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1
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224n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50089277
PNG
(CHEMBL311187 | N-(1-Carbamoyl-2-phenyl-ethyl)-3-({...)
Show SMILES CCCCC(NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC)C(=O)N(C)C(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O10/c1-4-6-16-35(51-40(57)24-30-19-21-32(56)22-20-30)44(62)50-28-41(58)52-38(25-31-27-49-34-18-12-11-15-33(31)34)45(63)53-36(17-7-5-2)47(65)55(3)39(26-42(59)60)46(64)54-37(43(48)61)23-29-13-9-8-10-14-29/h8-15,18-22,27,35-39,49,56H,4-7,16-17,23-26,28H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H,59,60)
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960n/an/an/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand


J Med Chem 43: 2350-5 (2000)


Article DOI: 10.1021/jm990252e
BindingDB Entry DOI: 10.7270/Q2FX7B4J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325177
PNG
(5-methyl-8-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-a]...)
Show SMILES Cc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
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n/an/a 0.100n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 5133-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.015
BindingDB Entry DOI: 10.7270/Q2FF3SJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50325177
PNG
(5-methyl-8-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-a]...)
Show SMILES Cc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
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n/an/a 0.100n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 22: 2330-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.043
BindingDB Entry DOI: 10.7270/Q2GM88B0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50343726
PNG
((S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(F)cc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C17H15F2N7/c1-9-5-15(26-25-9)23-17-13(19)6-11(7-20)16(24-17)22-10(2)14-4-3-12(18)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of human JAK2


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303044
PNG
((S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-5-(5-me...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)cnc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C16H15FN8/c1-9-5-14(25-24-9)22-15-8-20-13(6-18)16(23-15)21-10(2)12-4-3-11(17)7-19-12/h3-5,7-8,10H,1-2H3,(H3,21,22,23,24,25)/t10-/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303042
PNG
((S)-3-(1-(5-fluoropyrimidin-2-yl)ethylamino)-6-met...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(C)nc1C#N)c1ncc(F)cn1
Show InChI InChI=1S/C16H16FN9/c1-8-4-13(26-25-8)23-15-10(3)21-12(5-18)16(24-15)22-9(2)14-19-6-11(17)7-20-14/h4,6-7,9H,1-3H3,(H3,22,23,24,25,26)/t9-/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303041
PNG
((S)-3-(1-(5-fluoropyrimidin-2-yl)ethylamino)-5-(5-...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)cnc1C#N)c1ncc(F)cn1
Show InChI InChI=1S/C15H14FN9/c1-8-3-12(25-24-8)22-13-7-18-11(4-17)15(23-13)21-9(2)14-19-5-10(16)6-20-14/h3,5-7,9H,1-2H3,(H3,21,22,23,24,25)/t9-/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303050
PNG
((S)-N2-(1-(5-fluoropyridin-2-yl)ethyl)-N6-(5-metho...)
Show SMILES COc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)[nH]n1
Show InChI InChI=1S/C15H16FN7O/c1-9(11-4-3-10(16)6-18-11)19-13-7-17-8-14(21-13)20-12-5-15(24-2)23-22-12/h3-9H,1-2H3,(H3,19,20,21,22,23)/t9-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303054
PNG
((S)-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N6-(5-met...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1
Show InChI InChI=1S/C14H15FN8/c1-8-3-11(23-22-8)20-13-7-16-6-12(21-13)19-9(2)14-17-4-10(15)5-18-14/h3-7,9H,1-2H3,(H3,19,20,21,22,23)/t9-/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50379546
PNG
(CHEMBL2012879)
Show SMILES COCc1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccsc1
Show InChI InChI=1S/C16H13N3O2S/c1-21-8-12-7-15-17-18-16(20)19(15)14-6-10(2-3-13(12)14)11-4-5-22-9-11/h2-7,9H,8H2,1H3,(H,18,20)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 22: 2330-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.043
BindingDB Entry DOI: 10.7270/Q2GM88B0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303051
PNG
((S)-5-(5-cyclopropyl-1H-pyrazol-3-ylamino)-3-(1-(5...)
Show SMILES C[C@H](Nc1nc(Nc2cc(n[nH]2)C2CC2)cnc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C18H17FN8/c1-10(13-5-4-12(19)8-21-13)23-18-15(7-20)22-9-17(25-18)24-16-6-14(26-27-16)11-2-3-11/h4-6,8-11H,2-3H2,1H3,(H3,23,24,25,26,27)/t10-/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303044
PNG
((S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-5-(5-me...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)cnc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C16H15FN8/c1-9-5-14(25-24-9)22-15-8-20-13(6-18)16(23-15)21-10(2)12-4-3-11(17)7-19-12/h3-5,7-8,10H,1-2H3,(H3,21,22,23,24,25)/t10-/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303053
PNG
((S)-N2-(1-(5-fluoropyridin-2-yl)ethyl)-N6-(5-methy...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ccc(F)cn1
Show InChI InChI=1S/C15H16FN7/c1-9-5-13(23-22-9)20-15-8-17-7-14(21-15)19-10(2)12-4-3-11(16)6-18-12/h3-8,10H,1-2H3,(H3,19,20,21,22,23)/t10-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 5 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
IKK epsilon/TBK1


(Homo sapiens (Human))
BDBM50379339
PNG
(CHEMBL2011940)
Show SMILES Nc1cccc(c1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1
Show InChI InChI=1S/C20H23BrN6O/c21-15-11-25-19-17(26-18(27-19)13-6-2-7-14(22)10-13)16(15)23-8-3-9-24-20(28)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9,22H2,(H,24,28)(H2,23,25,26,27)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303043
PNG
((S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-6-methy...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(C)nc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C17H17FN8/c1-9-6-15(26-25-9)23-16-11(3)21-14(7-19)17(24-16)22-10(2)13-5-4-12(18)8-20-13/h4-6,8,10H,1-3H3,(H3,22,23,24,25,26)/t10-/m0/s1
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303054
PNG
((S)-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N6-(5-met...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1
Show InChI InChI=1S/C14H15FN8/c1-8-3-11(23-22-8)20-13-7-16-6-12(21-13)19-9(2)14-17-4-10(15)5-18-14/h3-7,9H,1-2H3,(H3,19,20,21,22,23)/t9-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303054
PNG
((S)-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N6-(5-met...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1
Show InChI InChI=1S/C14H15FN8/c1-8-3-11(23-22-8)20-13-7-16-6-12(21-13)19-9(2)14-17-4-10(15)5-18-14/h3-7,9H,1-2H3,(H3,19,20,21,22,23)/t9-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP


Bioorg Med Chem Lett 20: 1669-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.091
BindingDB Entry DOI: 10.7270/Q2PV6KG1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50313159
PNG
((S)-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N4-(5-met...)
Show SMILES C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N1CCOCC1)c1ncc(F)cn1
Show InChI InChI=1S/C18H21FN8OS/c1-11-8-22-18(29-11)25-14-7-15(27-3-5-28-6-4-27)26-17(24-14)23-12(2)16-20-9-13(19)10-21-16/h7-10,12H,3-6H2,1-2H3,(H2,22,23,24,25,26)/t12-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP


Bioorg Med Chem Lett 20: 1669-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.091
BindingDB Entry DOI: 10.7270/Q2PV6KG1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50343723
PNG
((S)-6-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-fluor...)
Show SMILES C[C@H](Nc1nc(Nc2cc(n[nH]2)C2CC2)c(F)cc1C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H18F2N6/c1-11(12-4-6-15(21)7-5-12)24-19-14(10-23)8-16(22)20(26-19)25-18-9-17(27-28-18)13-2-3-13/h4-9,11,13H,2-3H2,1H3,(H3,24,25,26,27,28)/t11-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 after 60 min


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50343726
PNG
((S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(F)cc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C17H15F2N7/c1-9-5-15(26-25-9)23-17-13(19)6-11(7-20)16(24-17)22-10(2)14-4-3-12(18)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of human TRKA


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50343727
PNG
((S)-5-chloro-2-(1-(5-fluoropyridin-2-yl)ethylamino...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(Cl)cc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C17H15ClFN7/c1-9-5-15(26-25-9)23-17-13(18)6-11(7-20)16(24-17)22-10(2)14-4-3-12(19)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 after 60 min


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50343726
PNG
((S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(F)cc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C17H15F2N7/c1-9-5-15(26-25-9)23-17-13(19)6-11(7-20)16(24-17)22-10(2)14-4-3-12(18)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 after 60 min


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50343725
PNG
((S)-5-fluoro-2-(1-(4-fluorophenyl)ethylamino)-6-(5...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(F)cc1C#N)c1ccc(F)cc1
Show InChI InChI=1S/C18H16F2N6/c1-10-7-16(26-25-10)23-18-15(20)8-13(9-21)17(24-18)22-11(2)12-3-5-14(19)6-4-12/h3-8,11H,1-2H3,(H3,22,23,24,25,26)/t11-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 after 60 min


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303052
PNG
((S)-N6-(1-(5-fluoropyridin-2-yl)ethyl)-3-methyl-N2...)
Show SMILES C[C@H](Nc1cnc(C)c(Nc2cc(C)n[nH]2)n1)c1ccc(F)cn1
Show InChI InChI=1S/C16H18FN7/c1-9-6-14(24-23-9)21-16-11(3)18-8-15(22-16)20-10(2)13-5-4-12(17)7-19-13/h4-8,10H,1-3H3,(H3,20,21,22,23,24)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303053
PNG
((S)-N2-(1-(5-fluoropyridin-2-yl)ethyl)-N6-(5-methy...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ccc(F)cn1
Show InChI InChI=1S/C15H16FN7/c1-9-5-13(23-22-9)20-15-8-17-7-14(21-15)19-10(2)12-4-3-11(16)6-18-12/h3-8,10H,1-2H3,(H3,19,20,21,22,23)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303044
PNG
((S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-5-(5-me...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)cnc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C16H15FN8/c1-9-5-14(25-24-9)22-15-8-20-13(6-18)16(23-15)21-10(2)12-4-3-11(17)7-19-12/h3-5,7-8,10H,1-2H3,(H3,21,22,23,24,25)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303043
PNG
((S)-3-(1-(5-fluoropyridin-2-yl)ethylamino)-6-methy...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(C)nc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C17H17FN8/c1-9-6-15(26-25-9)23-16-11(3)21-14(7-19)17(24-16)22-10(2)13-5-4-12(18)8-20-13/h4-6,8,10H,1-3H3,(H3,22,23,24,25,26)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303047
PNG
((S)-3-(1-(5-fluoropyridin-2-yl)ethoxy)-6-methyl-5-...)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)c(C)nc1C#N)c1ccc(F)cn1
Show InChI InChI=1S/C17H16FN7O/c1-9-6-15(25-24-9)22-16-10(2)21-14(7-19)17(23-16)26-11(3)13-5-4-12(18)8-20-13/h4-6,8,11H,1-3H3,(H2,22,23,24,25)/t11-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
IKK epsilon/TBK1


(Homo sapiens (Human))
BDBM50379364
PNG
(CHEMBL2011942)
Show SMILES NC(=O)c1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37N7O3/c29-25(36)22-18-32-27-24(23(22)30-12-5-13-31-28(37)20-6-4-7-20)33-26(34-27)19-8-10-21(11-9-19)38-17-16-35-14-2-1-3-15-35/h8-11,18,20H,1-7,12-17H2,(H2,29,36)(H,31,37)(H2,30,32,33,34)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
IKK epsilon/TBK1


(Homo sapiens (Human))
BDBM50379363
PNG
(CHEMBL2011941)
Show SMILES Brc1cnc2nc([nH]c2c1NCCCNC(=O)C1CCC1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H35BrN6O2/c28-22-18-31-26-24(23(22)29-12-5-13-30-27(35)20-6-4-7-20)32-25(33-26)19-8-10-21(11-9-19)36-17-16-34-14-2-1-3-15-34/h8-11,18,20H,1-7,12-17H2,(H,30,35)(H2,29,31,32,33)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
IKK epsilon/TBK1


(Homo sapiens (human))
BDBM50379339
PNG
(CHEMBL2011940)
Show SMILES Nc1cccc(c1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1
Show InChI InChI=1S/C20H23BrN6O/c21-15-11-25-19-17(26-18(27-19)13-6-2-7-14(22)10-13)16(15)23-8-3-9-24-20(28)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9,22H2,(H,24,28)(H2,23,25,26,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Ikkepsilon using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
IKK epsilon/TBK1


(Homo sapiens (Human))
BDBM50379357
PNG
(CHEMBL2011933)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1
Show InChI InChI=1S/C21H24BrN5O2/c1-29-15-8-6-13(7-9-15)19-26-18-17(16(22)12-25-20(18)27-19)23-10-3-11-24-21(28)14-4-2-5-14/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,28)(H2,23,25,26,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
IKK epsilon/TBK1


(Homo sapiens (Human))
BDBM50379356
PNG
(CHEMBL2011932)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(NCCCNC(=O)C3(CN)CC3)c2[nH]1
Show InChI InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50379339
PNG
(CHEMBL2011940)
Show SMILES Nc1cccc(c1)-c1nc2ncc(Br)c(NCCCNC(=O)C3CCC3)c2[nH]1
Show InChI InChI=1S/C20H23BrN6O/c21-15-11-25-19-17(26-18(27-19)13-6-2-7-14(22)10-13)16(15)23-8-3-9-24-20(28)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9,22H2,(H,24,28)(H2,23,25,26,27)
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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase


Bioorg Med Chem Lett 22: 2063-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.018
BindingDB Entry DOI: 10.7270/Q2WS8V74
More data for this
Ligand-Target Pair
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