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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'colucci' and Initial = 'm'   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
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0.0900n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
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0.0960n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Lineweaver-Burk analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50029091
PNG
(CHEMBL3343299)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1ccccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C23H26ClN3O3S/c1-15(2)27-11-9-16(10-12-27)23(28)25-18-5-3-4-6-19(18)29-14-17-13-20(30-26-17)21-7-8-22(24)31-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28)
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0.110n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Lineweaver-Burk analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50188534
PNG
((H-Dmt-Tic-Glu-NH-(CH(2))(5)-CO-Dap(6DMN)-NH(2) | ...)
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5CN4C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C49H58N8O10/c1-27-18-34(58)19-28(2)35(27)24-38(50)49(67)56-25-31-11-8-7-10-29(31)23-41(56)46(64)54-39(15-16-43(60)61)45(63)52-17-9-5-6-12-42(59)53-40(44(51)62)26-57-47(65)36-21-30-13-14-33(55(3)4)20-32(30)22-37(36)48(57)66/h7-8,10-11,13-14,18-22,38-41,58H,5-6,9,12,15-17,23-26,50H2,1-4H3,(H2,51,62)(H,52,63)(H,53,59)(H,54,64)(H,60,61)/t38-,39-,40?,41?/m0/s1
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0.158n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50029095
PNG
(CHEMBL3343300)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C40H50ClN3O14S/c1-22(2)44-15-13-27(14-16-44)39(49)42-35-29(9-7-10-30(35)53-20-28-19-31(58-43-28)33-11-12-34(41)59-33)50-17-8-18-51-40-38(56-26(6)48)37(55-25(5)47)36(54-24(4)46)32(57-40)21-52-23(3)45/h7,9-12,19,22,27,32,36-38,40H,8,13-18,20-21H2,1-6H3,(H,42,49)/t32-,36-,37+,38-,40-/s2
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0.25n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50029091
PNG
(CHEMBL3343299)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1ccccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C23H26ClN3O3S/c1-15(2)27-11-9-16(10-12-27)23(28)25-18-5-3-4-6-19(18)29-14-17-13-20(30-26-17)21-7-8-22(24)31-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28)
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0.600n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
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0.870n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Lineweaver-Burk analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50188537
PNG
(CHEMBL208916 | H-Dmt-Tic-Glu-Dap(6DMN)-NH(2))
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5C(N4)C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C43H47N7O9/c1-21-13-27(51)14-22(2)29(21)19-32(44)38(54)37-28-8-6-5-7-24(28)18-34(46-37)41(57)47-33(11-12-36(52)53)40(56)48-35(39(45)55)20-50-42(58)30-16-23-9-10-26(49(3)4)15-25(23)17-31(30)43(50)59/h5-10,13-17,32-35,37,46,51H,11-12,18-20,44H2,1-4H3,(H2,45,55)(H,47,57)(H,48,56)(H,52,53)/t32-,33-,34?,35?,37?/m0/s1
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7.80n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029091
PNG
(CHEMBL3343299)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1ccccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C23H26ClN3O3S/c1-15(2)27-11-9-16(10-12-27)23(28)25-18-5-3-4-6-19(18)29-14-17-13-20(30-26-17)21-7-8-22(24)31-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28)
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18n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Lineweaver-Burk analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50188534
PNG
((H-Dmt-Tic-Glu-NH-(CH(2))(5)-CO-Dap(6DMN)-NH(2) | ...)
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5CN4C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C49H58N8O10/c1-27-18-34(58)19-28(2)35(27)24-38(50)49(67)56-25-31-11-8-7-10-29(31)23-41(56)46(64)54-39(15-16-43(60)61)45(63)52-17-9-5-6-12-42(59)53-40(44(51)62)26-57-47(65)36-21-30-13-14-33(55(3)4)20-32(30)22-37(36)48(57)66/h7-8,10-11,13-14,18-22,38-41,58H,5-6,9,12,15-17,23-26,50H2,1-4H3,(H2,51,62)(H,52,63)(H,53,59)(H,54,64)(H,60,61)/t38-,39-,40?,41?/m0/s1
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41.3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029090
PNG
(CHEMBL3343301)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/s2
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100n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029095
PNG
(CHEMBL3343300)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1c(OCCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C40H50ClN3O14S/c1-22(2)44-15-13-27(14-16-44)39(49)42-35-29(9-7-10-30(35)53-20-28-19-31(58-43-28)33-11-12-34(41)59-33)50-17-8-18-51-40-38(56-26(6)48)37(55-25(5)47)36(54-24(4)46)32(57-40)21-52-23(3)45/h7,9-12,19,22,27,32,36-38,40H,8,13-18,20-21H2,1-6H3,(H,42,49)/t32-,36-,37+,38-,40-/s2
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160n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50188533
PNG
(CHEMBL411335 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-D...)
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C55H63N9O9/c1-62(2)39-22-21-37-31-41-42(32-38(37)30-39)54(72)64(53(41)71)33-46(49(57)67)59-48(66)18-10-5-11-25-58-50(68)44(28-34-13-6-3-7-14-34)60-51(69)45(29-35-15-8-4-9-16-35)61-52(70)47-17-12-26-63(47)55(73)43(56)27-36-19-23-40(65)24-20-36/h3-4,6-9,13-16,19-24,30-32,43-47,65H,5,10-12,17-18,25-29,33,56H2,1-2H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,70)/t43-,44-,45-,46?,47-/m0/s1
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245n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50188535
PNG
(CHEMBL219407 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S...)
Show SMILES [#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:50.53,c:56,59|
Show InChI InChI=1S/C58H59N7O10S/c59-46(29-37-16-19-39(66)20-17-37)56(72)65-28-10-15-49(65)55(71)64-48(31-36-13-6-2-7-14-36)54(70)63-47(30-35-11-4-1-5-12-35)53(69)60-26-8-3-9-27-61-58(76)62-38-18-23-42(45(32-38)57(73)74)52-43-24-21-40(67)33-50(43)75-51-34-41(68)22-25-44(51)52/h1-2,4-7,11-14,16-25,32-34,46-49,66-68H,3,8-10,15,26-31,59H2,(H,60,69)(H,61,76)(H,63,70)(H,64,71)(H,73,74)/t46-,47-,48-,49-/m0/s1
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252n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50188535
PNG
(CHEMBL219407 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S...)
Show SMILES [#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=S)-[#7]=[#6]-1-[#6]=[#6]\[#6](-[#6](=[#6]-1)-[#6](-[#8])=O)=[#6]-1\c2ccc(-[#8])cc2-[#8]-c2cc(-[#8])ccc-12 |w:50.53,c:56,59|
Show InChI InChI=1S/C58H59N7O10S/c59-46(29-37-16-19-39(66)20-17-37)56(72)65-28-10-15-49(65)55(71)64-48(31-36-13-6-2-7-14-36)54(70)63-47(30-35-11-4-1-5-12-35)53(69)60-26-8-3-9-27-61-58(76)62-38-18-23-42(45(32-38)57(73)74)52-43-24-21-40(67)33-50(43)75-51-34-41(68)22-25-44(51)52/h1-2,4-7,11-14,16-25,32-34,46-49,66-68H,3,8-10,15,26-31,59H2,(H,60,69)(H,61,76)(H,63,70)(H,64,71)(H,73,74)/t46-,47-,48-,49-/m0/s1
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668n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50188536
PNG
(CHEMBL207661 | H-Tyr-Pro-Dap(6DMN)-Phe-NH2)
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C40H43N7O7/c1-45(2)27-13-12-25-20-29-30(21-26(25)19-27)39(53)47(38(29)52)22-33(36(50)43-32(35(42)49)18-23-7-4-3-5-8-23)44-37(51)34-9-6-16-46(34)40(54)31(41)17-24-10-14-28(48)15-11-24/h3-5,7-8,10-15,19-21,31-34,48H,6,9,16-18,22,41H2,1-2H3,(H2,42,49)(H,43,50)(H,44,51)/t31-,32-,33?,34-/m0/s1
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839n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50188536
PNG
(CHEMBL207661 | H-Tyr-Pro-Dap(6DMN)-Phe-NH2)
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C40H43N7O7/c1-45(2)27-13-12-25-20-29-30(21-26(25)19-27)39(53)47(38(29)52)22-33(36(50)43-32(35(42)49)18-23-7-4-3-5-8-23)44-37(51)34-9-6-16-46(34)40(54)31(41)17-24-10-14-28(48)15-11-24/h3-5,7-8,10-15,19-21,31-34,48H,6,9,16-18,22,41H2,1-2H3,(H2,42,49)(H,43,50)(H,44,51)/t31-,32-,33?,34-/m0/s1
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3.42E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50188533
PNG
(CHEMBL411335 | H-Tyr-Pro-Phe-Phe-NH-(CH2)5-(C=O)-D...)
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4ccc(O)cc4)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C55H63N9O9/c1-62(2)39-22-21-37-31-41-42(32-38(37)30-39)54(72)64(53(41)71)33-46(49(57)67)59-48(66)18-10-5-11-25-58-50(68)44(28-34-13-6-3-7-14-34)60-51(69)45(29-35-15-8-4-9-16-35)61-52(70)47-17-12-26-63(47)55(73)43(56)27-36-19-23-40(65)24-20-36/h3-4,6-9,13-16,19-24,30-32,43-47,65H,5,10-12,17-18,25-29,33,56H2,1-2H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,70)/t43-,44-,45-,46?,47-/m0/s1
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5.94E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50029092
PNG
(CHEMBL3343304)
Show SMILES Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C23H27ClN2O9S/c24-18-6-5-17(36-18)15-9-12(26-35-15)11-33-14-4-1-3-13(19(14)25)31-7-2-8-32-23-22(30)21(29)20(28)16(10-27)34-23/h1,3-6,9,16,20-23,27-30H,2,7-8,10-11,25H2/t16-,20-,21+,22-,23-/s2
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6.90E+3n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50188537
PNG
(CHEMBL208916 | H-Dmt-Tic-Glu-Dap(6DMN)-NH(2))
Show SMILES CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@H](CCC(O)=O)NC(=O)C4Cc5ccccc5C(N4)C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)C(N)=O)C(=O)c3cc2c1
Show InChI InChI=1S/C43H47N7O9/c1-21-13-27(51)14-22(2)29(21)19-32(44)38(54)37-28-8-6-5-7-24(28)18-34(46-37)41(57)47-33(11-12-36(52)53)40(56)48-35(39(45)55)20-50-42(58)30-16-23-9-10-26(49(3)4)15-25(23)17-31(30)43(50)59/h5-10,13-17,32-35,37,46,51H,11-12,18-20,44H2,1-4H3,(H2,45,55)(H,47,57)(H,48,56)(H,52,53)/t32-,33-,34?,35?,37?/m0/s1
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7.88E+3n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes


J Med Chem 49: 3653-8 (2006)


Article DOI: 10.1021/jm060343t
BindingDB Entry DOI: 10.7270/Q25M65B6
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029091
PNG
(CHEMBL3343299)
Show SMILES CC(C)N1CCC(CC1)C(=O)Nc1ccccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C23H26ClN3O3S/c1-15(2)27-11-9-16(10-12-27)23(28)25-18-5-3-4-6-19(18)29-14-17-13-20(30-26-17)21-7-8-22(24)31-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28)
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1.10E+4n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50029094
PNG
(CHEMBL3343302)
Show SMILES Nc1ccccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C14H11ClN2O2S/c15-14-6-5-13(20-14)12-7-9(17-19-12)8-18-11-4-2-1-3-10(11)16/h1-7H,8,16H2
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1.16E+4n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50029093
PNG
(CHEMBL3343303)
Show SMILES Nc1c(OCCCO)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C17H17ClN2O4S/c18-16-6-5-15(25-16)14-9-11(20-24-14)10-23-13-4-1-3-12(17(13)19)22-8-2-7-21/h1,3-6,9,21H,2,7-8,10,19H2
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1.83E+4n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029093
PNG
(CHEMBL3343303)
Show SMILES Nc1c(OCCCO)cccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C17H17ClN2O4S/c18-16-6-5-15(25-16)14-9-11(20-24-14)10-23-13-4-1-3-12(17(13)19)22-8-2-7-21/h1,3-6,9,21H,2,7-8,10,19H2
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2.98E+4n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029094
PNG
(CHEMBL3343302)
Show SMILES Nc1ccccc1OCc1cc(on1)-c1ccc(Cl)s1
Show InChI InChI=1S/C14H11ClN2O2S/c15-14-6-5-13(20-14)12-7-9(17-19-12)8-18-11-4-2-1-3-10(11)16/h1-7H,8,16H2
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3.10E+4n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50029092
PNG
(CHEMBL3343304)
Show SMILES Nc1c(OCCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1OCc1cc(on1)-c1ccc(Cl)s1 |r|
Show InChI InChI=1/C23H27ClN2O9S/c24-18-6-5-17(36-18)15-9-12(26-35-15)11-33-14-4-1-3-13(19(14)25)31-7-2-8-32-23-22(30)21(29)20(28)16(10-27)34-23/h1,3-6,9,16,20-23,27-30H,2,7-8,10-11,25H2/t16-,20-,21+,22-,23-/s2
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1.33E+5n/an/an/an/an/an/an/an/a



Consiglio Nazionale delle Ricerche

Curated by ChEMBL


Assay Description
Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis


J Med Chem 57: 8563-75 (2014)


Article DOI: 10.1021/jm5010754
BindingDB Entry DOI: 10.7270/Q2GT5PSQ
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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n/an/a 0.190n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from adrenergic alpha1B receptor in Wistar rat liver membrane after 60 mins


J Med Chem 52: 7397-409 (2009)


Article DOI: 10.1021/jm900458r
BindingDB Entry DOI: 10.7270/Q2MG7PJ4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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n/an/a 0.254n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from adrenergic alpha1A receptor in Wistar rat submaxillary gland after 60 mins


J Med Chem 52: 7397-409 (2009)


Article DOI: 10.1021/jm900458r
BindingDB Entry DOI: 10.7270/Q2MG7PJ4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156158
PNG
(CHEMBL3781244)
Show SMILES CN(C)CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C35H39N7O3/c1-23-11-13-25(14-12-23)42-32(20-30(40-42)35(2,3)4)39-34(44)37-28-15-16-29(27-10-8-7-9-26(27)28)45-22-24-17-18-36-31(19-24)38-33(43)21-41(5)6/h7-20H,21-22H2,1-6H3,(H,36,38,43)(H2,37,39,44)
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n/an/a 1n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM206344
PNG
(US9260410, 2)
Show SMILES CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C33H34N6O3/c1-21-10-12-24(13-11-21)39-31(19-29(38-39)33(3,4)5)37-32(41)36-27-14-15-28(26-9-7-6-8-25(26)27)42-20-23-16-17-34-30(18-23)35-22(2)40/h6-19H,20H2,1-5H3,(H,34,35,40)(H2,36,37,41)
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n/an/a 2n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156160
PNG
(CHEMBL3780667)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCc2ccnc(NC(=O)CN3CCOCC3)c2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C37H41N7O4/c1-25-9-11-27(12-10-25)44-34(22-32(42-44)37(2,3)4)41-36(46)39-30-13-14-31(29-8-6-5-7-28(29)30)48-24-26-15-16-38-33(21-26)40-35(45)23-43-17-19-47-20-18-43/h5-16,21-22H,17-20,23-24H2,1-4H3,(H,38,40,45)(H2,39,41,46)
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n/an/a 2n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156162
PNG
(CHEMBL3781245)
Show SMILES CSCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C34H36N6O3S/c1-22-10-12-24(13-11-22)40-31(19-29(39-40)34(2,3)4)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)43-20-23-16-17-35-30(18-23)37-32(41)21-44-5/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42)
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n/an/a 2n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156129
PNG
(CHEMBL3782036)
Show SMILES COCC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)c2ccccc12
Show InChI InChI=1S/C35H38N6O4/c1-23-10-12-25(13-11-23)41-32(20-31(40-41)35(2,3)4)39-34(43)38-28-14-15-30(27-9-7-6-8-26(27)28)45-19-17-24-16-18-36-21-29(24)37-33(42)22-44-5/h6-16,18,20-21H,17,19,22H2,1-5H3,(H,37,42)(H2,38,39,43)
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n/an/a 3n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50203564
PNG
((1R,2S,4aR,13bS,14aS)-2-hydroxy-1,2,3,4,4a,5,7,8,1...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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n/an/a 3.67n/an/an/an/an/an/a



Dipartimento di Scienze Farmaceutiche

Curated by ChEMBL


Assay Description
Displacement of [3H]MK9112 from human recombinant adrenergic alpha2A receptor expressed in insect Sf9 cells after 60 mins


J Med Chem 52: 7397-409 (2009)


Article DOI: 10.1021/jm900458r
BindingDB Entry DOI: 10.7270/Q2MG7PJ4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM142597
PNG
(US8933228, Ref 1)
Show SMILES COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C34H36N6O4/c1-22-10-12-24(13-11-22)40-31(19-29(39-40)34(2,3)4)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)44-20-23-16-17-35-30(18-23)37-32(41)21-43-5/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42)
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n/an/a 5n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156135
PNG
(CHEMBL3781413)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCc2ccnc(c2)C(=O)NCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C38H43N7O4/c1-26-9-11-28(12-10-26)45-35(24-34(43-45)38(2,3)4)42-37(47)41-31-13-14-33(30-8-6-5-7-29(30)31)49-25-27-15-16-39-32(23-27)36(46)40-17-18-44-19-21-48-22-20-44/h5-16,23-24H,17-22,25H2,1-4H3,(H,40,46)(H2,41,42,47)
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n/an/a 6n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156133
PNG
(CHEMBL3782009)
Show SMILES CC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)c2ccccc12
Show InChI InChI=1S/C32H35N7O3/c1-21-10-12-23(13-11-21)39-29(20-28(37-39)32(3,4)5)36-31(41)35-26-14-15-27(25-9-7-6-8-24(25)26)42-19-18-38-17-16-33-30(38)34-22(2)40/h6-17,20H,18-19H2,1-5H3,(H,33,34,40)(H2,35,36,41)
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n/an/a 6n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156144
PNG
(CHEMBL3781687)
Show SMILES CNC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C34H37N7O3/c1-22-10-12-24(13-11-22)41-31(21-29(40-41)34(2,3)4)39-33(43)37-27-14-15-28(26-9-7-6-8-25(26)27)44-19-17-23-16-18-36-30(20-23)38-32(42)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H2,37,39,43)(H2,35,36,38,42)
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n/an/a 6n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156163
PNG
(CHEMBL3780832)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCc2ccnc(NC(=O)CS(C)(=O)=O)c2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H36N6O5S/c1-22-10-12-24(13-11-22)40-31(19-29(39-40)34(2,3)4)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)45-20-23-16-17-35-30(18-23)37-32(41)21-46(5,43)44/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42)
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n/an/a 8n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156128
PNG
(CHEMBL3780488)
Show SMILES CC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)c2ccccc12
Show InChI InChI=1S/C34H36N6O3/c1-22-10-12-25(13-11-22)40-32(20-31(39-40)34(3,4)5)38-33(42)37-28-14-15-30(27-9-7-6-8-26(27)28)43-19-17-24-16-18-35-21-29(24)36-23(2)41/h6-16,18,20-21H,17,19H2,1-5H3,(H,36,41)(H2,37,38,42)
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n/an/a 8n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156157
PNG
(CHEMBL3781473)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCc2ccnc(NC(=O)Cc3ccccc3)c2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C39H38N6O3/c1-26-14-16-29(17-15-26)45-36(24-34(44-45)39(2,3)4)43-38(47)41-32-18-19-33(31-13-9-8-12-30(31)32)48-25-28-20-21-40-35(22-28)42-37(46)23-27-10-6-5-7-11-27/h5-22,24H,23,25H2,1-4H3,(H,40,42,46)(H2,41,43,47)
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n/an/a 9n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156126
PNG
(CHEMBL3780111)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCc2ccncc2N)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H34N6O2/c1-21-9-11-23(12-10-21)38-30(19-29(37-38)32(2,3)4)36-31(39)35-27-13-14-28(25-8-6-5-7-24(25)27)40-18-16-22-15-17-34-20-26(22)33/h5-15,17,19-20H,16,18,33H2,1-4H3,(H2,35,36,39)
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n/an/a 11n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156127
PNG
(CHEMBL3781430)
Show SMILES CC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C34H36N6O3/c1-22-10-12-25(13-11-22)40-32(21-30(39-40)34(3,4)5)38-33(42)37-28-14-15-29(27-9-7-6-8-26(27)28)43-19-17-24-16-18-35-31(20-24)36-23(2)41/h6-16,18,20-21H,17,19H2,1-5H3,(H,35,36,41)(H2,37,38,42)
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n/an/a 11n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM14860
PNG
(1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCc2cccnc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H33N5O2/c1-22-11-13-24(14-12-22)37-30(20-29(36-37)32(2,3)4)35-31(38)34-27-15-16-28(26-10-6-5-9-25(26)27)39-19-17-23-8-7-18-33-21-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,34,35,38)
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n/an/a 12n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156136
PNG
(CHEMBL3781532)
Show SMILES COC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C34H36N6O4/c1-22-10-12-24(13-11-22)40-31(21-29(39-40)34(2,3)4)38-32(41)36-27-14-15-28(26-9-7-6-8-25(26)27)44-19-17-23-16-18-35-30(20-23)37-33(42)43-5/h6-16,18,20-21H,17,19H2,1-5H3,(H,35,37,42)(H2,36,38,41)
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n/an/a 13n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM14840
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCc2ccncc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H33N5O2/c1-22-9-11-24(12-10-22)37-30(21-29(36-37)32(2,3)4)35-31(38)34-27-13-14-28(26-8-6-5-7-25(26)27)39-20-17-23-15-18-33-19-16-23/h5-16,18-19,21H,17,20H2,1-4H3,(H2,34,35,38)
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n/an/a 17n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156137
PNG
(CHEMBL3780714)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCc2ccnc(NS(C)(=O)=O)c2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H34N6O4S/c1-21-10-12-23(13-11-21)38-30(19-28(36-38)32(2,3)4)35-31(39)34-26-14-15-27(25-9-7-6-8-24(25)26)42-20-22-16-17-33-29(18-22)37-43(5,40)41/h6-19H,20H2,1-5H3,(H,33,37)(H2,34,35,39)
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n/an/a 18n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 20n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM14862
PNG
(1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCn2ccnc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H32N6O2/c1-21-9-11-22(12-10-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-13-14-26(24-8-6-5-7-23(24)25)38-18-17-35-16-15-31-20-35/h5-16,19-20H,17-18H2,1-4H3,(H2,32,33,37)
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n/an/a 22n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156151
PNG
(CHEMBL3780519)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCc2ccnc(NC(=O)c3ccccc3)c2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C38H36N6O3/c1-25-14-16-28(17-15-25)44-35(23-33(43-44)38(2,3)4)42-37(46)40-31-18-19-32(30-13-9-8-12-29(30)31)47-24-26-20-21-39-34(22-26)41-36(45)27-10-6-5-7-11-27/h5-23H,24H2,1-4H3,(H,39,41,45)(H2,40,42,46)
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n/an/a 24n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
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