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78 similar compounds to monomer 50074242

Compile data set for download or QSAR
Wt: 673.6
BDBM50080177
Wt: 803.7
BDBM50060735
Wt: 872.8
BDBM50118657
Wt: 641.6
BDBM20236
Wt: 887.8
BDBM20258
Wt: 841.8
BDBM20271
Wt: 1109.1
BDBM22596
Wt: 803.7
BDBM50450413
Wt: 1473.5
BDBM50112966
Wt: 783.8
BDBM50009146
Wt: 783.8
BDBM50009185
Wt: 871.8
BDBM50029335
Wt: 898.8
BDBM50029329
Wt: 683.7
BDBM50067647
Wt: 616.5
BDBM50060520
Displayed 1 to 15 (of 78 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 50080177,50060735,50118657,20236,20258,20271,22596,50450413,50112966,50009146,50009185,50029335,50029329,50067647,50060520   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta in rats by displacing [3H]-DPDPE


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DADLE binding to opioid receptor delta in P2 membrane preparation of rat brain


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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0.410n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1


J Med Chem 35: 1222-7 (1992)


Article DOI: 10.1021/jm00085a009
BindingDB Entry DOI: 10.7270/Q29P30K2
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009146
PNG
((S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1
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8n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DADLE binding to opioid receptor delta in P2 membrane preparation of rat brain


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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638n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO


J Med Chem 35: 4651-7 (1993)


Article DOI: 10.1021/jm00103a001
BindingDB Entry DOI: 10.7270/Q2M044BV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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1.28E+3n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]DAGO binding to trat brain opioid receptor mu in P2 membrane


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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1.28E+3n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAGO binding to rat Opioid receptor mu 1


J Med Chem 35: 1222-7 (1992)


Article DOI: 10.1021/jm00085a009
BindingDB Entry DOI: 10.7270/Q29P30K2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009146
PNG
((S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1
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5.85E+3n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]DAGO binding to trat brain opioid receptor mu in P2 membrane


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50450413
PNG
(CHEMBL328907)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23+,27-/m0/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of src SH2 domain binding to PDGF receptor


Bioorg Med Chem Lett 6: 1209-1214 (1996)


Article DOI: 10.1016/0960-894X(96)00208-9
BindingDB Entry DOI: 10.7270/Q26W9B2W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50450413
PNG
(CHEMBL328907)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23+,27-/m0/s1
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n/an/a 1.53E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Abl SH2 domain binding PDGF receptor


Bioorg Med Chem Lett 6: 1209-1214 (1996)


Article DOI: 10.1016/0960-894X(96)00208-9
BindingDB Entry DOI: 10.7270/Q26W9B2W
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Mogam Biotechnology Research Institute

Curated by ChEMBL


Assay Description
Affinity for GST- Src-SH2 domain in ELISA


Bioorg Med Chem Lett 12: 2711-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00523-1
BindingDB Entry DOI: 10.7270/Q2H131C3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Mogam Biotechnology Research Institute

Curated by ChEMBL


Assay Description
Affinity for GST-Fyn-SH2 domain in ELISA


Bioorg Med Chem Lett 12: 2711-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00523-1
BindingDB Entry DOI: 10.7270/Q2H131C3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Mogam Biotechnology Research Institute

Curated by ChEMBL


Assay Description
Affinity for GST-Lck-SH2 domain in ELISA


Bioorg Med Chem Lett 12: 2711-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00523-1
BindingDB Entry DOI: 10.7270/Q2H131C3
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of opioid receptor mu in guinea pig ileum (GPI)


J Med Chem 34: 1656-61 (1991)


Article DOI: 10.1021/jm00109a019
BindingDB Entry DOI: 10.7270/Q2XW4KCF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50029329
PNG
((S)-4-{(S)-2-[(S)-2-((S)-2-Acetylamino-4-carbamoyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1S/C37H55N8O16P/c1-4-19(2)31(37(57)45-17-5-6-27(45)32(39)52)44-35(55)25(13-16-30(50)51)41-34(54)24(12-15-29(48)49)42-36(56)26(18-21-7-9-22(10-8-21)61-62(58,59)60)43-33(53)23(40-20(3)46)11-14-28(38)47/h7-10,19,23-27,31H,4-6,11-18H2,1-3H3,(H2,38,47)(H2,39,52)(H,40,46)(H,41,54)(H,42,56)(H,43,53)(H,44,55)(H,48,49)(H,50,51)(H2,58,59,60)/t19-,23-,24-,25-,26-,27-,31-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Src protein tryrosine kinase SH2 domain


J Med Chem 38: 4270-5 (1995)


Article DOI: 10.1021/jm00021a016
BindingDB Entry DOI: 10.7270/Q2HX1BP2
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50029335
PNG
((S)-4-[(2S,3S)-2-((S)-2-{(S)-2-[(S)-2-((S)-2-Acety...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C35H54N9O15P/c1-6-17(4)29(35(55)40-21(30(38)50)11-12-27(48)49)44-33(53)24(15-26(37)47)42-34(54)28(16(2)3)43-32(52)22(41-31(51)23(14-25(36)46)39-18(5)45)13-19-7-9-20(10-8-19)59-60(56,57)58/h7-10,16-17,21-24,28-29H,6,11-15H2,1-5H3,(H2,36,46)(H2,37,47)(H2,38,50)(H,39,45)(H,40,55)(H,41,51)(H,42,54)(H,43,52)(H,44,53)(H,48,49)(H2,56,57,58)/t17-,21-,22-,23-,24-,28-,29-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of binding to Growth factor receptor bound protein 2 SH2 domain


J Med Chem 38: 4270-5 (1995)


Article DOI: 10.1021/jm00021a016
BindingDB Entry DOI: 10.7270/Q2HX1BP2
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50080177
PNG
((S)-4-{(S)-2-[(S)-2-Acetylamino-3-(4-phosphonooxy-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C27H40N5O13P/c1-4-14(2)23(24(28)38)32-26(40)19(10-12-22(36)37)30-25(39)18(9-11-21(34)35)31-27(41)20(29-15(3)33)13-16-5-7-17(8-6-16)45-46(42,43)44/h5-8,14,18-20,23H,4,9-13H2,1-3H3,(H2,28,38)(H,29,33)(H,30,39)(H,31,41)(H,32,40)(H,34,35)(H,36,37)(H2,42,43,44)/t14-,18-,19-,20-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Aventis

Curated by ChEMBL


Assay Description
Binding affinity for Src protein tryrosine kinase SH2 domain using surface plasmon resonance (SPR) assay


J Med Chem 45: 2379-87 (2002)


Article DOI: 10.1021/jm010927p
BindingDB Entry DOI: 10.7270/Q21J992G
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50060520
PNG
((S)-4-Amino-4-[(S)-1-[(1S,2S)-1-((S)-1,2-dicarbamo...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1S/C24H37N6O11P/c1-3-12(2)20(24(37)28-16(21(27)34)11-18(26)31)30-23(36)17(29-22(35)15(25)8-9-19(32)33)10-13-4-6-14(7-5-13)41-42(38,39)40/h4-7,12,15-17,20H,3,8-11,25H2,1-2H3,(H2,26,31)(H2,27,34)(H,28,37)(H,29,35)(H,30,36)(H,32,33)(H2,38,39,40)/t12-,15-,16-,17-,20-/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



Novartis Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain


J Med Chem 40: 3551-6 (1997)


Article DOI: 10.1021/jm9702185
BindingDB Entry DOI: 10.7270/Q2X06650
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-phosphopeptide binding to Src SH2 domain.


J Med Chem 40: 3719-25 (1997)


Article DOI: 10.1021/jm970402q
BindingDB Entry DOI: 10.7270/Q2D21WQK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50067647
PNG
((S)-2-{2-[((S)-1-{(S)-2-[(S)-2-Amino-3-(4-phosphon...)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(O)(O)=O)cc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C31H50N5O10P/c1-6-7-9-23(28(38)34-24(31(41)42)16-18(2)3)33-29(39)25-10-8-15-36(25)30(40)26(19(4)5)35-27(37)22(32)17-20-11-13-21(14-12-20)46-47(43,44)45/h11-14,18-19,22-26H,6-10,15-17,32H2,1-5H3,(H,33,39)(H,34,38)(H,35,37)(H,41,42)(H2,43,44,45)/t22-,23-,24-,25-,26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Affinity for SH2 domain of src in Sf9 insect cells


J Med Chem 41: 4329-42 (1998)


Article DOI: 10.1021/jm9802766
BindingDB Entry DOI: 10.7270/Q2ZW1K2K
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50080177
PNG
((S)-4-{(S)-2-[(S)-2-Acetylamino-3-(4-phosphonooxy-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C27H40N5O13P/c1-4-14(2)23(24(28)38)32-26(40)19(10-12-22(36)37)30-25(39)18(9-11-21(34)35)31-27(41)20(29-15(3)33)13-16-5-7-17(8-6-16)45-46(42,43)44/h5-8,14,18-20,23H,4,9-13H2,1-3H3,(H2,28,38)(H,29,33)(H,30,39)(H,31,41)(H,32,40)(H,34,35)(H,36,37)(H2,42,43,44)/t14-,18-,19-,20-,23-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src-homology 2 (SRC SH2).


Bioorg Med Chem Lett 9: 2359-64 (1999)


Article DOI: 10.1016/s0960-894x(99)00389-3
BindingDB Entry DOI: 10.7270/Q2G73CX5
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50080177
PNG
((S)-4-{(S)-2-[(S)-2-Acetylamino-3-(4-phosphonooxy-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C27H40N5O13P/c1-4-14(2)23(24(28)38)32-26(40)19(10-12-22(36)37)30-25(39)18(9-11-21(34)35)31-27(41)20(29-15(3)33)13-16-5-7-17(8-6-16)45-46(42,43)44/h5-8,14,18-20,23H,4,9-13H2,1-3H3,(H2,28,38)(H,29,33)(H,30,39)(H,31,41)(H,32,40)(H,34,35)(H,36,37)(H2,42,43,44)/t14-,18-,19-,20-,23-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Aventis

Curated by ChEMBL


Assay Description
Binding affinity for Src protein tryrosine kinase SH2 domain using surface plasmon resonance (SPR) assay


J Med Chem 45: 2379-87 (2002)


Article DOI: 10.1021/jm010927p
BindingDB Entry DOI: 10.7270/Q21J992G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Mogam Biotechnology Research Institute

Curated by ChEMBL


Assay Description
Inhibition of binding to p56 Lck tyrosine kinase SH2 domain


Bioorg Med Chem Lett 13: 3455-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00735-2
BindingDB Entry DOI: 10.7270/Q2K64HGZ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to p60 src SH2 domain.


Bioorg Med Chem Lett 6: 1209-1214 (1996)


Article DOI: 10.1016/0960-894X(96)00208-9
BindingDB Entry DOI: 10.7270/Q26W9B2W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112966
PNG
(CHEMBL2372049 | EPQpYEEIPIYL)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C66H97N12O24P/c1-7-35(5)54(63(94)73-46(32-37-13-17-39(79)18-14-37)60(91)74-47(66(97)98)31-34(3)4)75-62(93)49-12-10-30-78(49)65(96)55(36(6)8-2)76-58(89)44(24-28-53(85)86)69-56(87)43(23-27-52(83)84)70-59(90)45(33-38-15-19-40(20-16-38)102-103(99,100)101)72-57(88)42(22-25-50(68)80)71-61(92)48-11-9-29-77(48)64(95)41(67)21-26-51(81)82/h13-20,34-36,41-49,54-55,79H,7-12,21-33,67H2,1-6H3,(H2,68,80)(H,69,87)(H,70,90)(H,71,92)(H,72,88)(H,73,94)(H,74,91)(H,75,93)(H,76,89)(H,81,82)(H,83,84)(H,85,86)(H,97,98)(H2,99,100,101)/t35-,36-,41-,42-,43-,44-,45-,46-,47-,48-,49+,54-,55-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Roche Products Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)


Bioorg Med Chem Lett 12: 1365-9 (2002)


Article DOI: 10.1016/s0960-894x(02)00167-1
BindingDB Entry DOI: 10.7270/Q20002MH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 184n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane


J Med Chem 34: 1656-61 (1991)


Article DOI: 10.1021/jm00109a019
BindingDB Entry DOI: 10.7270/Q2XW4KCF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 1.45E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane


J Med Chem 34: 1656-61 (1991)


Article DOI: 10.1021/jm00109a019
BindingDB Entry DOI: 10.7270/Q2XW4KCF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
In vitro opioid receptor delta mediated mouse vas deferens (MVD) assay


J Med Chem 34: 1656-61 (1991)


Article DOI: 10.1021/jm00109a019
BindingDB Entry DOI: 10.7270/Q2XW4KCF
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50009146
PNG
((S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Tested for agonist activity against mu opioid receptor in guinea pig ileum


J Med Chem 37: 2125-8 (1994)


Article DOI: 10.1021/jm00040a002
BindingDB Entry DOI: 10.7270/Q2ZG6SWK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50009146
PNG
((S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1
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n/an/a 0.850n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Tested for agonist activity against delta opioid receptor mouse vas deferens


J Med Chem 37: 2125-8 (1994)


Article DOI: 10.1021/jm00040a002
BindingDB Entry DOI: 10.7270/Q2ZG6SWK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50118657
PNG
(Ac-pYEEIE | CHEMBL2092742)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)C(Cc1ccc(OP(O)(O)=O)cc1)c1ccc2ccccc2c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C40H49N4O16P/c1-3-22(2)35(39(54)43-31(40(55)56)16-19-34(49)50)44-38(53)30(15-18-33(47)48)42-37(52)29(14-17-32(45)46)41-36(51)28(26-11-10-24-6-4-5-7-25(24)21-26)20-23-8-12-27(13-9-23)60-61(57,58)59/h4-13,21-22,28-31,35H,3,14-20H2,1-2H3,(H,41,51)(H,42,52)(H,43,54)(H,44,53)(H,45,46)(H,47,48)(H,49,50)(H,55,56)(H2,57,58,59)/t22-,28?,29-,30-,31-,35-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to p60 src SH2 domain.


Bioorg Med Chem Lett 6: 1209-1214 (1996)


Article DOI: 10.1016/0960-894X(96)00208-9
BindingDB Entry DOI: 10.7270/Q26W9B2W
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50450413
PNG
(CHEMBL328907)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23+,27-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to p60 src SH2 domain.


Bioorg Med Chem Lett 6: 1209-1214 (1996)


Article DOI: 10.1016/0960-894X(96)00208-9
BindingDB Entry DOI: 10.7270/Q26W9B2W
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain


Bioorg Med Chem Lett 7: 1909-1914 (1997)


Article DOI: 10.1016/S0960-894X(97)00334-X
BindingDB Entry DOI: 10.7270/Q26110BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain


Bioorg Med Chem Lett 7: 1909-1914 (1997)


Article DOI: 10.1016/S0960-894X(97)00334-X
BindingDB Entry DOI: 10.7270/Q26110BP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50118657
PNG
(Ac-pYEEIE | CHEMBL2092742)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)C(Cc1ccc(OP(O)(O)=O)cc1)c1ccc2ccccc2c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C40H49N4O16P/c1-3-22(2)35(39(54)43-31(40(55)56)16-19-34(49)50)44-38(53)30(15-18-33(47)48)42-37(52)29(14-17-32(45)46)41-36(51)28(26-11-10-24-6-4-5-7-25(24)21-26)20-23-8-12-27(13-9-23)60-61(57,58)59/h4-13,21-22,28-31,35H,3,14-20H2,1-2H3,(H,41,51)(H,42,52)(H,43,54)(H,44,53)(H,45,46)(H,47,48)(H,49,50)(H,55,56)(H2,57,58,59)/t22-,28?,29-,30-,31-,35-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to p60 src SH2 domain.


Bioorg Med Chem Lett 6: 1209-1214 (1996)


Article DOI: 10.1016/0960-894X(96)00208-9
BindingDB Entry DOI: 10.7270/Q26W9B2W
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50450413
PNG
(CHEMBL328907)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23+,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Syp(N) SH2 domain block binding to PDGF receptor


Bioorg Med Chem Lett 6: 1209-1214 (1996)


Article DOI: 10.1016/0960-894X(96)00208-9
BindingDB Entry DOI: 10.7270/Q26W9B2W
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50080177
PNG
((S)-4-{(S)-2-[(S)-2-Acetylamino-3-(4-phosphonooxy-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C27H40N5O13P/c1-4-14(2)23(24(28)38)32-26(40)19(10-12-22(36)37)30-25(39)18(9-11-21(34)35)31-27(41)20(29-15(3)33)13-16-5-7-17(8-6-16)45-46(42,43)44/h5-8,14,18-20,23H,4,9-13H2,1-3H3,(H2,28,38)(H,29,33)(H,30,39)(H,31,41)(H,32,40)(H,34,35)(H,36,37)(H2,42,43,44)/t14-,18-,19-,20-,23-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Src SH2 domain


Bioorg Med Chem Lett 9: 2353-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00388-1
BindingDB Entry DOI: 10.7270/Q2JS9QZ5
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain


Bioorg Med Chem Lett 7: 1909-1914 (1997)


Article DOI: 10.1016/S0960-894X(97)00334-X
BindingDB Entry DOI: 10.7270/Q26110BP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50060735
PNG
(2-[2-(2-{2-[(S)-2-Acetylamino-3-(4-phosphonooxy-ph...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain


Bioorg Med Chem Lett 7: 1909-1914 (1997)


Article DOI: 10.1016/S0960-894X(97)00334-X
BindingDB Entry DOI: 10.7270/Q26110BP
More data for this
Ligand-Target Pair
Transcription Factor STAT3


(Mus musculus (mouse))
BDBM20271
PNG
((4S)-4-{[(1S,2S)-1-{[(1S)-1-carbamoyl-2-methylprop...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1/C36H56N7O14P/c1-18(2)16-26(40-33(50)25(38-21(6)45)17-22-9-11-23(12-10-22)57-58(54,55)56)36(53)43-15-7-8-27(43)34(51)39-24(13-14-28(46)47)32(49)42-30(20(5)44)35(52)41-29(19(3)4)31(37)48/h9-12,18-20,24-27,29-30,44H,7-8,13-17H2,1-6H3,(H2,37,48)(H,38,45)(H,39,51)(H,40,50)(H,41,52)(H,42,49)(H,46,47)(H2,54,55,56)/t20?,24-,25-,26-,27-,29-,30-/s2
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n/an/a>6.00E+3n/an/an/an/a7.822



The University of Texas at Houston



Assay Description
His10-Stat3 was expressed in Sf9 cells from a baculovirus encoding the recombinant protein. A nuclear extract of the Sf9 cells was incubated with 32P...


Bioorg Med Chem Lett 13: 633-6 (2003)


Article DOI: 10.1016/S0960-894X(02)01050-8
BindingDB Entry DOI: 10.7270/Q2K35RX1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50009185
PNG
(4-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C38H53N7O11/c1-20(2)31(37(55)40-19-30(49)50)45-38(56)32(21(3)4)44-35(53)27(15-16-29(47)48)42-36(54)28(18-23-9-7-6-8-10-23)43-33(51)22(5)41-34(52)26(39)17-24-11-13-25(46)14-12-24/h6-14,20-22,26-28,31-32,46H,15-19,39H2,1-5H3,(H,40,55)(H,41,52)(H,42,54)(H,43,51)(H,44,53)(H,45,56)(H,47,48)(H,49,50)/t22-,26-,27-,28-,31-,32-/m0/s1
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n/an/an/an/a 0.331n/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens


Bioorg Med Chem Lett 10: 2745-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00569-2
BindingDB Entry DOI: 10.7270/Q25H7HF1
More data for this
Ligand-Target Pair
Transcription Factor STAT3


(Mus musculus (mouse))
BDBM20236
PNG
((2S)-4-carbamoyl-2-{[(2S)-1-[(2S)-2-[(2S)-2-acetam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1/C27H40N5O11P/c1-15(2)13-21(26(37)32-12-4-5-22(32)25(36)30-19(27(38)39)10-11-23(28)34)31-24(35)20(29-16(3)33)14-17-6-8-18(9-7-17)43-44(40,41)42/h6-9,15,19-22H,4-5,10-14H2,1-3H3,(H2,28,34)(H,29,33)(H,30,36)(H,31,35)(H,38,39)(H2,40,41,42)/t19-,20-,21-,22-/s2
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n/an/a 748n/an/an/an/an/an/a



The University of Texas at Houston



Assay Description
Fluorescence polarization (FP) binding assay is utilizing the intrinsic property of the fluorescent probe, which will have low polarization value whe...


J Med Chem 48: 6661-70 (2005)


Article DOI: 10.1021/jm050513m
BindingDB Entry DOI: 10.7270/Q2TH8JZF
More data for this
Ligand-Target Pair
Transcription Factor STAT3


(Mus musculus (mouse))
BDBM20258
PNG
((4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-ace...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C36H58N9O15P/c1-19(2)16-26(44-36(56)27(40-20(3)47)17-21-7-9-22(10-8-21)60-61(57,58)59)35(55)41-23(6-4-5-15-37)32(52)42-24(11-13-29(38)48)33(53)43-25(12-14-30(49)50)34(54)45-28(18-46)31(39)51/h7-10,19,23-28,46H,4-6,11-18,37H2,1-3H3,(H2,38,48)(H2,39,51)(H,40,47)(H,41,55)(H,42,52)(H,43,53)(H,44,56)(H,45,54)(H,49,50)(H2,57,58,59)/t23-,24-,25-,26-,27-,28-/s2
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n/an/a 6.00E+3n/an/an/an/a7.822



The University of Texas at Houston



Assay Description
His10-Stat3 was expressed in Sf9 cells from a baculovirus encoding the recombinant protein. A nuclear extract of the Sf9 cells was incubated with 32P...


Bioorg Med Chem Lett 13: 633-6 (2003)


Article DOI: 10.1016/S0960-894X(02)01050-8
BindingDB Entry DOI: 10.7270/Q2K35RX1
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 50080177,50060735,50118657,20236,20258,20271,22596,50450413,50112966,50009146,50009185,50029335,50029329,50067647,50060520
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
v-Src SH2 Domain

(Avian leukosis virus (RSA))
BDBM22596
JPEG
((4S)-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carbamoy...)
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PC cid
PC sid
-9.53-1.22-8.317625



University College London





Proteins 67: 981-90 (2007)