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Compile Data Set for Download or QSAR

Found 104 hits with Last Name = 'botta' and Initial = 'd'   
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
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50168312
PNG
(2-{4-[(16R,20S)-18-((S)-Carbamoylmethyl)-9-carboxy...)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C3)c3ccc(cc3)C(C(O)=O)C(O)=O)ccc2c1 |t:36|
Show InChI InChI=1S/C40H47N5O10/c1-23-8-13-31-27(18-23)14-17-45(31)22-24-6-5-7-28(25-9-11-26(12-10-25)34(37(51)52)38(53)54)29(19-33(47)48)35(49)44-40(15-3-2-4-16-40)39(55)43-30(20-32(41)46)36(50)42-21-24/h5,7-14,17-18,24,28-30,34H,2-4,6,15-16,19-22H2,1H3,(H2,41,46)(H,42,50)(H,43,55)(H,44,49)(H,47,48)(H,51,52)(H,53,54)/b7-5+/t24-,28-,29+,30+/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against growth factor receptor bound protein 2


J Med Chem 48: 3945-8 (2005)


Article DOI: 10.1021/jm050059m
BindingDB Entry DOI: 10.7270/Q2V69J48
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50168318
PNG
(CHEMBL424823 | [(15R,20S)-18-Carbamoylmethyl-10-[4...)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C3)c3ccc(CP(C)(O)=O)cc3)ccc2c1 |t:36|
Show InChI InChI=1S/C39H50N5O8P/c1-25-9-14-33-29(19-25)15-18-44(33)23-27-7-6-8-30(28-12-10-26(11-13-28)24-53(2,51)52)31(20-35(46)47)36(48)43-39(16-4-3-5-17-39)38(50)42-32(21-34(40)45)37(49)41-22-27/h6,8-15,18-19,27,30-32H,3-5,7,16-17,20-24H2,1-2H3,(H2,40,45)(H,41,49)(H,42,50)(H,43,48)(H,46,47)(H,51,52)/b8-6+/t27-,30-,31+,32+/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against growth factor receptor bound protein 2


J Med Chem 48: 3945-8 (2005)


Article DOI: 10.1021/jm050059m
BindingDB Entry DOI: 10.7270/Q2V69J48
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50168317
PNG
(CHEMBL193281 | [(15R,20S)-10-[4-(Benzyl-hydroxy-ph...)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C3)c3ccc(CP(O)(=O)Cc4ccccc4)cc3)ccc2c1 |t:36|
Show InChI InChI=1S/C45H54N5O8P/c1-30-13-18-39-35(23-30)19-22-50(39)27-33-11-8-12-36(34-16-14-32(15-17-34)29-59(57,58)28-31-9-4-2-5-10-31)37(24-41(52)53)42(54)49-45(20-6-3-7-21-45)44(56)48-38(25-40(46)51)43(55)47-26-33/h2,4-5,8-10,12-19,22-23,33,36-38H,3,6-7,11,20-21,24-29H2,1H3,(H2,46,51)(H,47,55)(H,48,56)(H,49,54)(H,52,53)(H,57,58)/b12-8+/t33-,36-,37+,38+/m1/s1
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n/an/a 8.40n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against growth factor receptor bound protein 2


J Med Chem 48: 3945-8 (2005)


Article DOI: 10.1021/jm050059m
BindingDB Entry DOI: 10.7270/Q2V69J48
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50168316
PNG
(CHEMBL263328 | N-{4-[(7S,14R,18S)-18-Carbamoylmeth...)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C3)c3ccc(NC(=O)C(O)=O)cc3)ccc2c1 |t:36|
Show InChI InChI=1S/C39H46N6O9/c1-23-8-13-31-26(18-23)14-17-45(31)22-24-6-5-7-28(25-9-11-27(12-10-25)42-36(51)37(52)53)29(19-33(47)48)34(49)44-39(15-3-2-4-16-39)38(54)43-30(20-32(40)46)35(50)41-21-24/h5,7-14,17-18,24,28-30H,2-4,6,15-16,19-22H2,1H3,(H2,40,46)(H,41,50)(H,42,51)(H,43,54)(H,44,49)(H,47,48)(H,52,53)/b7-5+/t24-,28-,29+,30+/m1/s1
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n/an/a 8.80n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against growth factor receptor bound protein 2


J Med Chem 48: 3945-8 (2005)


Article DOI: 10.1021/jm050059m
BindingDB Entry DOI: 10.7270/Q2V69J48
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50139762
PNG
(CHEMBL349373 | [(16R,20S)-18-((S)-Carbamoylmethyl)...)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C3)c3ccc(CP(O)(O)=O)cc3)ccc2c1 |t:36|
Show InChI InChI=1S/C38H48N5O9P/c1-24-8-13-32-28(18-24)14-17-43(32)22-26-6-5-7-29(27-11-9-25(10-12-27)23-53(50,51)52)30(19-34(45)46)35(47)42-38(15-3-2-4-16-38)37(49)41-31(20-33(39)44)36(48)40-21-26/h5,7-14,17-18,26,29-31H,2-4,6,15-16,19-23H2,1H3,(H2,39,44)(H,40,48)(H,41,49)(H,42,47)(H,45,46)(H2,50,51,52)/b7-5+/t26-,29-,30+,31+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against growth factor receptor bound protein 2


J Med Chem 48: 3945-8 (2005)


Article DOI: 10.1021/jm050059m
BindingDB Entry DOI: 10.7270/Q2V69J48
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50168314
PNG
(CHEMBL193015 | [(7S,14R,18S)-18-Carbamoylmethyl-10...)
Show SMILES Cc1ccc2n(C[C@H]3CNC(=O)[C@H](CC(N)=O)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C3)c3ccc(CC(O)=O)cc3)ccc2c1 |t:36|
Show InChI InChI=1S/C39H47N5O8/c1-24-8-13-32-28(18-24)14-17-44(32)23-26-6-5-7-29(27-11-9-25(10-12-27)19-34(46)47)30(20-35(48)49)36(50)43-39(15-3-2-4-16-39)38(52)42-31(21-33(40)45)37(51)41-22-26/h5,7-14,17-18,26,29-31H,2-4,6,15-16,19-23H2,1H3,(H2,40,45)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,48,49)/b7-5+/t26-,29-,30+,31+/m1/s1
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n/an/a 22.5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against growth factor receptor bound protein 2


J Med Chem 48: 3945-8 (2005)


Article DOI: 10.1021/jm050059m
BindingDB Entry DOI: 10.7270/Q2V69J48
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase [1-303]


(Schistosoma mansoni)
BDBM65496
PNG
(SmNACE inhibitor, 2)
Show SMILES Cc1occc1C(=O)N\N=C\c1cc(Cl)ccc1O
Show InChI InChI=1S/C13H11ClN2O3/c1-8-11(4-5-19-8)13(18)16-15-7-9-6-10(14)2-3-12(9)17/h2-7,17H,1H3,(H,16,18)/b15-7+
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n/an/a 33n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase


(Schistosoma mansoni)
BDBM65496
PNG
(SmNACE inhibitor, 2)
Show SMILES Cc1occc1C(=O)N\N=C\c1cc(Cl)ccc1O
Show InChI InChI=1S/C13H11ClN2O3/c1-8-11(4-5-19-8)13(18)16-15-7-9-6-10(14)2-3-12(9)17/h2-7,17H,1H3,(H,16,18)/b15-7+
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n/an/a 126n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50161466
PNG
((R)-N-(1-{(S)-2-Carbamoyl-1-[2-(7-nitro-benzo[1,2,...)
Show SMILES NC(=O)CC(NC(=O)C1(CCCCC1)NC(=O)C(CC(O)=O)Cc1ccc(C[P+](O)(O)[O-])cc1)C(=O)NCCNc1ccc([N+]([O-])=O)c2n[o+][n-]c12
Show InChI InChI=1S/C31H39N8O12P/c32-24(40)16-22(29(44)34-13-12-33-21-8-9-23(39(46)47)27-26(21)37-51-38-27)35-30(45)31(10-2-1-3-11-31)36-28(43)20(15-25(41)42)14-18-4-6-19(7-5-18)17-52(48,49)50/h4-9,20,22,33H,1-3,10-17H2,(H2,32,40)(H,34,44)(H,35,45)(H,36,43)(H,41,42)(H2,48,49,50)
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n/an/a 167n/an/an/an/an/an/a



NIH

Curated by ChEMBL


Assay Description
Apparent dissociation constant for human growth factor receptor bound protein 2


Bioorg Med Chem Lett 15: 1385-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.017
BindingDB Entry DOI: 10.7270/Q22R3R59
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase [1-303]


(Schistosoma mansoni)
BDBM65499
PNG
(Zn(II) complex of 2)
Show SMILES CC1OCCC1C1NN2Cc3cc(C)ccc3O[Zn+]2O1
Show InChI InChI=1S/C14H20N2O3.Zn/c1-9-3-4-13(17)11(7-9)8-15-16-14(18)12-5-6-19-10(12)2;/h3-4,7,10,12,14,16-17H,5-6,8H2,1-2H3;/q-2;+4/p-1
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n/an/a 330n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50292725
PNG
(9-(2,3-dichlorophenyl)-2,6,7-trihydroxy-3H-xanthen...)
Show SMILES Oc1cc2oc3cc(=O)c(O)cc3c(-c3cccc(Cl)c3Cl)c2cc1O |(2.89,4.8,;1.56,4.02,;.23,4.78,;-1.09,4.02,;-2.42,4.8,;-3.75,4.02,;-5.08,4.78,;-6.42,4.02,;-7.75,4.79,;-6.42,2.48,;-7.75,1.71,;-5.08,1.7,;-3.75,2.48,;-2.42,1.71,;-2.42,.17,;-3.76,-.6,;-3.76,-2.14,;-2.43,-2.91,;-1.09,-2.13,;.25,-2.9,;-1.09,-.59,;.24,.18,;-1.09,2.48,;.23,1.71,;1.57,2.48,;2.9,1.71,)|
Show InChI InChI=1S/C19H10Cl2O5/c20-11-3-1-2-8(19(11)21)18-9-4-12(22)14(24)6-16(9)26-17-7-15(25)13(23)5-10(17)18/h1-7,22-24H
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n/an/a 675n/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Met by electrochemiluminescent two-site immunoassay


J Med Chem 52: 943-51 (2009)


Article DOI: 10.1021/jm800791f
BindingDB Entry DOI: 10.7270/Q2CN73XK
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase [1-303]


(Schistosoma mansoni)
BDBM65500
PNG
(SmNACE inhibitor, 3)
Show SMILES O=C(Nc1nc(=O)c2ccccc2s1)c1ccco1
Show InChI InChI=1S/C13H8N2O3S/c16-11-8-4-1-2-6-10(8)19-13(14-11)15-12(17)9-5-3-7-18-9/h1-7H,(H,14,15,16,17)
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n/an/a 2.20E+3n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276388
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C28H43N6O10P/c1-5-6-13-34(16-25(37)32-22(26(30)38)14-17(2)3)28(40)21(11-12-24(29)36)33-27(39)23(31-18(4)35)15-19-7-9-20(10-8-19)44-45(41,42)43/h5,7-10,17,21-23H,1,6,11-16H2,2-4H3,(H2,29,36)(H2,30,38)(H,31,35)(H,32,37)(H,33,39)(H2,41,42,43)/t21-,22-,23-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276339
PNG
(4-((2S,5S,11S,14S)-2-acetamido-5-(3-amino-3-oxopro...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)NCCC=C |r|
Show InChI InChI=1S/C35H54N7O12P/c1-6-8-16-37-32(47)29(21-43)41-33(48)27(18-22(3)4)39-31(46)20-42(17-9-7-2)35(50)26(14-15-30(36)45)40-34(49)28(38-23(5)44)19-24-10-12-25(13-11-24)54-55(51,52)53/h6-7,10-13,22,26-29,43H,1-2,8-9,14-21H2,3-5H3,(H2,36,45)(H,37,47)(H,38,44)(H,39,46)(H,40,49)(H,41,48)(H2,51,52,53)/t26-,27-,28-,29-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276387
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C28H45N6O10P/c1-5-6-13-34(16-25(37)32-22(26(30)38)14-17(2)3)28(40)21(11-12-24(29)36)33-27(39)23(31-18(4)35)15-19-7-9-20(10-8-19)44-45(41,42)43/h7-10,17,21-23H,5-6,11-16H2,1-4H3,(H2,29,36)(H2,30,38)(H,31,35)(H,32,37)(H,33,39)(H2,41,42,43)/t21-,22-,23-/m0/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276396
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C29H47N6O10P/c1-5-6-7-14-35(17-26(38)33-23(27(31)39)15-18(2)3)29(41)22(12-13-25(30)37)34-28(40)24(32-19(4)36)16-20-8-10-21(11-9-20)45-46(42,43)44/h8-11,18,22-24H,5-7,12-17H2,1-4H3,(H2,30,37)(H2,31,39)(H,32,36)(H,33,38)(H,34,40)(H2,42,43,44)/t22-,23-,24-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276346
PNG
(4-((2S,5S,11S)-2-acetamido-5-(3-amino-3-oxopropyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NCCC=C |r|
Show InChI InChI=1S/C32H49N6O10P/c1-6-8-16-34-30(42)26(18-21(3)4)36-29(41)20-38(17-9-7-2)32(44)25(14-15-28(33)40)37-31(43)27(35-22(5)39)19-23-10-12-24(13-11-23)48-49(45,46)47/h6-7,10-13,21,25-27H,1-2,8-9,14-20H2,3-5H3,(H2,33,40)(H,34,42)(H,35,39)(H,36,41)(H,37,43)(H2,45,46,47)/t25-,26-,27-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276402
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCCCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C30H47N6O10P/c1-5-6-7-8-15-36(18-27(39)34-24(28(32)40)16-19(2)3)30(42)23(13-14-26(31)38)35-29(41)25(33-20(4)37)17-21-9-11-22(12-10-21)46-47(43,44)45/h5,9-12,19,23-25H,1,6-8,13-18H2,2-4H3,(H2,31,38)(H2,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t23-,24-,25-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276397
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C29H45N6O10P/c1-5-6-7-14-35(17-26(38)33-23(27(31)39)15-18(2)3)29(41)22(12-13-25(30)37)34-28(40)24(32-19(4)36)16-20-8-10-21(11-9-20)45-46(42,43)44/h5,8-11,18,22-24H,1,6-7,12-17H2,2-4H3,(H2,30,37)(H2,31,39)(H,32,36)(H,33,38)(H,34,40)(H2,42,43,44)/t22-,23-,24-/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276391
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C29H47N6O10P/c1-17(2)12-13-35(16-26(38)33-23(27(31)39)14-18(3)4)29(41)22(10-11-25(30)37)34-28(40)24(32-19(5)36)15-20-6-8-21(9-7-20)45-46(42,43)44/h6-9,17-18,22-24H,10-16H2,1-5H3,(H2,30,37)(H2,31,39)(H,32,36)(H,33,38)(H,34,40)(H2,42,43,44)/t22-,23-,24-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276398
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCC#CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C29H43N6O10P/c1-5-6-7-14-35(17-26(38)33-23(27(31)39)15-18(2)3)29(41)22(12-13-25(30)37)34-28(40)24(32-19(4)36)16-20-8-10-21(11-9-20)45-46(42,43)44/h8-11,18,22-24H,5,12-17H2,1-4H3,(H2,30,37)(H2,31,39)(H,32,36)(H,33,38)(H,34,40)(H2,42,43,44)/t22-,23-,24-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276389
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)C[C@H](NC(=O)CN(Cc1ccccc1)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C31H43N6O10P/c1-19(2)15-25(29(33)41)35-28(40)18-37(17-22-7-5-4-6-8-22)31(43)24(13-14-27(32)39)36-30(42)26(34-20(3)38)16-21-9-11-23(12-10-21)47-48(44,45)46/h4-12,19,24-26H,13-18H2,1-3H3,(H2,32,39)(H2,33,41)(H,34,38)(H,35,40)(H,36,42)(H2,44,45,46)/t24-,25-,26-/m0/s1
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n/an/a 1.89E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276384
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C26H41N6O10P/c1-5-32(14-23(35)30-20(24(28)36)12-15(2)3)26(38)19(10-11-22(27)34)31-25(37)21(29-16(4)33)13-17-6-8-18(9-7-17)42-43(39,40)41/h6-9,15,19-21H,5,10-14H2,1-4H3,(H2,27,34)(H2,28,36)(H,29,33)(H,30,35)(H,31,37)(H2,39,40,41)/t19-,20-,21-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase


(Schistosoma mansoni)
BDBM65500
PNG
(SmNACE inhibitor, 3)
Show SMILES O=C(Nc1nc(=O)c2ccccc2s1)c1ccco1
Show InChI InChI=1S/C13H8N2O3S/c16-11-8-4-1-2-6-10(8)19-13(14-11)15-12(17)9-5-3-7-18-9/h1-7H,(H,14,15,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276401
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C30H49N6O10P/c1-5-6-7-8-15-36(18-27(39)34-24(28(32)40)16-19(2)3)30(42)23(13-14-26(31)38)35-29(41)25(33-20(4)37)17-21-9-11-22(12-10-21)46-47(43,44)45/h9-12,19,23-25H,5-8,13-18H2,1-4H3,(H2,31,38)(H2,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t23-,24-,25-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276393
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCCC(F)(F)F)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C28H42F3N6O10P/c1-16(2)13-21(25(33)41)35-24(40)15-37(12-4-11-28(29,30)31)27(43)20(9-10-23(32)39)36-26(42)22(34-17(3)38)14-18-5-7-19(8-6-18)47-48(44,45)46/h5-8,16,20-22H,4,9-15H2,1-3H3,(H2,32,39)(H2,33,41)(H,34,38)(H,35,40)(H,36,42)(H2,44,45,46)/t20-,21-,22-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276385
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C27H43N6O10P/c1-5-12-33(15-24(36)31-21(25(29)37)13-16(2)3)27(39)20(10-11-23(28)35)32-26(38)22(30-17(4)34)14-18-6-8-19(9-7-18)43-44(40,41)42/h6-9,16,20-22H,5,10-15H2,1-4H3,(H2,28,35)(H2,29,37)(H,30,34)(H,31,36)(H,32,38)(H2,40,41,42)/t20-,21-,22-/m0/s1
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n/an/a 2.57E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276386
PNG
(4-((S)-2-acetamido-3-((S)-1-(allyl(2-((S)-1-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C27H41N6O10P/c1-5-12-33(15-24(36)31-21(25(29)37)13-16(2)3)27(39)20(10-11-23(28)35)32-26(38)22(30-17(4)34)14-18-6-8-19(9-7-18)43-44(40,41)42/h5-9,16,20-22H,1,10-15H2,2-4H3,(H2,28,35)(H2,29,37)(H,30,34)(H,31,36)(H,32,38)(H2,40,41,42)/t20-,21-,22-/m0/s1
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n/an/a 2.66E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276395
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C30H49N6O10P/c1-18(2)7-6-14-36(17-27(39)34-24(28(32)40)15-19(3)4)30(42)23(12-13-26(31)38)35-29(41)25(33-20(5)37)16-21-8-10-22(11-9-21)46-47(43,44)45/h8-11,18-19,23-25H,6-7,12-17H2,1-5H3,(H2,31,38)(H2,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t23-,24-,25-/m0/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50292727
PNG
(CHEMBL514624 | N-(4-chlorophenyl)-1,3,6-trimethyl-...)
Show SMILES CN1C(C(C(=O)Nc2ccc(Cl)cc2)=C(C)N(C)C1=S)c1cccc(c1)C(F)(F)F |t:14|
Show InChI InChI=1S/C21H19ClF3N3OS/c1-12-17(19(29)26-16-9-7-15(22)8-10-16)18(28(3)20(30)27(12)2)13-5-4-6-14(11-13)21(23,24)25/h4-11,18H,1-3H3,(H,26,29)
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n/an/a 3.00E+4n/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Met in HGF-stimulated human B5/589 cells by electrochemiluminescent two-site immunoassay


J Med Chem 52: 943-51 (2009)


Article DOI: 10.1021/jm800791f
BindingDB Entry DOI: 10.7270/Q2CN73XK
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50292725
PNG
(9-(2,3-dichlorophenyl)-2,6,7-trihydroxy-3H-xanthen...)
Show SMILES Oc1cc2oc3cc(=O)c(O)cc3c(-c3cccc(Cl)c3Cl)c2cc1O |(2.89,4.8,;1.56,4.02,;.23,4.78,;-1.09,4.02,;-2.42,4.8,;-3.75,4.02,;-5.08,4.78,;-6.42,4.02,;-7.75,4.79,;-6.42,2.48,;-7.75,1.71,;-5.08,1.7,;-3.75,2.48,;-2.42,1.71,;-2.42,.17,;-3.76,-.6,;-3.76,-2.14,;-2.43,-2.91,;-1.09,-2.13,;.25,-2.9,;-1.09,-.59,;.24,.18,;-1.09,2.48,;.23,1.71,;1.57,2.48,;2.9,1.71,)|
Show InChI InChI=1S/C19H10Cl2O5/c20-11-3-1-2-8(19(11)21)18-9-4-12(22)14(24)6-16(9)26-17-7-15(25)13(23)5-10(17)18/h1-7,22-24H
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n/an/a 3.00E+4n/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Met in HGF-stimulated human B5/589 cells by electrochemiluminescent two-site immunoassay


J Med Chem 52: 943-51 (2009)


Article DOI: 10.1021/jm800791f
BindingDB Entry DOI: 10.7270/Q2CN73XK
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276399
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCOCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C28H45N6O11P/c1-5-44-13-12-34(16-25(37)32-22(26(30)38)14-17(2)3)28(40)21(10-11-24(29)36)33-27(39)23(31-18(4)35)15-19-6-8-20(9-7-19)45-46(41,42)43/h6-9,17,21-23H,5,10-16H2,1-4H3,(H2,29,36)(H2,30,38)(H,31,35)(H,32,37)(H,33,39)(H2,41,42,43)/t21-,22-,23-/m0/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276400
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CCSCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C28H45N6O10PS/c1-5-46-13-12-34(16-25(37)32-22(26(30)38)14-17(2)3)28(40)21(10-11-24(29)36)33-27(39)23(31-18(4)35)15-19-6-8-20(9-7-19)44-45(41,42)43/h6-9,17,21-23H,5,10-16H2,1-4H3,(H2,29,36)(H2,30,38)(H,31,35)(H,32,37)(H,33,39)(H2,41,42,43)/t21-,22-,23-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276392
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCCCF)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C28H44FN6O10P/c1-17(2)14-22(26(31)39)33-25(38)16-35(13-5-4-12-29)28(41)21(10-11-24(30)37)34-27(40)23(32-18(3)36)15-19-6-8-20(9-7-19)45-46(42,43)44/h6-9,17,21-23H,4-5,10-16H2,1-3H3,(H2,30,37)(H2,31,39)(H,32,36)(H,33,38)(H,34,40)(H2,42,43,44)/t21-,22-,23-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276336
PNG
(4-((2S,5S,11S,14S)-2-(N-allylacetamido)-5-(3-amino...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)N(CC=C)C(C)=O)C(=O)N[C@@H](CO)C(=O)NCC=C |r|
Show InChI InChI=1S/C33H50N7O12P/c1-6-14-35-31(46)26(19-41)39-32(47)25(16-20(3)4)37-29(44)18-36-30(45)24(12-13-28(34)43)38-33(48)27(40(15-7-2)21(5)42)17-22-8-10-23(11-9-22)52-53(49,50)51/h6-11,20,24-27,41H,1-2,12-19H2,3-5H3,(H2,34,43)(H,35,46)(H,36,45)(H,37,44)(H,38,48)(H,39,47)(H2,49,50,51)/t24-,25-,26-,27-/m0/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50292726
PNG
(1-benzyl-5-((5-chloro-2-hydroxyphenylamino)methyle...)
Show SMILES CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)C1=CNc1cc(Cl)ccc1O |w:18.20,c:1|
Show InChI InChI=1S/C21H16ClN3O3/c1-13-16(10-23)20(27)25(12-14-5-3-2-4-6-14)21(28)17(13)11-24-18-9-15(22)7-8-19(18)26/h2-9,11,24,26H,12H2,1H3
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n/an/a 4.30E+4n/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Met by electrochemiluminescent two-site immunoassay


J Med Chem 52: 943-51 (2009)


Article DOI: 10.1021/jm800791f
BindingDB Entry DOI: 10.7270/Q2CN73XK
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276403
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CCCCC#N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O |r|
Show InChI InChI=1S/C29H44N7O10P/c1-18(2)15-23(27(32)40)34-26(39)17-36(14-6-4-5-13-30)29(42)22(11-12-25(31)38)35-28(41)24(33-19(3)37)16-20-7-9-21(10-8-20)46-47(43,44)45/h7-10,18,22-24H,4-6,11-12,14-17H2,1-3H3,(H2,31,38)(H2,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t22-,23-,24-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276342
PNG
(4-((2S,5S,11S)-2-acetamido-7-allyl-5-(3-amino-3-ox...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C30H45N6O10P/c1-6-14-32-28(40)24(16-19(3)4)34-27(39)18-36(15-7-2)30(42)23(12-13-26(31)38)35-29(41)25(33-20(5)37)17-21-8-10-22(11-9-21)46-47(43,44)45/h6-11,19,23-25H,1-2,12-18H2,3-5H3,(H2,31,38)(H,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t23-,24-,25-/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276335
PNG
(4-((2S,5S,11S,14S)-2-acetamido-7-allyl-5-(3-amino-...)
Show SMILES CC(C)C[C@H](NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)NCC=C |r|
Show InChI InChI=1S/C33H50N7O12P/c1-6-14-35-30(45)27(19-41)39-31(46)25(16-20(3)4)37-29(44)18-40(15-7-2)33(48)24(12-13-28(34)43)38-32(47)26(36-21(5)42)17-22-8-10-23(11-9-22)52-53(49,50)51/h6-11,20,24-27,41H,1-2,12-19H2,3-5H3,(H2,34,43)(H,35,45)(H,36,42)(H,37,44)(H,38,47)(H,39,46)(H2,49,50,51)/t24-,25-,26-,27-/m0/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50292726
PNG
(1-benzyl-5-((5-chloro-2-hydroxyphenylamino)methyle...)
Show SMILES CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)C1=CNc1cc(Cl)ccc1O |w:18.20,c:1|
Show InChI InChI=1S/C21H16ClN3O3/c1-13-16(10-23)20(27)25(12-14-5-3-2-4-6-14)21(28)17(13)11-24-18-9-15(22)7-8-19(18)26/h2-9,11,24,26H,12H2,1H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Met in HGF-stimulated human B5/589 cells by electrochemiluminescent two-site immunoassay


J Med Chem 52: 943-51 (2009)


Article DOI: 10.1021/jm800791f
BindingDB Entry DOI: 10.7270/Q2CN73XK
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276394
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES COCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C27H43N6O11P/c1-16(2)13-21(25(29)37)31-24(36)15-33(11-12-43-4)27(39)20(9-10-23(28)35)32-26(38)22(30-17(3)34)14-18-5-7-19(8-6-18)44-45(40,41)42/h5-8,16,20-22H,9-15H2,1-4H3,(H2,28,35)(H2,29,37)(H,30,34)(H,31,36)(H,32,38)(H2,40,41,42)/t20-,21-,22-/m0/s1
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n/an/a 5.60E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase


(Schistosoma mansoni)
BDBM65495
PNG
(SmNACE inhibitor, 1)
Show SMILES Cc1occc1C(=O)N\N=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C13H12N2O4/c1-8-10(4-5-19-8)13(18)15-14-7-9-2-3-11(16)12(17)6-9/h2-7,16-17H,1H3,(H,15,18)/b14-7+
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n/an/a 6.90E+4n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276341
PNG
(4-((2S,5S,11S)-2-acetamido-10-allyl-5-(3-amino-3-o...)
Show SMILES CC(C)C[C@H](N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C30H45N6O10P/c1-6-14-32-30(42)25(16-19(3)4)36(15-7-2)27(39)18-33-28(40)23(12-13-26(31)38)35-29(41)24(34-20(5)37)17-21-8-10-22(11-9-21)46-47(43,44)45/h6-11,19,23-25H,1-2,12-18H2,3-5H3,(H2,31,38)(H,32,42)(H,33,40)(H,34,37)(H,35,41)(H2,43,44,45)/t23-,24-,25-/m0/s1
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n/an/a 8.10E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276390
PNG
(4-((S)-2-acetamido-3-((S)-5-amino-1-((2-((S)-1-ami...)
Show SMILES CC#CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O |r|
Show InChI InChI=1S/C28H41N6O10P/c1-5-6-13-34(16-25(37)32-22(26(30)38)14-17(2)3)28(40)21(11-12-24(29)36)33-27(39)23(31-18(4)35)15-19-7-9-20(10-8-19)44-45(41,42)43/h7-10,17,21-23H,11-16H2,1-4H3,(H2,29,36)(H2,30,38)(H,31,35)(H,32,37)(H,33,39)(H2,41,42,43)/t21-,22-,23-/m0/s1
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n/an/a 8.30E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276344
PNG
(4-((2S,5S,11S)-2-acetamido-5-(3-amino-3-oxopropyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NCCC=C |r|
Show InChI InChI=1S/C28H43N6O10P/c1-5-6-13-30-27(39)22(14-17(2)3)33-25(37)16-31-26(38)21(11-12-24(29)36)34-28(40)23(32-18(4)35)15-19-7-9-20(10-8-19)44-45(41,42)43/h5,7-10,17,21-23H,1,6,11-16H2,2-4H3,(H2,29,36)(H,30,39)(H,31,38)(H,32,35)(H,33,37)(H,34,40)(H2,41,42,43)/t21-,22-,23-/m0/s1
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n/an/a 8.40E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276345
PNG
(4-((2S,5S,11S)-2-acetamido-5-(3-amino-3-oxopropyl)...)
Show SMILES CC(C)C[C@H](N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NCCC=C |r|
Show InChI InChI=1S/C32H49N6O10P/c1-6-8-16-34-32(44)27(18-21(3)4)38(17-9-7-2)29(41)20-35-30(42)25(14-15-28(33)40)37-31(43)26(36-22(5)39)19-23-10-12-24(13-11-23)48-49(45,46)47/h6-7,10-13,21,25-27H,1-2,8-9,14-20H2,3-5H3,(H2,33,40)(H,34,44)(H,35,42)(H,36,39)(H,37,43)(H2,45,46,47)/t25-,26-,27-/m0/s1
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n/an/a 8.40E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase [1-303]


(Schistosoma mansoni)
BDBM65495
PNG
(SmNACE inhibitor, 1)
Show SMILES Cc1occc1C(=O)N\N=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C13H12N2O4/c1-8-10(4-5-19-8)13(18)15-14-7-9-2-3-11(16)12(17)6-9/h2-7,16-17H,1H3,(H,15,18)/b14-7+
MMDB

UniProtKB/TrEMBL

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Article
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n/an/a 8.80E+4n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276338
PNG
(4-((2S,5S,11S,14S)-2-acetamido-5-(3-amino-3-oxopro...)
Show SMILES CC(C)C[C@H](N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)NCCC=C |r|
Show InChI InChI=1S/C35H54N7O12P/c1-6-8-16-37-33(48)28(21-43)41-35(50)29(18-22(3)4)42(17-9-7-2)31(46)20-38-32(47)26(14-15-30(36)45)40-34(49)27(39-23(5)44)19-24-10-12-25(13-11-24)54-55(51,52)53/h6-7,10-13,22,26-29,43H,1-2,8-9,14-21H2,3-5H3,(H2,36,45)(H,37,48)(H,38,47)(H,39,44)(H,40,49)(H,41,50)(H2,51,52,53)/t26-,27-,28-,29-/m0/s1
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n/an/a 8.90E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276340
PNG
(4-((2S,5S,11S)-2-acetamido-5-(3-amino-3-oxopropyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C27H41N6O10P/c1-5-12-29-26(38)21(13-16(2)3)32-24(36)15-30-25(37)20(10-11-23(28)35)33-27(39)22(31-17(4)34)14-18-6-8-19(9-7-18)43-44(40,41)42/h5-9,16,20-22H,1,10-15H2,2-4H3,(H2,28,35)(H,29,38)(H,30,37)(H,31,34)(H,32,36)(H,33,39)(H2,40,41,42)/t20-,21-,22-/m0/s1
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n/an/a 9.10E+4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
SHC-transforming protein 1


(Homo sapiens (Human))
BDBM50276337
PNG
(4-((2S,5S,11S,14S)-2-acetamido-5-(3-amino-3-oxopro...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)NCCC=C |r|
Show InChI InChI=1S/C31H48N7O12P/c1-5-6-13-33-29(44)25(17-39)38-30(45)23(14-18(2)3)36-27(42)16-34-28(43)22(11-12-26(32)41)37-31(46)24(35-19(4)40)15-20-7-9-21(10-8-20)50-51(47,48)49/h5,7-10,18,22-25,39H,1,6,11-17H2,2-4H3,(H2,32,41)(H,33,44)(H,34,43)(H,35,40)(H,36,42)(H,37,46)(H,38,45)(H2,47,48,49)/t22-,23-,24-,25-/m0/s1
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n/an/a 1.65E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain (unknown origin) by f...


J Med Chem 52: 1612-8 (2009)


Article DOI: 10.1021/jm800789h
BindingDB Entry DOI: 10.7270/Q2XP74TZ
More data for this
Ligand-Target Pair
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