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PubMed code 11425533

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101077
PNG
((1S,4S)-2-((S)-2-{(S)-2-[2-Amino-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](N)Cc1ccc(OP(O)(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C25H37N4O13P/c1-3-13(2)21(25(37)38)29-24(36)18(9-11-20(32)33)28-23(35)17(8-10-19(30)31)27-22(34)16(26)12-14-4-6-15(7-5-14)42-43(39,40)41/h4-7,13,16-18,21H,3,8-12,26H2,1-2H3,(H,27,34)(H,28,35)(H,29,36)(H,30,31)(H,32,33)(H,37,38)(H2,39,40,41)/t13-,16-,17-,18-,21-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for wild type Src SH2 domain using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101077
PNG
((1S,4S)-2-((S)-2-{(S)-2-[2-Amino-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](N)Cc1ccc(OP(O)(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C25H37N4O13P/c1-3-13(2)21(25(37)38)29-24(36)18(9-11-20(32)33)28-23(35)17(8-10-19(30)31)27-22(34)16(26)12-14-4-6-15(7-5-14)42-43(39,40)41/h4-7,13,16-18,21H,3,8-12,26H2,1-2H3,(H,27,34)(H,28,35)(H,29,36)(H,30,31)(H,32,33)(H,37,38)(H2,39,40,41)/t13-,16-,17-,18-,21-/m0/s1
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n/an/a 1.33E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human mast cells


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101081
PNG
((S)-4-((S)-2-{2-Acetylamino-3-[4-(2-methoxycarbony...)
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(cc1)C(=O)C(=O)C(=O)OC)NC(C)=O)C(N)=O
Show InChI InChI=1S/C31H41N5O13/c1-5-15(2)24(27(32)44)36-29(46)20(11-13-23(40)41)34-28(45)19(10-12-22(38)39)35-30(47)21(33-16(3)37)14-17-6-8-18(9-7-17)25(42)26(43)31(48)49-4/h6-9,15,19-21,24H,5,10-14H2,1-4H3,(H2,32,44)(H,33,37)(H,34,45)(H,35,47)(H,36,46)(H,38,39)(H,40,41)/t15-,19-,20-,21?,24-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human mast cells


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101078
PNG
((S)-4-{2-Acetylamino-3-[4-(2-methoxycarbonyl-2-oxo...)
Show SMILES COC(=O)C(=O)C(=O)c1ccc(CC(NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O)cc1
Show InChI InChI=1S/C30H41N5O12/c1-14(2)12-20(26(31)42)34-29(45)23(15(3)36)35-27(43)19(10-11-22(38)39)33-28(44)21(32-16(4)37)13-17-6-8-18(9-7-17)24(40)25(41)30(46)47-5/h6-9,14-15,19-21,23,36H,10-13H2,1-5H3,(H2,31,42)(H,32,37)(H,33,44)(H,34,45)(H,35,43)(H,38,39)/t15-,19+,20+,21?,23+/m1/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human mast cells


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101079
PNG
(4-((S)-1-Carbamoyl-2-methyl-butylcarbamoyl)-4-((S)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cccc(c1)C(=O)C(O)(O)C(=O)OC)C(N)=O
Show InChI InChI=1S/C29H40N4O13/c1-4-15(2)23(25(30)40)33-27(42)19(10-13-22(37)38)32-26(41)18(9-12-21(35)36)31-20(34)11-8-16-6-5-7-17(14-16)24(39)29(44,45)28(43)46-3/h5-7,14-15,18-19,23,44-45H,4,8-13H2,1-3H3,(H2,30,40)(H,31,34)(H,32,41)(H,33,42)(H,35,36)(H,37,38)/t15-,18-,19-,23-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for wild type Src SH2 domain using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101083
PNG
((S)-4-((1S,2S)-1-Carbamoyl-2-methyl-butylcarbamoyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)C(=O)C(O)(O)C(=O)OC)C(N)=O
Show InChI InChI=1S/C29H40N4O13/c1-4-15(2)23(25(30)40)33-27(42)19(11-14-22(37)38)32-26(41)18(10-13-21(35)36)31-20(34)12-7-16-5-8-17(9-6-16)24(39)29(44,45)28(43)46-3/h5-6,8-9,15,18-19,23,44-45H,4,7,10-14H2,1-3H3,(H2,30,40)(H,31,34)(H,32,41)(H,33,42)(H,35,36)(H,37,38)/t15-,18-,19-,23-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human mast cells


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101080
PNG
(2,2-Dihydroxy-3-oxo-3-phenyl-propionic acid methyl...)
Show SMILES COC(=O)C(O)(O)C(=O)c1ccccc1
Show InChI InChI=1S/C10H10O5/c1-15-9(12)10(13,14)8(11)7-5-3-2-4-6-7/h2-6,13-14H,1H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for wild type Src SH2 domain using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101082
PNG
(3-(2-{(S)-1-[(S)-1-((S)-(S)-1-Carbamoyl-2-methyl-b...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cccc(c1)C(O)=O)C(N)=O
Show InChI InChI=1S/C26H36N4O10/c1-3-14(2)22(23(27)36)30-25(38)18(9-12-21(34)35)29-24(37)17(8-11-20(32)33)28-19(31)10-7-15-5-4-6-16(13-15)26(39)40/h4-6,13-14,17-18,22H,3,7-12H2,1-2H3,(H2,27,36)(H,28,31)(H,29,37)(H,30,38)(H,32,33)(H,34,35)(H,39,40)/t14-,17-,18-,22-/m0/s1
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n/an/a 2.50E+5n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for wild type Src SH2 domain using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101079
PNG
(4-((S)-1-Carbamoyl-2-methyl-butylcarbamoyl)-4-((S)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1cccc(c1)C(=O)C(O)(O)C(=O)OC)C(N)=O
Show InChI InChI=1S/C29H40N4O13/c1-4-15(2)23(25(30)40)33-27(42)19(10-13-22(37)38)32-26(41)18(9-12-21(35)36)31-20(34)11-8-16-6-5-7-17(14-16)24(39)29(44,45)28(43)46-3/h5-7,14-15,18-19,23,44-45H,4,8-13H2,1-3H3,(H2,30,40)(H,31,34)(H,32,41)(H,33,42)(H,35,36)(H,37,38)/t15-,18-,19-,23-/m0/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human mast cells


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101081
PNG
((S)-4-((S)-2-{2-Acetylamino-3-[4-(2-methoxycarbony...)
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(cc1)C(=O)C(=O)C(=O)OC)NC(C)=O)C(N)=O
Show InChI InChI=1S/C31H41N5O13/c1-5-15(2)24(27(32)44)36-29(46)20(11-13-23(40)41)34-28(45)19(10-12-22(38)39)35-30(47)21(33-16(3)37)14-17-6-8-18(9-7-17)25(42)26(43)31(48)49-4/h6-9,15,19-21,24H,5,10-14H2,1-4H3,(H2,32,44)(H,33,37)(H,34,45)(H,35,47)(H,36,46)(H,38,39)(H,40,41)/t15-,19-,20-,21?,24-/m0/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Cys188Ala Src SH2 domain mutant using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101080
PNG
(2,2-Dihydroxy-3-oxo-3-phenyl-propionic acid methyl...)
Show SMILES COC(=O)C(O)(O)C(=O)c1ccccc1
Show InChI InChI=1S/C10H10O5/c1-15-9(12)10(13,14)8(11)7-5-3-2-4-6-7/h2-6,13-14H,1H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Cys188Ala Src SH2 domain mutant using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101078
PNG
((S)-4-{2-Acetylamino-3-[4-(2-methoxycarbonyl-2-oxo...)
Show SMILES COC(=O)C(=O)C(=O)c1ccc(CC(NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O)cc1
Show InChI InChI=1S/C30H41N5O12/c1-14(2)12-20(26(31)42)34-29(45)23(15(3)36)35-27(43)19(10-11-22(38)39)33-28(44)21(32-16(4)37)13-17-6-8-18(9-7-17)24(40)25(41)30(46)47-5/h6-9,14-15,19-21,23,36H,10-13H2,1-5H3,(H2,31,42)(H,32,37)(H,33,44)(H,34,45)(H,35,43)(H,38,39)/t15-,19+,20+,21?,23+/m1/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Cys188Ala Src SH2 domain mutant using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50101083
PNG
((S)-4-((1S,2S)-1-Carbamoyl-2-methyl-butylcarbamoyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)C(=O)C(O)(O)C(=O)OC)C(N)=O
Show InChI InChI=1S/C29H40N4O13/c1-4-15(2)23(25(30)40)33-27(42)19(11-14-22(37)38)32-26(41)18(10-13-21(35)36)31-20(34)12-7-16-5-8-17(9-6-16)24(39)29(44,45)28(43)46-3/h5-6,8-9,15,18-19,23,44-45H,4,7,10-14H2,1-3H3,(H2,30,40)(H,31,34)(H,32,41)(H,33,42)(H,35,36)(H,37,38)/t15-,18-,19-,23-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Cys188Ala Src SH2 domain mutant using BIAcore binding assay


Bioorg Med Chem Lett 11: 1665-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00269-4
BindingDB Entry DOI: 10.7270/Q23J3C8B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%