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PubMed code 1652014

Compile data set for download or QSAR
Found 44 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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007064
PNG
(2-Hydroxy-4-[4-(2-nitro-vinyl)-phenoxysulfonyl]-be...)
Show SMILES OC(=O)c1ccc(cc1O)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H11NO8S/c17-14-9-12(5-6-13(14)15(18)19)25(22,23)24-11-3-1-10(2-4-11)7-8-16(20)21/h1-9H,(H2-,17,18,19,22,23)/b8-7+
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n/an/a 54n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007083
PNG
(3-Hydroxy-4-[4-(2-nitro-vinyl)-phenoxysulfonyl]-be...)
Show SMILES OC(=O)c1ccc(c(O)c1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H11NO8S/c17-13-9-11(15(18)19)3-6-14(13)25(22,23)24-12-4-1-10(2-5-12)7-8-16(20)21/h1-9H,(H2-,17,18,19,22,23)/b8-7+
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n/an/a 310n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007072
PNG
(4-(2-nitrovinyl)phenyl 4-(methylcarbamoyl)benzenes...)
Show SMILES CNC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H14N2O6S/c1-17-16(19)13-4-8-15(9-5-13)25(22,23)24-14-6-2-12(3-7-14)10-11-18(20)21/h2-11H,1H3,(H-,17,19,22,23)/b11-10+
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n/an/a 400n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50292501
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES COc1cc(\C=C\[N+]([O-])=O)ccc1O[S+]([O-])(=O)c1ccc(cc1)C(=O)OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H24N6O11S/c1-40-18-10-14(8-9-32(36)37)2-7-17(18)43-44(38,39)16-5-3-15(4-6-16)26(35)41-11-19-21(33)22(34)25(42-19)31-13-30-20-23(27)28-12-29-24(20)31/h2-10,12-13,19,21-22,25,33-34H,11H2,1H3,(H2-,27,28,29,38,39)/b9-8+
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n/an/a 500n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50292500
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COC(=O)c2ccc(cc2)[S+]([O-])(=O)Oc2ccc(\C=C\[N+]([O-])=O)cc2)C(O)C1O
Show InChI InChI=1S/C25H22N6O10S/c26-22-19-23(28-12-27-22)30(13-29-19)24-21(33)20(32)18(40-24)11-39-25(34)15-3-7-17(8-4-15)42(37,38)41-16-5-1-14(2-6-16)9-10-31(35)36/h1-10,12-13,18,20-21,24,32-33H,11H2,(H2-,26,27,28,37,38)/b10-9+
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n/an/a 600n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007075
PNG
(4-(4-(2-nitrovinyl)phenoxysulfonyl)benzoic acid | ...)
Show SMILES OC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H11NO7S/c17-15(18)12-3-7-14(8-4-12)24(21,22)23-13-5-1-11(2-6-13)9-10-16(19)20/h1-10H,(H-,17,18,21,22)/b10-9+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007073
PNG
(4-tert-Butylcarbamoyl-benzenesulfonic acid 4-(2-ni...)
Show SMILES CC(C)(C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N2O6S/c1-19(2,3)20-18(22)15-6-10-17(11-7-15)28(25,26)27-16-8-4-14(5-9-16)12-13-21(23)24/h4-13H,1-3H3,(H,20,22)/b13-12+
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n/an/a 1.30E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007076
PNG
(4-(2-nitrovinyl)phenyl 4-(2-(tert-butoxycarbonylam...)
Show SMILES CC(C)(C)OC(=O)NCCNC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(C=C[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H25N3O8S/c1-22(2,3)32-21(27)24-14-13-23-20(26)17-6-10-19(11-7-17)34(30,31)33-18-8-4-16(5-9-18)12-15-25(28)29/h4-12,15H,13-14H2,1-3H3,(H2-,23,24,26,27,30,31)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007081
PNG
(4-[4-(2-Nitro-vinyl)-phenoxysulfonyl]-benzoic acid...)
Show SMILES COC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H13NO7S/c1-23-16(18)13-4-8-15(9-5-13)25(21,22)24-14-6-2-12(3-7-14)10-11-17(19)20/h2-11H,1H3/b11-10+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007070
PNG
(2-Hydroxy-4-[4-(2-nitro-vinyl)-phenoxysulfonyl]-be...)
Show SMILES COC(=O)c1ccc(cc1O)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H13NO8S/c1-24-16(19)14-7-6-13(10-15(14)18)26(22,23)25-12-4-2-11(3-5-12)8-9-17(20)21/h2-10H,1H3,(H-,18,19,22,23)/b9-8+
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n/an/a 1.80E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007087
PNG
(4-(2-methoxy-4-(2-nitroprop-1-enyl)phenoxysulfonyl...)
Show SMILES COc1cc(\C=C(/C)[N+]([O-])=O)ccc1O[S+]([O-])(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H15NO8S/c1-11(18(21)22)9-12-3-8-15(16(10-12)25-2)26-27(23,24)14-6-4-13(5-7-14)17(19)20/h3-10H,1-2H3,(H-,19,20,23,24)/b11-9+
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n/an/a 2.50E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007077
PNG
(4-(2-methoxy-4-(2-nitrovinyl)phenoxysulfonyl)benzo...)
Show SMILES COc1cc(\C=C\[N+]([O-])=O)ccc1O[S+]([O-])(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C16H13NO8S/c1-24-15-10-11(8-9-17(20)21)2-7-14(15)25-26(22,23)13-5-3-12(4-6-13)16(18)19/h2-10H,1H3,(H-,18,19,22,23)/b9-8+
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n/an/a 2.80E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007084
PNG
(2-methoxy-4-(2-nitroprop-1-enyl)phenyl 4-(methylca...)
Show SMILES CNC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C(/C)[N+]([O-])=O)cc1OC
Show InChI InChI=1S/C18H18N2O7S/c1-12(20(22)23)10-13-4-9-16(17(11-13)26-3)27-28(24,25)15-7-5-14(6-8-15)18(21)19-2/h4-11H,1-3H3,(H-,19,21,24,25)/b12-10+
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n/an/a 4.00E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007074
PNG
(4-(2-nitrovinyl)phenyl 4-(butylcarbamoyl)benzenesu...)
Show SMILES CCCCNC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N2O6S/c1-2-3-13-20-19(22)16-6-10-18(11-7-16)28(25,26)27-17-8-4-15(5-9-17)12-14-21(23)24/h4-12,14H,2-3,13H2,1H3,(H-,20,22,25,26)/b14-12+
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n/an/a 4.80E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007080
PNG
(4-(2-Amino-ethylcarbamoyl)-benzenesulfonic acid 4-...)
Show SMILES NCCNC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H17N3O6S/c18-10-11-19-17(21)14-3-7-16(8-4-14)27(24,25)26-15-5-1-13(2-6-15)9-12-20(22)23/h1-9,12H,10-11,18H2,(H,19,21)/b12-9+
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n/an/a 5.00E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007080
PNG
(4-(2-Amino-ethylcarbamoyl)-benzenesulfonic acid 4-...)
Show SMILES NCCNC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H17N3O6S/c18-10-11-19-17(21)14-3-7-16(8-4-14)27(24,25)26-15-5-1-13(2-6-15)9-12-20(22)23/h1-9,12H,10-11,18H2,(H,19,21)/b12-9+
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n/an/a 5.40E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007067
PNG
(2-[1-(4-{4-[2-nitro-(E)-1-ethenyl]phenyloxysulfony...)
Show SMILES C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1)C(O)=O
Show InChI InChI=1S/C21H21N3O9S/c1-13(19(25)23-14(2)21(27)28)22-20(26)16-5-9-18(10-6-16)34(31,32)33-17-7-3-15(4-8-17)11-12-24(29)30/h3-14H,1-2H3,(H,22,26)(H,23,25)(H,27,28)/b12-11+/t13-,14-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007082
PNG
((E)-2-methoxy-4-(2-nitrovinyl)phenol | 2-Methoxy-4...)
Show SMILES COc1cc(\C=C\[N+]([O-])=O)ccc1O
Show InChI InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3/b5-4+
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n/an/a 7.90E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007069
PNG
(4-(2-Nitro-vinyl)-benzene-1,2-diol | 4-(2-nitrovin...)
Show SMILES Oc1ccc(\C=C\[N+]([O-])=O)cc1O
Show InChI InChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+
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n/an/a 8.80E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007078
PNG
(4-(2-Nitro-propenyl)-benzene-1,2-diol | 4-(2-nitro...)
Show SMILES C\C(=C/c1ccc(O)c(O)c1)[N+]([O-])=O
Show InChI InChI=1S/C9H9NO4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5,11-12H,1H3/b6-4+
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n/an/a 9.40E+3n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007085
PNG
((E)-4-(2-nitrovinyl)phenol | 4-(2-Nitro-vinyl)-phe...)
Show SMILES Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H/b6-5+
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n/an/a 1.01E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007079
PNG
(1-{4-[1-[1-(2-aminoethylcarbamoyl)-(1R)-ethylcarba...)
Show SMILES C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1)C(=O)NCCN
Show InChI InChI=1S/C23H27N5O8S/c1-15(21(29)25-13-12-24)26-22(30)16(2)27-23(31)18-5-9-20(10-6-18)37(34,35)36-19-7-3-17(4-8-19)11-14-28(32)33/h3-11,14-16H,12-13,24H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b14-11+/t15-,16-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007079
PNG
(1-{4-[1-[1-(2-aminoethylcarbamoyl)-(1R)-ethylcarba...)
Show SMILES C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1)C(=O)NCCN
Show InChI InChI=1S/C23H27N5O8S/c1-15(21(29)25-13-12-24)26-22(30)16(2)27-23(31)18-5-9-20(10-6-18)37(34,35)36-19-7-3-17(4-8-19)11-14-28(32)33/h3-11,14-16H,12-13,24H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b14-11+/t15-,16-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007064
PNG
(2-Hydroxy-4-[4-(2-nitro-vinyl)-phenoxysulfonyl]-be...)
Show SMILES OC(=O)c1ccc(cc1O)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H11NO8S/c17-14-9-12(5-6-13(14)15(18)19)25(22,23)24-11-3-1-10(2-4-11)7-8-16(20)21/h1-9H,(H2-,17,18,19,22,23)/b8-7+
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n/an/a 2.70E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007072
PNG
(4-(2-nitrovinyl)phenyl 4-(methylcarbamoyl)benzenes...)
Show SMILES CNC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H14N2O6S/c1-17-16(19)13-4-8-15(9-5-13)25(22,23)24-14-6-2-12(3-7-14)10-11-18(20)21/h2-11H,1H3,(H-,17,19,22,23)/b11-10+
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n/an/a 3.50E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007067
PNG
(2-[1-(4-{4-[2-nitro-(E)-1-ethenyl]phenyloxysulfony...)
Show SMILES C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1)C(O)=O
Show InChI InChI=1S/C21H21N3O9S/c1-13(19(25)23-14(2)21(27)28)22-20(26)16-5-9-18(10-6-16)34(31,32)33-17-7-3-15(4-8-17)11-12-24(29)30/h3-14H,1-2H3,(H,22,26)(H,23,25)(H,27,28)/b12-11+/t13-,14-/m1/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007071
PNG
(CHEMBL312451 | tert-butyl 2-[1-(4-{4-[2-nitro-(E)-...)
Show SMILES C[C@@H](NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1)C(=O)N[C@H](C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C25H29N3O9S/c1-16(22(29)27-17(2)24(31)36-25(3,4)5)26-23(30)19-8-12-21(13-9-19)38(34,35)37-20-10-6-18(7-11-20)14-15-28(32)33/h6-17H,1-5H3,(H,26,30)(H,27,29)/b15-14+/t16-,17-/m1/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007077
PNG
(4-(2-methoxy-4-(2-nitrovinyl)phenoxysulfonyl)benzo...)
Show SMILES COc1cc(\C=C\[N+]([O-])=O)ccc1O[S+]([O-])(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C16H13NO8S/c1-24-15-10-11(8-9-17(20)21)2-7-14(15)25-26(22,23)13-5-3-12(4-6-13)16(18)19/h2-10H,1H3,(H-,18,19,22,23)/b9-8+
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n/an/a 4.00E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007065
PNG
(1-(4-{1-[1-(2-carboxy tertbutyl aminoethylcarbamoy...)
Show SMILES C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(C=C[N+]([O-])=O)cc1)C(=O)NCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H35N5O10S/c1-18(24(34)29-15-16-30-27(37)42-28(3,4)5)31-25(35)19(2)32-26(36)21-8-12-23(13-9-21)44(40,41)43-22-10-6-20(7-11-22)14-17-33(38)39/h6-14,17-19H,15-16H2,1-5H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t18-,19-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50292501
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES COc1cc(\C=C\[N+]([O-])=O)ccc1O[S+]([O-])(=O)c1ccc(cc1)C(=O)OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H24N6O11S/c1-40-18-10-14(8-9-32(36)37)2-7-17(18)43-44(38,39)16-5-3-15(4-6-16)26(35)41-11-19-21(33)22(34)25(42-19)31-13-30-20-23(27)28-12-29-24(20)31/h2-10,12-13,19,21-22,25,33-34H,11H2,1H3,(H2-,27,28,29,38,39)/b9-8+
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n/an/a 1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007073
PNG
(4-tert-Butylcarbamoyl-benzenesulfonic acid 4-(2-ni...)
Show SMILES CC(C)(C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N2O6S/c1-19(2,3)20-18(22)15-6-10-17(11-7-15)28(25,26)27-16-8-4-14(5-9-16)12-13-21(23)24/h4-13H,1-3H3,(H,20,22)/b13-12+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50007066
PNG
(4-Butylcarbamoyl-benzenesulfonic acid 4-formyl-phe...)
Show SMILES CCCCNC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(C=O)cc1
Show InChI InChI=1S/C18H19NO5S/c1-2-3-12-19-18(21)15-6-10-17(11-7-15)25(22,23)24-16-8-4-14(13-20)5-9-16/h4-11,13H,2-3,12H2,1H3,(H,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of the epidermal growth factor receptor expressed in A431 cell line


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007070
PNG
(2-Hydroxy-4-[4-(2-nitro-vinyl)-phenoxysulfonyl]-be...)
Show SMILES COC(=O)c1ccc(cc1O)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H13NO8S/c1-24-16(19)14-7-6-13(10-15(14)18)26(22,23)25-12-4-2-11(3-5-12)8-9-17(20)21/h2-10H,1H3,(H-,18,19,22,23)/b9-8+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007081
PNG
(4-[4-(2-Nitro-vinyl)-phenoxysulfonyl]-benzoic acid...)
Show SMILES COC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H13NO7S/c1-23-16(18)13-4-8-15(9-5-13)25(21,22)24-14-6-2-12(3-7-14)10-11-17(19)20/h2-11H,1H3/b11-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007076
PNG
(4-(2-nitrovinyl)phenyl 4-(2-(tert-butoxycarbonylam...)
Show SMILES CC(C)(C)OC(=O)NCCNC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(C=C[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H25N3O8S/c1-22(2,3)32-21(27)24-14-13-23-20(26)17-6-10-19(11-7-17)34(30,31)33-18-8-4-16(5-9-18)12-15-25(28)29/h4-12,15H,13-14H2,1-3H3,(H2-,23,24,26,27,30,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50292500
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COC(=O)c2ccc(cc2)[S+]([O-])(=O)Oc2ccc(\C=C\[N+]([O-])=O)cc2)C(O)C1O
Show InChI InChI=1S/C25H22N6O10S/c26-22-19-23(28-12-27-22)30(13-29-19)24-21(33)20(32)18(40-24)11-39-25(34)15-3-7-17(8-4-15)42(37,38)41-16-5-1-14(2-6-16)9-10-31(35)36/h1-10,12-13,18,20-21,24,32-33H,11H2,(H2-,26,27,28,37,38)/b10-9+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007069
PNG
(4-(2-Nitro-vinyl)-benzene-1,2-diol | 4-(2-nitrovin...)
Show SMILES Oc1ccc(\C=C\[N+]([O-])=O)cc1O
Show InChI InChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+
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n/an/a 1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007085
PNG
((E)-4-(2-nitrovinyl)phenol | 4-(2-Nitro-vinyl)-phe...)
Show SMILES Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H/b6-5+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007082
PNG
((E)-2-methoxy-4-(2-nitrovinyl)phenol | 2-Methoxy-4...)
Show SMILES COc1cc(\C=C\[N+]([O-])=O)ccc1O
Show InChI InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3/b5-4+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007071
PNG
(CHEMBL312451 | tert-butyl 2-[1-(4-{4-[2-nitro-(E)-...)
Show SMILES C[C@@H](NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1)C(=O)N[C@H](C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C25H29N3O9S/c1-16(22(29)27-17(2)24(31)36-25(3,4)5)26-23(30)19-8-12-21(13-9-19)38(34,35)37-20-10-6-18(7-11-20)14-15-28(32)33/h6-17H,1-5H3,(H,26,30)(H,27,29)/b15-14+/t16-,17-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007075
PNG
(4-(4-(2-nitrovinyl)phenoxysulfonyl)benzoic acid | ...)
Show SMILES OC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H11NO7S/c17-15(18)12-3-7-14(8-4-12)24(21,22)23-13-5-1-11(2-6-13)9-10-16(19)20/h1-10H,(H-,17,18,21,22)/b10-9+
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n/an/a 1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007078
PNG
(4-(2-Nitro-propenyl)-benzene-1,2-diol | 4-(2-nitro...)
Show SMILES C\C(=C/c1ccc(O)c(O)c1)[N+]([O-])=O
Show InChI InChI=1S/C9H9NO4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5,11-12H,1H3/b6-4+
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n/an/a 1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007074
PNG
(4-(2-nitrovinyl)phenyl 4-(butylcarbamoyl)benzenesu...)
Show SMILES CCCCNC(=O)c1ccc(cc1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N2O6S/c1-2-3-13-20-19(22)16-6-10-18(11-7-16)28(25,26)27-17-8-4-15(5-9-17)12-14-21(23)24/h4-12,14H,2-3,13H2,1H3,(H-,20,22,25,26)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50007083
PNG
(3-Hydroxy-4-[4-(2-nitro-vinyl)-phenoxysulfonyl]-be...)
Show SMILES OC(=O)c1ccc(c(O)c1)[S+]([O-])(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H11NO8S/c17-13-9-11(15(18)19)3-6-14(13)25(22,23)24-12-4-1-10(2-5-12)7-8-16(20)21/h1-9H,(H2-,17,18,19,22,23)/b8-7+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



Ciba-Geigy Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%