Compile Data Set for Download or QSAR
Found 53 Enz. Inhib. hit(s) with all data for entry = 50002484
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213578(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213594(US9278981, 186)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 0.400nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 0.5nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213656(US9278981, 248)
Show SMILES O[C@H]1CN(C[C@@H]1O)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C21H18ClF2N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18-/m0/s1
Affinity DataIC50: 0.5nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459090(CHEMBL4213152)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1[nH]ncc1F)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H17ClF3N5O3/c21-20(23,24)32-14-3-1-12(2-4-14)27-19(31)11-7-15(17-16(22)9-26-28-17)18(25-8-11)29-6-5-13(30)10-29/h1-4,7-9,13,30H,5-6,10H2,(H,26,28)(H,27,31)/t13-/m1/s1
Affinity DataIC50: 0.700nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459089(CHEMBL4217559)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H18F3N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 1.10nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM230760(US9340537, 14 | US9896444, Example 14)
Show SMILES C[C@@]1(O)CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Affinity DataIC50: 1.60nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213441(US9278981, 33)
Show SMILES O[C@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m0/s1
Affinity DataIC50: 2.30nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213443(US9278981, 35)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 4nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213434(US9278981, 26)
Show SMILES CN1CCN(CC1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H21F3N6O2/c1-30-6-8-31(9-7-30)20-19(16-11-26-14-27-12-16)10-15(13-28-20)21(32)29-17-2-4-18(5-3-17)33-22(23,24)25/h2-5,10-14H,6-9H2,1H3,(H,29,32)
Affinity DataIC50: 7nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50325999(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
Affinity DataIC50: 9nMAssay Description:Inhibition of recombinant human c-ABL SH3/SH2/SH1 domain (46 to 531 residues) expressed in sf9 insect cells after 30 mins in presence of [gamma-32P]A...More data for this Ligand-Target Pair
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222504(US9315489, 40)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2ccc(OCCN3CCCC3)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C24H23F3N4O3/c25-24(26,27)34-20-6-4-19(5-7-20)30-23(32)17-3-8-22(33-12-11-31-9-1-2-10-31)21(13-17)18-14-28-16-29-15-18/h3-8,13-16H,1-2,9-12H2,(H,30,32)
Affinity DataIC50: 9nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222494(US9315489, 30)
Show SMILES COc1ccc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H14F3N3O3/c1-27-17-7-2-12(8-16(17)13-9-23-11-24-10-13)18(26)25-14-3-5-15(6-4-14)28-19(20,21)22/h2-11H,1H3,(H,25,26)
Affinity DataIC50: 11nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50328152(CHEMBL1257423 | N-(2-hydroxyethyl)-3-(6-(4-(triflu...)
Show SMILES OCCNC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
Affinity DataIC50: 17nMAssay Description:Inhibition of recombinant human c-ABL SH3/SH2/SH1 domain (46 to 515 residues) expressed in bacterial expression system using EAIYAAPFAKKK as substrat...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213569(US9278981, 161)
Show SMILES OCCCNc1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-4-2-15(3-5-16)28-19(30)13-8-17(14-9-24-12-25-10-14)18(27-11-13)26-6-1-7-29/h2-5,8-12,29H,1,6-7H2,(H,26,27)(H,28,30)
Affinity DataIC50: 18nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222465(US9315489, 1)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C18H12F3N3O2/c19-18(20,21)26-16-6-4-15(5-7-16)24-17(25)13-3-1-2-12(8-13)14-9-22-11-23-10-14/h1-11H,(H,24,25)
Affinity DataIC50: 18nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222504(US9315489, 40)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2ccc(OCCN3CCCC3)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C24H23F3N4O3/c25-24(26,27)34-20-6-4-19(5-7-20)30-23(32)17-3-8-22(33-12-11-31-9-1-2-10-31)21(13-17)18-14-28-16-29-15-18/h3-8,13-16H,1-2,9-12H2,(H,30,32)
Affinity DataIC50: 19nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222506(US9315489, 42)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cncc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-17(19,20)26-15-3-1-14(2-4-15)24-16(25)12-5-11(6-21-7-12)13-8-22-10-23-9-13/h1-10H,(H,24,25)
Affinity DataIC50: 24nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213434(US9278981, 26)
Show SMILES CN1CCN(CC1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H21F3N6O2/c1-30-6-8-31(9-7-30)20-19(16-11-26-14-27-12-16)10-15(13-28-20)21(32)29-17-2-4-18(5-3-17)33-22(23,24)25/h2-5,10-14H,6-9H2,1H3,(H,29,32)
Affinity DataIC50: 310nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459086(CHEMBL4217428)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
Show InChI InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)
Affinity DataIC50: 550nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222494(US9315489, 30)
Show SMILES COc1ccc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H14F3N3O3/c1-27-17-7-2-12(8-16(17)13-9-23-11-24-10-13)18(26)25-14-3-5-15(6-4-14)28-19(20,21)22/h2-11H,1H3,(H,25,26)
Affinity DataIC50: 1.10E+3nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213569(US9278981, 161)
Show SMILES OCCCNc1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-4-2-15(3-5-16)28-19(30)13-8-17(14-9-24-12-25-10-14)18(27-11-13)26-6-1-7-29/h2-5,8-12,29H,1,6-7H2,(H,26,27)(H,28,30)
Affinity DataIC50: 1.50E+3nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213594(US9278981, 186)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 1.50E+3nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213578(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 1.80E+3nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213578(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 3.60E+3nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459086(CHEMBL4217428)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
Show InChI InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)
Affinity DataIC50: 3.70E+3nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213441(US9278981, 33)
Show SMILES O[C@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m0/s1
Affinity DataIC50: 4.20E+3nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213441(US9278981, 33)
Show SMILES O[C@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m0/s1
Affinity DataIC50: 4.50E+3nMAssay Description:Inhibition of human ERG by manual patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213578(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of human ERG by manual patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213441(US9278981, 33)
Show SMILES O[C@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m0/s1
Affinity DataIC50: 9.60E+3nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50325999(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of recombinant human c-ABL SH1 domain expressed in sf9 insect cells after 30 mins in presence of [gamma-32P]ATP by autoradiographyMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50328152(CHEMBL1257423 | N-(2-hydroxyethyl)-3-(6-(4-(triflu...)
Show SMILES OCCNC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of recombinant human c-ABL SH1 domain (46 to 515 residues) expressed in bacterial expression system using EAIYAAPFAKKK as substrate measur...More data for this Ligand-Target Pair
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222465(US9315489, 1)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cccc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C18H12F3N3O2/c19-18(20,21)26-16-6-4-15(5-7-16)24-17(25)13-3-1-2-12(8-13)14-9-22-11-23-10-14/h1-11H,(H,24,25)
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213594(US9278981, 186)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 1.05E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213443(US9278981, 35)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
Affinity DataIC50: 1.70E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 2D6(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.60E+4nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459090(CHEMBL4213152)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1[nH]ncc1F)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H17ClF3N5O3/c21-20(23,24)32-14-3-1-12(2-4-14)27-19(31)11-7-15(17-16(22)9-26-28-17)18(25-8-11)29-6-5-13(30)10-29/h1-4,7-9,13,30H,5-6,10H2,(H,26,28)(H,27,31)/t13-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM230760(US9340537, 14 | US9896444, Example 14)
Show SMILES C[C@@]1(O)CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Affinity DataIC50: 3.00E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM230760(US9340537, 14 | US9896444, Example 14)
Show SMILES C[C@@]1(O)CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459089(CHEMBL4217559)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H18F3N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213656(US9278981, 248)
Show SMILES O[C@H]1CN(C[C@@H]1O)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C21H18ClF2N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM222506(US9315489, 42)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2cncc(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-17(19,20)26-15-3-1-14(2-4-15)24-16(25)12-5-11(6-21-7-12)13-8-22-10-23-9-13/h1-10H,(H,24,25)
Affinity DataIC50: 3.00E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM213656(US9278981, 248)
Show SMILES O[C@H]1CN(C[C@@H]1O)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C21H18ClF2N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)28-20(32)12-5-16(13-6-25-11-26-7-13)19(27-8-12)29-9-17(30)18(31)10-29/h1-8,11,17-18,30-31H,9-10H2,(H,28,32)/t17-,18-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataKd:  0.5nMAssay Description:Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459088(CHEMBL4206566)
Show SMILES CCCCCCNc1ccc(Cl)c(Br)c1
Show InChI InChI=1S/C12H17BrClN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3
Affinity DataKd:  4.00E+3nMAssay Description:Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by NMR analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459087(CHEMBL1234477)
Show SMILES COC(=O)c1ccc(Cl)cc1N
Show InChI InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
Affinity DataKd:  6.00E+3nMAssay Description:Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by NMR analysisMore data for this Ligand-Target Pair
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