Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50029966   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50289748 ((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-{(S)-2-Acetylamino-...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C33H46F2N5O16P/c1-4-16(2)27(31(51)39-22(32(52)53)11-14-26(46)47)40-29(49)21(10-13-25(44)45)37-28(48)20(9-12-24(42)43)38-30(50)23(36-17(3)41)15-18-5-7-19(8-6-18)33(34,35)57(54,55)56/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,36,41)(H,37,48)(H,38,50)(H,39,51)(H,40,49)(H,42,43)(H,44,45)(H,46,47)(H,52,53)(H2,54,55,56)/t16-,20-,21-,22-,23-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain				Bioorg Med Chem Lett 7: 1909-1914 (1997) Article DOI: 10.1016/S0960-894X(97)00334-X BindingDB Entry DOI: 10.7270/Q26110BP
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50289746 (CHEMBL298813 | {[4-((S)-2-Acetylamino-2-{(S)-1-[(3...) Show SMILES CC[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(C)=O)C(=O)N(C)CCCC1CCCCC1 Show InChI InChI=1S/C26H40F2N3O6P/c1-4-22(25(34)31(3)16-8-11-19-9-6-5-7-10-19)30-24(33)23(29-18(2)32)17-20-12-14-21(15-13-20)26(27,28)38(35,36)37/h12-15,19,22-23H,4-11,16-17H2,1-3H3,(H,29,32)(H,30,33)(H2,35,36,37)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain				Bioorg Med Chem Lett 7: 1909-1914 (1997) Article DOI: 10.1016/S0960-894X(97)00334-X BindingDB Entry DOI: 10.7270/Q26110BP
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50289750 ((S)-4-{(S)-2-Acetylamino-3-[4-(difluoro-phosphono-...) Show SMILES CN(CCCC1CCCCC1)C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(C)=O Show InChI InChI=1S/C27H40F2N3O8P/c1-18(33)30-23(17-20-10-12-21(13-11-20)27(28,29)41(38,39)40)25(36)31-22(14-15-24(34)35)26(37)32(2)16-6-9-19-7-4-3-5-8-19/h10-13,19,22-23H,3-9,14-17H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)(H2,38,39,40)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain				Bioorg Med Chem Lett 7: 1909-1914 (1997) Article DOI: 10.1016/S0960-894X(97)00334-X BindingDB Entry DOI: 10.7270/Q26110BP
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50289743 ((S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)...) Show SMILES CN(CCCC1CCCCC1)C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O Show InChI InChI=1S/C26H40N3O9P/c1-18(30)27-23(17-20-10-12-21(13-11-20)38-39(35,36)37)25(33)28-22(14-15-24(31)32)26(34)29(2)16-6-9-19-7-4-3-5-8-19/h10-13,19,22-23H,3-9,14-17H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)(H2,35,36,37)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain				Bioorg Med Chem Lett 7: 1909-1914 (1997) Article DOI: 10.1016/S0960-894X(97)00334-X BindingDB Entry DOI: 10.7270/Q26110BP
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50289751 ((S)-4-[(S)-2-Acetylamino-3-(4-phosphono-phenyl)-pr...) Show SMILES CN(CCCC1CCCCC1)C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)P(O)(O)=O)NC(C)=O Show InChI InChI=1S/C26H40N3O8P/c1-18(30)27-23(17-20-10-12-21(13-11-20)38(35,36)37)25(33)28-22(14-15-24(31)32)26(34)29(2)16-6-9-19-7-4-3-5-8-19/h10-13,19,22-23H,3-9,14-17H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)(H2,35,36,37)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain				Bioorg Med Chem Lett 7: 1909-1914 (1997) Article DOI: 10.1016/S0960-894X(97)00334-X BindingDB Entry DOI: 10.7270/Q26110BP
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50289744 (CHEMBL301845 | Phosphoric acid mono-[4-((S)-2-acet...) Show SMILES CC[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1 Show InChI InChI=1S/C25H40N3O7P/c1-4-22(25(31)28(3)16-8-11-19-9-6-5-7-10-19)27-24(30)23(26-18(2)29)17-20-12-14-21(15-13-20)35-36(32,33)34/h12-15,19,22-23H,4-11,16-17H2,1-3H3,(H,26,29)(H,27,30)(H2,32,33,34)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain				Bioorg Med Chem Lett 7: 1909-1914 (1997) Article DOI: 10.1016/S0960-894X(97)00334-X BindingDB Entry DOI: 10.7270/Q26110BP
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50289753 ((S)-2-[(2S,3S)-2-((S)-2-{(S)-2-[(S)-2-Acetylamino-...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(cc1)P(O)(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C32H46N5O16P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Radioligand displacement assay for the binding of [125I]-Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain				Bioorg Med Chem Lett 7: 1909-1914 (1997) Article DOI: 10.1016/S0960-894X(97)00334-X BindingDB Entry DOI: 10.7270/Q26110BP
					More data for this Ligand-Target Pair