Compile Data Set for Download or QSAR

Found 105 hits Enz. Inhib. hit(s) with Target = 'ABL Mutant (T315I)'   

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 [T315I] (Homo sapiens (Human))	BDBM25117 (AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...) Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1 Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	US Patent	n/a	n/a	0.418	n/a	n/a	n/a	n/a	7.5	25
PFIZER INC. US Patent					Assay Description Axitinib was tested using a Z′-LYTE Screening Protocol (Invitrogen, Carlsbad, Calif.). Axitinib was prepared in 100% DMSO, and added to the rea...				US Patent US9205078 (2015) BindingDB Entry DOI: 10.7270/Q2K64GVG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM25117 (AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...) Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1 Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	US Patent	n/a	n/a	0.551	n/a	n/a	n/a	n/a	7.5	25
PFIZER INC. US Patent					Assay Description Axitinib was tested with the Caliper LabChip3000 assay (Caliper Life Science, Hopkinton, Mass.), which is a mobility-shift assay (MSA) that combines ...				US Patent US9205078 (2015) BindingDB Entry DOI: 10.7270/Q2K64GVG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM50322535 (3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	25
NANJING SANHOME PHARMACEUTICAL CO., LTD. US Patent					Assay Description Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...				US Patent US9255107 (2016) BindingDB Entry DOI: 10.7270/Q22806F9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM206084 (US9255107, 3) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ccc4n3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-19-3-4-21(15-20(19)5-8-24-17-34-27-26(35-24)9-10-33-27)28(39)36-23-7-6-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3-4,6-7,9-10,15-17H,11-14,18H2,1-2H3,(H,33,34)(H,36,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.12	n/a	n/a	n/a	n/a	n/a	25
NANJING SANHOME PHARMACEUTICAL CO., LTD. US Patent					Assay Description Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...				US Patent US9255107 (2016) BindingDB Entry DOI: 10.7270/Q22806F9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM206085 (US9255107, 5) Show SMILES CNc1nc2cc(ccn2n1)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C30H30F3N7O/c1-20-4-6-23(17-22(20)7-5-21-10-11-40-27(16-21)36-29(34-2)37-40)28(41)35-25-9-8-24(26(18-25)30(31,32)33)19-39-14-12-38(3)13-15-39/h4,6,8-11,16-18H,12-15,19H2,1-3H3,(H,34,37)(H,35,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.28	n/a	n/a	n/a	n/a	n/a	25
NANJING SANHOME PHARMACEUTICAL CO., LTD. US Patent					Assay Description Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...				US Patent US9255107 (2016) BindingDB Entry DOI: 10.7270/Q22806F9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM378885 (US10266537, Compound 93) Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)| Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Kalypsys, Inc.					Assay Description The aim of this experiment is to detect the inhibitory activity of the compounds of the present invention against in vitro protein kinases using isot...				Bioorg Med Chem Lett 17: 3562-9 (2007) BindingDB Entry DOI: 10.7270/Q21C2065
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614210 (US11746110, Example 5) Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)C#Cc2cnc3c(Nc4cnn(C)c4)nccn23)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.44	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614220 (US11746110, Example 15) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4c(Nc5cnn(C)c5)ccnn34)cc2C(F)(F)F)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.28	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640377 (Preparation of N-(3-((4-amino-7-methyl-7H-pyrrolo[...) Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)C#Cc2cn(C)c3ncnc(N)c23)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640380 (Preparation of 3-((4-amino-7-((1r,4r)-4-hydroxycyc...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cn([C@H]4CC[C@H](O)CC4)c4ncnc(N)c34)cc2C(F)(F)F)CC1 |r,wU:25.25,wD:28.29,(10.32,10.28,;9.55,8.95,;10.32,7.62,;9.55,6.28,;8.01,6.28,;7.24,4.95,;5.7,4.95,;4.93,6.28,;3.39,6.28,;2.62,4.95,;1.08,4.95,;.31,3.61,;1.08,2.28,;-1.23,3.61,;-2,4.95,;-3.54,4.95,;-4.31,3.61,;-5.85,3.61,;-3.54,2.28,;-2,2.28,;-4.31,.95,;-5.08,-.39,;-5.85,-1.72,;-5.23,-3.13,;-6.37,-4.16,;-6.21,-5.69,;-4.81,-6.31,;-4.65,-7.85,;-5.89,-8.75,;-5.73,-10.28,;-7.3,-8.12,;-7.46,-6.59,;-7.71,-3.39,;-9.17,-3.86,;-10.32,-2.83,;-10,-1.32,;-8.53,-.85,;-8.21,.66,;-7.39,-1.88,;3.39,3.61,;4.95,3.57,;5.72,2.23,;6.49,.9,;7.06,3,;4.39,1.46,;7.24,7.62,;8.01,8.95,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640373 (Preparation of 3-((4-amino-7-isopropyl-7H-pyrrolo[...) Show SMILES CC(C)n1cc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640374 (Preparation of 3-((4-amino-7-methyl-7H-pyrrolo[2,3...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cn(C)c4ncnc(N)c34)cc2C(F)(F)F)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640383 (Preparation of N-(3-((4-amino-7-((1r,4r)-4-hydroxy...) Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)C#Cc2cn([C@H]3CC[C@H](O)CC3)c3ncnc(N)c23)CC1 |r,wU:31.32,wD:34.36,(10.32,10.28,;9.55,8.95,;10.32,7.62,;9.55,6.28,;8.01,6.28,;7.24,4.95,;5.7,4.95,;4.93,6.28,;3.39,6.28,;2.62,4.95,;3.39,3.61,;4.95,3.57,;5.72,2.23,;6.49,.9,;7.06,3,;4.39,1.46,;1.08,4.95,;.31,6.28,;.31,3.61,;-1.23,3.61,;-2,4.95,;-3.54,4.95,;-4.31,3.61,;-5.85,3.61,;-3.54,2.28,;-2,2.28,;-4.31,.95,;-5.08,-.39,;-5.85,-1.72,;-5.23,-3.13,;-6.37,-4.16,;-6.21,-5.69,;-4.81,-6.31,;-4.65,-7.85,;-5.89,-8.75,;-5.73,-10.28,;-7.3,-8.12,;-7.46,-6.59,;-7.71,-3.39,;-9.17,-3.86,;-10.32,-2.83,;-10,-1.32,;-8.53,-.85,;-8.21,.66,;-7.39,-1.88,;7.24,7.62,;8.01,8.95,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640372 (Preparation of 3-((4-amino-7-methyl-7H-pyrrolo[2,3...) Show SMILES Cc1ccc(cc1C#Cc1cn(C)c2ncnc(N)c12)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640367 (Preparation of 3-((4-amino-7-ethyl-7H-pyrrolo[2,3-...) Show SMILES CCn1cc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN(C)C)c(c2)C(F)(F)F)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640366 (Preparation of 3-((4-amino-7-ethyl-7H-pyrrolo[2,3-...) Show SMILES CCn1cc(C#Cc2cccc(c2)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640376 (Preparation of N-(3-((4-amino-7-ethyl-7H-pyrrolo[2...) Show SMILES CCn1cc(C#Cc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(c3)C(F)(F)F)ccc2C)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640375 (Preparation of N-(3-((4-amino-7-ethyl-7H-pyrrolo[2...) Show SMILES CCn1cc(C#Cc2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640359 (Preparation of 3-((8-amino-3-ethylimidazo[1,5-a]py...) Show SMILES CCc1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)nccn12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640361 (Preparation of 3-((8-amino-3-methylimidazo[1,5-a]p...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nc(C)n4ccnc(N)c34)cc2C(F)(F)F)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640362 (Preparation of 3-((8-amino-3-isopropylimidazo[1,5-...) Show SMILES CC(C)c1nc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)nccn12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640363 (Preparation of 3-((4-amino-7-ethyl-7H-pyrrolo[2,3-...) Show SMILES CCn1cc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(C)CC3)c(c2)C(F)(F)F)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640364 (Preparation of 3-((4-amino-7-ethyl-7H-pyrrolo[2,3-...) Show SMILES CCn1cc(C#Cc2cc(ccc2C)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM206087 (US9255107, 9) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cn(C)c(n3)-c3ncc([nH]3)C(F)(F)F)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C31H29F6N7O/c1-19-4-5-21(14-20(19)6-9-24-18-43(3)28(39-24)27-38-16-26(41-27)31(35,36)37)29(45)40-23-8-7-22(25(15-23)30(32,33)34)17-44-12-10-42(2)11-13-44/h4-5,7-8,14-16,18H,10-13,17H2,1-3H3,(H,38,41)(H,40,45)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.45	n/a	n/a	n/a	n/a	n/a	25
NANJING SANHOME PHARMACEUTICAL CO., LTD. US Patent					Assay Description Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...				US Patent US9255107 (2016) BindingDB Entry DOI: 10.7270/Q22806F9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614213 (US11746110, Example 8) Show SMILES COCCn1cc(Nc2nccn3c(cnc23)C#Cc2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)cn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	6.47	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM206089 (US9255107, 19) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(nc3)-c3ncc[nH]3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C31H29F3N6O/c1-21-3-6-24(17-23(21)7-4-22-5-10-28(37-19-22)29-35-11-12-36-29)30(41)38-26-9-8-25(27(18-26)31(32,33)34)20-40-15-13-39(2)14-16-40/h3,5-6,8-12,17-19H,13-16,20H2,1-2H3,(H,35,36)(H,38,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.81	n/a	n/a	n/a	n/a	n/a	25
NANJING SANHOME PHARMACEUTICAL CO., LTD. US Patent					Assay Description Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...				US Patent US9255107 (2016) BindingDB Entry DOI: 10.7270/Q22806F9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614209 (US11746110, Example 4) Show SMILES Cc1cn(cn1)-c1cc(cc(c1)C(F)(F)F)C(=O)Nc1ccc(C)c(c1)C#Cc1cnc2c(Nc3cnn(C)c3)nccn12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7.69	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM81734 (PPY-A) Show SMILES COc1ccccc1-c1c[nH]c2ncc(cc12)-c1cncc(c1)C(=O)N(C)C Show InChI InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	25
ARIAD Pharmaceuticals Inc					Assay Description Inhibition of wild-type Abl and Abl T315I kinase activity was measured in a homogeneous time-resolved fluorescence resonance energy transfer (TR-FRET...				Chem Biol Drug Des 70: 171-81 (2007) Article DOI: 10.1111/j.1747-0285.2007.00556.x BindingDB Entry DOI: 10.7270/Q228063T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM81735 (PPY-B) Show SMILES COc1ccccc1-c1c[nH]c2ncc(cc12)-c1cccc(c1)C(=O)N(C)C Show InChI InChI=1S/C23H21N3O2/c1-26(2)23(27)16-8-6-7-15(11-16)17-12-19-20(14-25-22(19)24-13-17)18-9-4-5-10-21(18)28-3/h4-14H,1-3H3,(H,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	25
ARIAD Pharmaceuticals Inc					Assay Description Inhibition of wild-type Abl and Abl T315I kinase activity was measured in a homogeneous time-resolved fluorescence resonance energy transfer (TR-FRET...				Chem Biol Drug Des 70: 171-81 (2007) Article DOI: 10.1111/j.1747-0285.2007.00556.x BindingDB Entry DOI: 10.7270/Q228063T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614155 (US11746110, Example 1) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1C#Cc1cnc2c(Nc3cnn(C)c3)nccn12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	9.05	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614207 (US11746110, Example 2) Show SMILES Cc1ccc(cc1C#Cc1cnc2c(Nc3cnn(C)c3)nccn12)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10.1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614219 (US11746110, Example 14) Show SMILES Cc1ccc(cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614214 (US11746110, Example 9) Show SMILES COCCn1cc(Nc2nccn3c(cnc23)C#Cc2cc(NC(=O)c3ccnc(c3)C(F)(F)F)ccc2C)cn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	19.9	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260151 (US9522910, Table 1 Compound 1: 4-methyl-N-{4-[(4-m...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4ccccn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260152 (US9522910, Table 1 Compound 2: 3-[2-(1H-1,3-benzod...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cn3cnc4ccccc34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C30H28F3N5O/c1-21-7-8-23(17-22(21)11-12-38-20-34-27-5-3-4-6-28(27)38)29(39)35-25-10-9-24(26(18-25)30(31,32)33)19-37-15-13-36(2)14-16-37/h3-10,17-18,20H,13-16,19H2,1-2H3,(H,35,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260153 (US9522910, Table 1 Compound 3: 3-{2-[2-methyl-5-({...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cc(ccn34)C(O)=O)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C30H27F3N6O3/c1-19-3-4-21(15-20(19)6-8-26-35-36-27-16-22(29(41)42)9-10-39(26)27)28(40)34-24-7-5-23(25(17-24)30(31,32)33)18-38-13-11-37(2)12-14-38/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H,34,40)(H,41,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260154 (US9522910, Table 1 Compound 4: 3-{2-[2-methyl-5-({...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cc(ccn34)C(N)=O)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C30H28F3N7O2/c1-19-3-4-22(15-20(19)6-8-26-36-37-27-16-21(28(34)41)9-10-40(26)27)29(42)35-24-7-5-23(25(17-24)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,41)(H,35,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260155 (US9522910, Table 1 Compound 5: 4-methyl-N-{4-[(4-m...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C28H26F3N7O/c1-19-5-6-21(16-20(19)8-10-26-35-34-25-4-3-11-32-38(25)26)27(39)33-23-9-7-22(24(17-23)28(29,30)31)18-37-14-12-36(2)13-15-37/h3-7,9,11,16-17H,12-15,18H2,1-2H3,(H,33,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260156 (US9522910, Table 1 Compound 6: 3-{2-[2-methyl-5-({...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cc(cnn34)C(O)=O)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H26F3N7O3/c1-18-3-4-20(13-19(18)6-8-25-35-36-26-14-22(28(41)42)16-33-39(25)26)27(40)34-23-7-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-5,7,13-16H,9-12,17H2,1-2H3,(H,34,40)(H,41,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260158 (US9522910, Table 1 Compound 7: 3-{2-[2-methyl-5-({...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cn3cnc4cc(ccc34)C(O)=O)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C31H28F3N5O3/c1-20-3-4-22(15-21(20)9-10-39-19-35-27-16-23(30(41)42)6-8-28(27)39)29(40)36-25-7-5-24(26(17-25)31(32,33)34)18-38-13-11-37(2)12-14-38/h3-8,15-17,19H,11-14,18H2,1-2H3,(H,36,40)(H,41,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM260157 (US9522910, Table 1 Compound 8: 4-fluoro-N-{4-[(4-m...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(c3)C#Cc3nnc4ccccn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C28H24F4N6O/c1-36-12-14-37(15-13-36)18-21-5-8-22(17-23(21)28(30,31)32)33-27(39)20-6-9-24(29)19(16-20)7-10-26-35-34-25-4-2-3-11-38(25)26/h2-6,8-9,11,16-17H,12-15,18H2,1H3,(H,33,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<20	n/a	n/a	n/a	n/a	n/a	n/a
OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA” US Patent					Assay Description Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...				US Patent US9522910 (2016) BindingDB Entry DOI: 10.7270/Q2542MHG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640381 (Preparation of 3-((4-amino-7-((1r,4r)-4-hydroxycyc...) Show SMILES Cc1ccc(cc1C#Cc1cn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12)C(=O)Nc1cccc(c1)C(F)(F)F |r,wU:12.12,wD:15.16,(-4.21,5.61,;-2.67,5.61,;-1.9,6.95,;-.36,6.95,;.41,5.61,;-.36,4.28,;-1.9,4.28,;-2.67,2.95,;-3.44,1.61,;-4.21,.28,;-3.59,-1.13,;-4.73,-2.16,;-4.57,-3.69,;-3.16,-4.31,;-3,-5.85,;-4.25,-6.75,;-4.09,-8.28,;-5.65,-6.12,;-5.82,-4.59,;-6.06,-1.39,;-7.53,-1.86,;-8.67,-.83,;-8.35,.68,;-6.89,1.15,;-6.57,2.66,;-5.74,.12,;1.95,5.61,;2.72,4.28,;2.72,6.95,;4.26,6.95,;5.03,8.28,;6.57,8.28,;7.34,6.95,;6.6,5.57,;5.03,5.61,;7.37,4.23,;8.14,2.9,;6.03,3.46,;8.7,5,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640379 (Preparation of N-(3-((4-amino-7-ethyl-7H-pyrrolo[2...) Show SMILES CCn1cc(C#Cc2cc(NC(=O)c3cc(cc(c3)C(F)(F)F)-n3cnc(C)c3)ccc2C)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640382 (Preparation of 3-((4-amino-7-((1r,4r)-4-hydroxycyc...) Show SMILES Cc1ccc(cc1C#Cc1cn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12)C(=O)Nc1ccc(C)c(c1)C(F)(F)F |r,wU:12.12,wD:15.16,(-4.31,5.61,;-2.77,5.61,;-2,6.95,;-.46,6.95,;.31,5.61,;-.46,4.28,;-2,4.28,;-2.77,2.95,;-3.54,1.61,;-4.31,.28,;-3.69,-1.13,;-4.83,-2.16,;-4.67,-3.69,;-3.27,-4.31,;-3.11,-5.85,;-4.35,-6.75,;-4.19,-8.28,;-5.76,-6.12,;-5.92,-4.59,;-6.17,-1.39,;-7.63,-1.86,;-8.78,-.83,;-8.46,.68,;-6.99,1.15,;-6.67,2.66,;-5.85,.12,;1.85,5.61,;2.62,4.28,;2.62,6.95,;4.16,6.95,;4.93,8.28,;6.47,8.28,;7.24,6.95,;8.78,6.95,;6.49,5.57,;4.93,5.61,;7.26,4.23,;8.03,2.9,;8.6,5,;5.93,3.46,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640371 (Preparation of 3-((4-amino-7-isopropyl-7H-pyrrolo[...) Show SMILES CC(C)n1cc(C#Cc2cc(ccc2C)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640370 (Preparation of 3-((4-amino-7-isopropyl-7H-pyrrolo[...) Show SMILES CC(C)n1cc(C#Cc2cc(ccc2C)C(=O)Nc2cc(cc(c2)C(F)(F)F)-n2cnc(C)c2)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640369 (Preparation of 3-((4-amino-7-methyl-7H-pyrrolo[2,3...) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(c2)C#Cc2cn(C)c3ncnc(N)c23)cc(c1)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM614208 (US11746110, Example 3) Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1C#Cc1cnc2c(Nc3cnn(C)c3)nccn12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q29P35RC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640365 (Preparation of 3-((4-amino-7-ethyl-7H-pyrrolo[2,3-...) Show SMILES CCn1cc(C#Cc2cc(ccc2C)C(=O)Nc2cccc(n2)C(F)(F)F)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [T315I] (Homo sapiens (Human))	BDBM640368 (Preparation of 3-((4-amino-7-ethyl-7H-pyrrolo[2,3-...) Show SMILES CCn1cc(C#Cc2cc(ccc2C)C(=O)Nc2cc(cc(c2)C(F)(F)F)-n2cnc(C)c2)c2c(N)ncnc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair

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