Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 4678   

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))	BDBM13216 (BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...) Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	<0.200	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 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	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))	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 (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	20	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))	BDBM81736 (PPY-C) Show SMILES COc1ccccc1-c1c[nH]c2ncc(cc12)-c1cccc(NC(C)=O)c1 Show InChI InChI=1S/C22H19N3O2/c1-14(26)25-17-7-5-6-15(10-17)16-11-19-20(13-24-22(19)23-12-16)18-8-3-4-9-21(18)27-2/h3-13H,1-2H3,(H,23,24)(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	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 (Homo sapiens (Human))	BDBM81736 (PPY-C) Show SMILES COc1ccccc1-c1c[nH]c2ncc(cc12)-c1cccc(NC(C)=O)c1 Show InChI InChI=1S/C22H19N3O2/c1-14(26)25-17-7-5-6-15(10-17)16-11-19-20(13-24-22(19)23-12-16)18-8-3-4-9-21(18)27-2/h3-13H,1-2H3,(H,23,24)(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	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 (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	160	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))	BDBM13216 (BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...) Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	700	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 (Homo sapiens (Human))	BDBM13530 (4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...) Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	1.90E+3	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))	BDBM13216 (BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...) Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	>3.00E+4	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)