Compile Data Set for Download or QSAR

Found 888 hits with Last Name = 'xiao' and Initial = 'q'   

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
Thermolysin (Bacillus thermoproteolyticus)	BDBM50442257 (CHEMBL2028192) Show SMILES CC(C)C[C@H](NP([O-])(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-2/t12-,16-,17-,18-,19+,20+,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science and Technology Normal University Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin using FA-Fly-Leu-NH2 as substrate at pH 7.5 after 15 mins by Henderson plot analysis				Bioorg Med Chem 21: 6778-87 (2013) Article DOI: 10.1016/j.bmc.2013.07.052 BindingDB Entry DOI: 10.7270/Q2CF9RJ6
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50442257 (CHEMBL2028192) Show SMILES CC(C)C[C@H](NP([O-])(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-2/t12-,16-,17-,18-,19+,20+,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science and Technology Normal University Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin				Bioorg Med Chem 21: 6778-87 (2013) Article DOI: 10.1016/j.bmc.2013.07.052 BindingDB Entry DOI: 10.7270/Q2CF9RJ6
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50442256 (CHEMBL2442111) Show SMILES CC(C)C[C@H](NP([O-])(=O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O |r| Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-2/t12-,16-,17-,18-,19+,20+,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science and Technology Normal University Curated by ChEMBL					Assay Description Inhibition of Bacillus thermoproteolyticus thermolysin using FA-Fly-Leu-NH2 as substrate at pH 7.5 after 15 mins by Henderson plot analysis				Bioorg Med Chem 21: 6778-87 (2013) Article DOI: 10.1016/j.bmc.2013.07.052 BindingDB Entry DOI: 10.7270/Q2CF9RJ6
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50178352 (CHEMBL3814457) Show SMILES Oc1ccc(CNC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(Cl)cc2)cc1O |TLB:10:9:17.11.12:15,12:13:18:17.11.10,THB:10:11:15:18.9.14| Show InChI InChI=1S/C24H26ClNO3/c25-19-4-2-18(3-5-19)23-9-16-7-17(10-23)12-24(11-16,14-23)22(29)26-13-15-1-6-20(27)21(28)8-15/h1-6,8,16-17,27-28H,7,9-14H2,(H,26,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant SPHK1 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingo...				Bioorg Med Chem 24: 3218-30 (2016) Article DOI: 10.1016/j.bmc.2016.05.047 BindingDB Entry DOI: 10.7270/Q2377BN8
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50178352 (CHEMBL3814457) Show SMILES Oc1ccc(CNC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(Cl)cc2)cc1O |TLB:10:9:17.11.12:15,12:13:18:17.11.10,THB:10:11:15:18.9.14| Show InChI InChI=1S/C24H26ClNO3/c25-19-4-2-18(3-5-19)23-9-16-7-17(10-23)12-24(11-16,14-23)22(29)26-13-15-1-6-20(27)21(28)8-15/h1-6,8,16-17,27-28H,7,9-14H2,(H,26,29)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant SPHK2 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingo...				Bioorg Med Chem 24: 3218-30 (2016) Article DOI: 10.1016/j.bmc.2016.05.047 BindingDB Entry DOI: 10.7270/Q2377BN8
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50393642 (CHEMBL2158685) Show SMILES Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2 |TLB:14:9:26:15.13.12,14:13:8.9.10:26,THB:16:13:8:10.11.26,16:13:8.9.10:26,12:13:8:10.11.26,12:11:8:15.14.13| Show InChI InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of SPHK2 (unknown origin)				Bioorg Med Chem 24: 3218-30 (2016) Article DOI: 10.1016/j.bmc.2016.05.047 BindingDB Entry DOI: 10.7270/Q2377BN8
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50240721 ((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r| Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant SPHK2 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingo...				Bioorg Med Chem 24: 3218-30 (2016) Article DOI: 10.1016/j.bmc.2016.05.047 BindingDB Entry DOI: 10.7270/Q2377BN8
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50240721 ((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r| Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of His-tagged full length human recombinant SPHK1 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingo...				Bioorg Med Chem 24: 3218-30 (2016) Article DOI: 10.1016/j.bmc.2016.05.047 BindingDB Entry DOI: 10.7270/Q2377BN8
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50312869 (4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...) Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of SPHK1 (unknown origin)				Bioorg Med Chem 24: 3218-30 (2016) Article DOI: 10.1016/j.bmc.2016.05.047 BindingDB Entry DOI: 10.7270/Q2377BN8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50312869 (4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...) Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Peking Union Medical College and Chinese Academy of Medical Sciences Curated by ChEMBL					Assay Description Inhibition of SPHK2 (unknown origin)				Bioorg Med Chem 24: 3218-30 (2016) Article DOI: 10.1016/j.bmc.2016.05.047 BindingDB Entry DOI: 10.7270/Q2377BN8
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50591813 (CHEMBL5206715) Show SMILES CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(CC1)N1CCN(CCS(C)(=O)=O)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128729 BindingDB Entry DOI: 10.7270/Q2930Z4T
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50591813 (CHEMBL5206715) Show SMILES CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(CC1)N1CCN(CCS(C)(=O)=O)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128729 BindingDB Entry DOI: 10.7270/Q2930Z4T
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50591813 (CHEMBL5206715) Show SMILES CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(CC1)N1CCN(CCS(C)(=O)=O)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128729 BindingDB Entry DOI: 10.7270/Q2930Z4T
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50591813 (CHEMBL5206715) Show SMILES CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(CC1)N1CCN(CCS(C)(=O)=O)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128729 BindingDB Entry DOI: 10.7270/Q2930Z4T
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50166941 (CHEMBL3797606) Show SMILES COc1cc(ccc1Nc1ncc(SC)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1 Show InChI InChI=1S/C26H30N6O3S/c1-5-24(33)28-18-7-6-8-20(15-18)35-25-23(36-4)17-27-26(30-25)29-21-10-9-19(16-22(21)34-3)32-13-11-31(2)12-14-32/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,33)(H,27,29,30)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA				Bioorg Med Chem 24: 2673-80 (2016) Article DOI: 10.1016/j.bmc.2016.04.032 BindingDB Entry DOI: 10.7270/Q26W9D0T
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50166942 (CHEMBL3798501) Show SMILES COc1cc(ccc1Nc1ncc(SC)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(CC1)C(C)=O Show InChI InChI=1S/C27H30N6O4S/c1-5-25(35)29-19-7-6-8-21(15-19)37-26-24(38-4)17-28-27(31-26)30-22-10-9-20(16-23(22)36-3)33-13-11-32(12-14-33)18(2)34/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H,28,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA				Bioorg Med Chem 24: 2673-80 (2016) Article DOI: 10.1016/j.bmc.2016.04.032 BindingDB Entry DOI: 10.7270/Q26W9D0T
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50185140 (AP-26113 | Brigatinib | US11248003, Example Brigat...) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N1CCN(C)CC1 Show InChI InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128729 BindingDB Entry DOI: 10.7270/Q2930Z4T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50591813 (CHEMBL5206715) Show SMILES CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(CC1)N1CCN(CCS(C)(=O)=O)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128729 BindingDB Entry DOI: 10.7270/Q2930Z4T
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448442 (US10695347, Compound I-8) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCOCC1 Show InChI InChI=1S/C27H35ClN6O4S2/c1-18(2)40(35,36)26-23(8-15-39-26)30-25-21(28)17-29-27(32-25)31-22-5-4-20(16-24(22)37-3)33-9-6-19(7-10-33)34-11-13-38-14-12-34/h4-5,8,15-19H,6-7,9-14H2,1-3H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448455 (US10695347, Compound I-82) Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C27H37ClN6O3S2/c1-17(2)37-24-15-20(34-12-9-19(10-13-34)33(5)6)7-8-22(24)31-27-29-16-21(28)25(32-27)30-23-11-14-38-26(23)39(35,36)18(3)4/h7-8,11,14-19H,9-10,12-13H2,1-6H3,(H2,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448447 (US10695347, Compound I-13) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCN(C)CC1 Show InChI InChI=1S/C25H31ClN6O3S/c1-17(2)36(33,34)23-8-6-5-7-21(23)28-24-19(26)16-27-25(30-24)29-20-10-9-18(15-22(20)35-4)32-13-11-31(3)12-14-32/h5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448447 (US10695347, Compound I-13) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCN(C)CC1 Show InChI InChI=1S/C25H31ClN6O3S/c1-17(2)36(33,34)23-8-6-5-7-21(23)28-24-19(26)16-27-25(30-24)29-20-10-9-18(15-22(20)35-4)32-13-11-31(3)12-14-32/h5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448448 (US10695347, Compound I-14) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C27H35ClN6O3S/c1-18(2)38(35,36)25-9-7-6-8-23(25)30-26-21(28)17-29-27(32-26)31-22-11-10-20(16-24(22)37-5)34-14-12-19(13-15-34)33(3)4/h6-11,16-19H,12-15H2,1-5H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448448 (US10695347, Compound I-14) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C27H35ClN6O3S/c1-18(2)38(35,36)25-9-7-6-8-23(25)30-26-21(28)17-29-27(32-26)31-22-11-10-20(16-24(22)37-5)34-14-12-19(13-15-34)33(3)4/h6-11,16-19H,12-15H2,1-5H3,(H2,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448442 (US10695347, Compound I-8) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCOCC1 Show InChI InChI=1S/C27H35ClN6O4S2/c1-18(2)40(35,36)26-23(8-15-39-26)30-25-21(28)17-29-27(32-25)31-22-5-4-20(16-24(22)37-3)33-9-6-19(7-10-33)34-11-13-38-14-12-34/h4-5,8,15-19H,6-7,9-14H2,1-3H3,(H2,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448455 (US10695347, Compound I-82) Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C27H37ClN6O3S2/c1-17(2)37-24-15-20(34-12-9-19(10-13-34)33(5)6)7-8-22(24)31-27-29-16-21(28)25(32-27)30-23-11-14-38-26(23)39(35,36)18(3)4/h7-8,11,14-19H,9-10,12-13H2,1-6H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448450 (US10695347, Compound I-16) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)N1CCC(O)CC1 Show InChI InChI=1S/C23H28ClN5O4S2/c1-14(2)35(31,32)22-19(8-11-34-22)26-21-17(24)13-25-23(28-21)27-18-5-4-15(12-20(18)33-3)29-9-6-16(30)7-10-29/h4-5,8,11-14,16,30H,6-7,9-10H2,1-3H3,(H2,25,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448458 (US10695347, Compound I-86) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)C1=CCN(CC1)C(C)C |t:31| Show InChI InChI=1S/C26H32ClN5O3S2/c1-16(2)32-11-8-18(9-12-32)19-6-7-21(23(14-19)35-5)30-26-28-15-20(27)24(31-26)29-22-10-13-36-25(22)37(33,34)17(3)4/h6-8,10,13-17H,9,11-12H2,1-5H3,(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448458 (US10695347, Compound I-86) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)C1=CCN(CC1)C(C)C |t:31| Show InChI InChI=1S/C26H32ClN5O3S2/c1-16(2)32-11-8-18(9-12-32)19-6-7-21(23(14-19)35-5)30-26-28-15-20(27)24(31-26)29-22-10-13-36-25(22)37(33,34)17(3)4/h6-8,10,13-17H,9,11-12H2,1-5H3,(H2,28,29,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448461 (US10695347, Compound I-89) Show SMILES COc1cc(C2=CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1 |t:5| Show InChI InChI=1S/C25H29ClN6O3S/c1-15(2)36(33,34)24-20(6-5-9-28-24)30-23-19(26)14-29-25(32-23)31-21-12-16(3)18(13-22(21)35-4)17-7-10-27-11-8-17/h5-7,9,12-15,27H,8,10-11H2,1-4H3,(H2,29,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448465 (US10695347, Compound I-95) Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC(F)F)N2CCC(CC2)N(C)C)ncc1Cl Show InChI InChI=1S/C27H33ClF2N6O3S/c1-17(2)40(37,38)24-8-6-5-7-22(24)32-25-20(28)16-31-27(34-25)33-21-10-9-19(15-23(21)39-26(29)30)36-13-11-18(12-14-36)35(3)4/h5-10,15-18,26H,11-14H2,1-4H3,(H2,31,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448465 (US10695347, Compound I-95) Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC(F)F)N2CCC(CC2)N(C)C)ncc1Cl Show InChI InChI=1S/C27H33ClF2N6O3S/c1-17(2)40(37,38)24-8-6-5-7-22(24)32-25-20(28)16-31-27(34-25)33-21-10-9-19(15-23(21)39-26(29)30)36-13-11-18(12-14-36)35(3)4/h5-10,15-18,26H,11-14H2,1-4H3,(H2,31,32,33,34)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448466 (US10695347, Compound I-98) Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C27H36ClN7O3S/c1-17(2)39(36,37)26-21(8-7-11-29-26)31-25-20(28)16-30-27(33-25)32-22-14-18(3)23(15-24(22)38-6)35-12-9-19(10-13-35)34(4)5/h7-8,11,14-17,19H,9-10,12-13H2,1-6H3,(H2,30,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448466 (US10695347, Compound I-98) Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C27H36ClN7O3S/c1-17(2)39(36,37)26-21(8-7-11-29-26)31-25-20(28)16-30-27(33-25)32-22-14-18(3)23(15-24(22)38-6)35-12-9-19(10-13-35)34(4)5/h7-8,11,14-17,19H,9-10,12-13H2,1-6H3,(H2,30,31,32,33)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448468 (US10695347, Compound I-102) Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C)c(cc2OC(F)F)N2CCC(CC2)N(C)C)ncc1Cl Show InChI InChI=1S/C28H35ClF2N6O3S/c1-17(2)41(38,39)25-9-7-6-8-21(25)33-26-20(29)16-32-28(35-26)34-22-14-18(3)23(15-24(22)40-27(30)31)37-12-10-19(11-13-37)36(4)5/h6-9,14-17,19,27H,10-13H2,1-5H3,(H2,32,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448469 (US10695347, Compound I-103) Show SMILES COc1cc(CN2CCC(CC2)N(C)C)ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C29H38F2N6O4S/c1-19(2)42(38,39)26-9-7-6-8-23(26)33-27-25(41-28(30)31)17-32-29(35-27)34-22-11-10-20(16-24(22)40-5)18-37-14-12-21(13-15-37)36(3)4/h6-11,16-17,19,21,28H,12-15,18H2,1-5H3,(H2,32,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448470 (US10695347, Compound I-107) Show SMILES COc1cc(CN2CCC(CC2)N(C)C)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C27H36ClN7O3S/c1-18(2)39(36,37)26-23(7-6-12-29-26)31-25-21(28)16-30-27(33-25)32-22-9-8-19(15-24(22)38-5)17-35-13-10-20(11-14-35)34(3)4/h6-9,12,15-16,18,20H,10-11,13-14,17H2,1-5H3,(H2,30,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448473 (US10695347, Compound I-111) Show SMILES COc1cc(ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C28H36F2N6O4S/c1-18(2)41(37,38)25-9-7-6-8-22(25)32-26-24(40-27(29)30)17-31-28(34-26)33-21-11-10-20(16-23(21)39-5)36-14-12-19(13-15-36)35(3)4/h6-11,16-19,27H,12-15H2,1-5H3,(H2,31,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448473 (US10695347, Compound I-111) Show SMILES COc1cc(ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C28H36F2N6O4S/c1-18(2)41(37,38)25-9-7-6-8-22(25)32-26-24(40-27(29)30)17-31-28(34-26)33-21-11-10-20(16-23(21)39-5)36-14-12-19(13-15-36)35(3)4/h6-11,16-19,27H,12-15H2,1-5H3,(H2,31,32,33,34)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448474 (US10695347, Compound I-112) Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C29H38F2N6O4S/c1-18(2)42(38,39)26-10-8-7-9-21(26)33-27-25(41-28(30)31)17-32-29(35-27)34-22-15-19(3)23(16-24(22)40-6)37-13-11-20(12-14-37)36(4)5/h7-10,15-18,20,28H,11-14H2,1-6H3,(H2,32,33,34,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448474 (US10695347, Compound I-112) Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C29H38F2N6O4S/c1-18(2)42(38,39)26-10-8-7-9-21(26)33-27-25(41-28(30)31)17-32-29(35-27)34-22-15-19(3)23(16-24(22)40-6)37-13-11-20(12-14-37)36(4)5/h7-10,15-18,20,28H,11-14H2,1-6H3,(H2,32,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448475 (US10695347, Compound I-113) Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C30H40F2N6O4S/c1-19(2)41-25-17-22(38-15-13-21(14-16-38)37(5)6)11-12-23(25)35-30-33-18-26(42-29(31)32)28(36-30)34-24-9-7-8-10-27(24)43(39,40)20(3)4/h7-12,17-21,29H,13-16H2,1-6H3,(H2,33,34,35,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448475 (US10695347, Compound I-113) Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N(C)C Show InChI InChI=1S/C30H40F2N6O4S/c1-19(2)41-25-17-22(38-15-13-21(14-16-38)37(5)6)11-12-23(25)35-30-33-18-26(42-29(31)32)28(36-30)34-24-9-7-8-10-27(24)43(39,40)20(3)4/h7-12,17-21,29H,13-16H2,1-6H3,(H2,33,34,35,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448476 (US10695347, Compound I-114) Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC(F)F)N2CCC(CC2)N(C)C)ncc1OC(F)F Show InChI InChI=1S/C28H34F4N6O4S/c1-17(2)43(39,40)24-8-6-5-7-21(24)34-25-23(42-27(31)32)16-33-28(36-25)35-20-10-9-19(15-22(20)41-26(29)30)38-13-11-18(12-14-38)37(3)4/h5-10,15-18,26-27H,11-14H2,1-4H3,(H2,33,34,35,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448476 (US10695347, Compound I-114) Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC(F)F)N2CCC(CC2)N(C)C)ncc1OC(F)F Show InChI InChI=1S/C28H34F4N6O4S/c1-17(2)43(39,40)24-8-6-5-7-21(24)34-25-23(42-27(31)32)16-33-28(36-25)35-20-10-9-19(15-22(20)41-26(29)30)38-13-11-18(12-14-38)37(3)4/h5-10,15-18,26-27H,11-14H2,1-4H3,(H2,33,34,35,36)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448477 (US10695347, Compound I-115) Show SMILES CC(C)Oc1cc(N2CCN(CC2)C(C)C)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C31H42F2N6O4S/c1-19(2)38-12-14-39(15-13-38)25-17-26(42-20(3)4)24(16-22(25)7)36-31-34-18-27(43-30(32)33)29(37-31)35-23-10-8-9-11-28(23)44(40,41)21(5)6/h8-11,16-21,30H,12-15H2,1-7H3,(H2,34,35,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M] (Homo sapiens (Human))	BDBM448477 (US10695347, Compound I-115) Show SMILES CC(C)Oc1cc(N2CCN(CC2)C(C)C)c(C)cc1Nc1ncc(OC(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C31H42F2N6O4S/c1-19(2)38-12-14-39(15-13-38)25-17-26(42-20(3)4)24(16-22(25)7)36-31-34-18-27(43-30(32)33)29(37-31)35-23-10-8-9-11-28(23)44(40,41)21(5)6/h8-11,16-21,30H,12-15H2,1-7H3,(H2,34,35,36,37)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM439100 (US10604502, Ex # 88) Show SMILES Cc1cc2n(cc(-c3cncc4NC(C)(C)C=Cc34)c2cc1C#N)[C@H]1CC[C@H](O)CC1 |r,wU:24.27,wD:27.31,c:16,(-6.1,.69,;-4.64,1.16,;-3.49,.13,;-2.03,.61,;-.69,-.16,;.45,.87,;-.17,2.28,;.6,3.61,;-.17,4.94,;.6,6.28,;2.14,6.28,;2.91,4.94,;4.45,4.94,;5.22,3.61,;6.55,4.38,;6.55,2.84,;4.45,2.28,;2.91,2.28,;2.14,3.61,;-1.71,2.12,;-2.85,3.15,;-4.32,2.67,;-5.46,3.7,;-6.55,4.79,;-.53,-1.69,;.88,-2.3,;1.07,-3.82,;-.16,-4.75,;.02,-6.28,;-1.58,-4.14,;-1.76,-2.62,)| Show InChI InChI=1S/C26H28N4O/c1-16-10-25-21(11-17(16)12-27)23(15-30(25)18-4-6-19(31)7-5-18)22-13-28-14-24-20(22)8-9-26(2,3)29-24/h8-11,13-15,18-19,29,31H,4-7H2,1-3H3/t18-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Representative compounds of the present invention were serially and separately diluted 3-fold in DMSO to obtain a total of twelve concentrations. The...				US Patent US10604502 (2020) BindingDB Entry DOI: 10.7270/Q2MW2M62
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM439120 (US10604502, Ex # 108) Show SMILES CN(C)S(=O)(=O)[C@H]1CC[C@@H](CC1)n1cc(-c2cncc(N)c2Cl)c2cc(C#N)c(C)cc12 |r,wU:9.12,wD:6.5,(5.64,-4.74,;4.55,-5.83,;4.95,-7.32,;3.06,-5.43,;1.58,-5.03,;1.97,-6.52,;2.59,-3.96,;3.62,-2.82,;3.14,-1.36,;1.64,-1.04,;.61,-2.18,;1.08,-3.64,;1.16,.43,;2.06,1.68,;1.16,2.92,;1.64,4.39,;.61,5.53,;1.08,6.99,;2.59,7.32,;3.62,6.17,;5.12,6.49,;3.14,4.71,;4.17,3.56,;-.31,2.45,;-1.64,3.22,;-2.97,2.45,;-4.31,3.22,;-5.64,3.99,;-2.97,.91,;-4.31,.14,;-1.64,.14,;-.31,.91,)| Show InChI InChI=1S/C23H26ClN5O2S/c1-14-8-22-18(9-15(14)10-25)20(19-11-27-12-21(26)23(19)24)13-29(22)16-4-6-17(7-5-16)32(30,31)28(2)3/h8-9,11-13,16-17H,4-7,26H2,1-3H3/t16-,17-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Representative compounds of the present invention were serially and separately diluted 3-fold in DMSO to obtain a total of twelve concentrations. The...				US Patent US10604502 (2020) BindingDB Entry DOI: 10.7270/Q2MW2M62
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM448435 (US10695347, Compound I-1) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccsc2S(=O)(=O)C(C)C)n1)N1CCOCC1 Show InChI InChI=1S/C22H26ClN5O4S2/c1-14(2)34(29,30)21-18(6-11-33-21)25-20-16(23)13-24-22(27-20)26-17-5-4-15(12-19(17)31-3)28-7-9-32-10-8-28/h4-6,11-14H,7-10H2,1-3H3,(H2,24,25,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
HUBEI BIO-PHARMACEUTICAL INDUSTRIAL TECHNOLOGICAL INSTITUTE, INC. US Patent					Assay Description 1× Kinase Buffer 50 mM HEPES. pH 7.5 0.0015% Brij-35 10 mM MgCl2 2 mM DTT 2) stop buffer 100 mM HEPES, pH 7...				US Patent US10695347 (2020) BindingDB Entry DOI: 10.7270/Q2M90CQ8
					More data for this Ligand-Target Pair

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