Compile Data Set for Download or QSAR

Found 773 hits with Last Name = 'zhong' and Initial = 'b'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50280116 (CHEMBL4177355) Show SMILES [H][C@@]12CN([C@@H](CCc3c(F)cncc3NC(=O)[C@@H](N)[C@@H](c3ccc(Cl)cc3)c3cc(F)cc(F)c3)CN1)S(=O)(=O)CCC2 |r| Show InChI InChI=1S/C29H31ClF3N5O3S/c30-19-5-3-17(4-6-19)27(18-10-20(31)12-21(32)11-18)28(34)29(39)37-26-15-35-14-25(33)24(26)8-7-23-13-36-22-2-1-9-42(40,41)38(23)16-22/h3-6,10-12,14-15,22-23,27-28,36H,1-2,7-9,13,16,34H2,(H,37,39)/t22-,23+,27+,28+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0120	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Inc Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate preincubated for 30 mins f...				ACS Med Chem Lett 8: 1292-1297 (2017) Article DOI: 10.1021/acsmedchemlett.7b00386 BindingDB Entry DOI: 10.7270/Q2K35X57
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.0130	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Inc Curated by ChEMBL					Assay Description Inhibition of GAR transformylase from Lactobacillus casei				ACS Med Chem Lett 8: 1292-1297 (2017) Article DOI: 10.1021/acsmedchemlett.7b00386 BindingDB Entry DOI: 10.7270/Q2K35X57
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM13934 (Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Inc Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate preincubated for 30 mins f...				ACS Med Chem Lett 8: 1292-1297 (2017) Article DOI: 10.1021/acsmedchemlett.7b00386 BindingDB Entry DOI: 10.7270/Q2K35X57
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50190623 (CHEMBL3828743) Show SMILES N[C@@H]([C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1 |r| Show InChI InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Inc Curated by ChEMBL					Assay Description Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-(beta-naphtyl)Ala-Pro-Ile-Val as substrate preincubated for 30 mins f...				ACS Med Chem Lett 8: 1292-1297 (2017) Article DOI: 10.1021/acsmedchemlett.7b00386 BindingDB Entry DOI: 10.7270/Q2K35X57
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Rattus norvegicus (Rat))	BDBM86731 (CAS_74191-85-8 | Doxazosin | UK 33,274) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1 Show InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Case Western Reserve University School of Medicine Curated by ChEMBL					Assay Description Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis				Eur J Med Chem 143: 1261-1276 (2018) Article DOI: 10.1016/j.ejmech.2017.10.026 BindingDB Entry DOI: 10.7270/Q2D50QG1
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113626 (CHEMBL3604634) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159537 (CHEMBL3785722) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1C Show InChI InChI=1S/C28H39N7O3S/c1-17(2)39(36,37)27-24(16-35(6)33-27)30-26-19(4)15-29-28(32-26)31-23-13-18(3)22(14-25(23)38-21-7-8-21)20-9-11-34(5)12-10-20/h13-17,20-21H,7-12H2,1-6H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159539 (CHEMBL3787598) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1F Show InChI InChI=1S/C27H36FN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159541 (CHEMBL3785890) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1C#N Show InChI InChI=1S/C28H36N8O3S/c1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19/h12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113508 (CHEMBL3604649) Show SMILES CC(C)N1CCC(CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C Show InChI InChI=1S/C29H40ClN7O3S/c1-17(2)37-11-9-20(10-12-37)22-14-26(40-21-7-8-21)24(13-19(22)5)33-29-31-15-23(30)27(34-29)32-25-16-36(6)35-28(25)41(38,39)18(3)4/h13-18,20-21H,7-12H2,1-6H3,(H2,31,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113518 (CHEMBL3604646) Show SMILES CC(C)Oc1cc(C2CN(C)C2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C25H34ClN7O3S/c1-14(2)36-22-9-18(17-11-32(6)12-17)16(5)8-20(22)29-25-27-10-19(26)23(30-25)28-21-13-33(7)31-24(21)37(34,35)15(3)4/h8-10,13-15,17H,11-12H2,1-7H3,(H2,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113514 (CHEMBL3604652) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(CCN(C)C)cc2OC2CC2)ncc1Cl Show InChI InChI=1S/C25H34ClN7O3S/c1-15(2)37(34,35)24-21(14-33(6)31-24)28-23-19(26)13-27-25(30-23)29-20-11-16(3)17(9-10-32(4)5)12-22(20)36-18-7-8-18/h11-15,18H,7-10H2,1-6H3,(H2,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113627 (CHEMBL3604633) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCNCC2)ncc1Cl Show InChI InChI=1S/C26H34ClN7O3S/c1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18/h11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113626 (CHEMBL3604634) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Rattus norvegicus (Rat))	BDBM50284027 (CHEMBL4170029) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)CCCCCCCCCCC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1 Show InChI InChI=1S/C40H56N10O6/c1-53-31-23-27-29(25-33(31)55-3)43-39(45-37(27)41)49-19-15-47(16-20-49)35(51)13-11-9-7-5-6-8-10-12-14-36(52)48-17-21-50(22-18-48)40-44-30-26-34(56-4)32(54-2)24-28(30)38(42)46-40/h23-26H,5-22H2,1-4H3,(H2,41,43,45)(H2,42,44,46)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Case Western Reserve University School of Medicine Curated by ChEMBL					Assay Description Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis				Eur J Med Chem 143: 1261-1276 (2018) Article DOI: 10.1016/j.ejmech.2017.10.026 BindingDB Entry DOI: 10.7270/Q2D50QG1
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159514 (CHEMBL3785607) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCS(=O)(=O)CC2)ncc1Cl Show InChI InChI=1S/C26H33ClN6O5S2/c1-15(2)40(36,37)25-22(14-33(4)32-25)29-24-20(27)13-28-26(31-24)30-21-11-16(3)19(12-23(21)38-18-5-6-18)17-7-9-39(34,35)10-8-17/h11-15,17-18H,5-10H2,1-4H3,(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159522 (CHEMBL3785711) Show SMILES CC(C)CS(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC(C)C)C2CCNCC2)ncc1Cl Show InChI InChI=1S/C27H38ClN7O3S/c1-16(2)15-39(36,37)26-23(14-35(6)34-26)31-25-21(28)13-30-27(33-25)32-22-11-18(5)20(12-24(22)38-17(3)4)19-7-9-29-10-8-19/h11-14,16-17,19,29H,7-10,15H2,1-6H3,(H2,30,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159531 (CHEMBL3786148) Show SMILES CN1CCC(CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)cc1C Show InChI InChI=1S/C25H29ClN8O/c1-15-10-20(23(35-17-4-5-17)11-18(15)16-6-8-33(2)9-7-16)30-25-28-13-19(26)24(31-25)29-22-14-34(3)32-21(22)12-27/h10-11,13-14,16-17H,4-9H2,1-3H3,(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159536 (CHEMBL3786916) Show SMILES CC(C)S(=O)(=O)c1sc(C)nc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C27H35ClN6O3S2/c1-15(2)39(35,36)26-25(30-17(4)38-26)32-24-21(28)14-29-27(33-24)31-22-12-16(3)20(13-23(22)37-19-6-7-19)18-8-10-34(5)11-9-18/h12-15,18-19H,6-11H2,1-5H3,(H2,29,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113510 (CHEMBL3604656) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCCN(C)C2)ncc1Cl Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)13-29-27(32-25)31-22-11-17(3)20(12-24(22)38-19-8-9-19)18-7-6-10-34(4)14-18/h11-13,15-16,18-19H,6-10,14H2,1-5H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113522 (CHEMBL3604642) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C26H33ClFN7O3S/c1-15(2)39(36,37)25-22(14-35(4)33-25)30-24-19(27)13-29-26(32-24)31-21-12-20(28)18(11-23(21)38-17-5-6-17)16-7-9-34(3)10-8-16/h11-17H,5-10H2,1-4H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113523 (CHEMBL3604641) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C26H34ClN7O3S/c1-16(2)38(35,36)25-22(15-34(4)32-25)29-24-20(27)14-28-26(31-24)30-21-8-5-18(13-23(21)37-19-6-7-19)17-9-11-33(3)12-10-17/h5,8,13-17,19H,6-7,9-12H2,1-4H3,(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM235541 (US9359338, Exe. 151) Show SMILES FC1(F)CCOc2ccc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3)cc12 Show InChI InChI=1S/C25H22F2N4O4/c26-25(27)10-12-34-21-8-5-17(13-20(21)25)30-24(33)29-16-3-6-18(7-4-16)35-19-9-11-28-22(14-19)31-23(32)15-1-2-15/h3-9,11,13-15H,1-2,10,12H2,(H,28,31,32)(H2,29,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use ADP-GLO™ assay kit from Promega to evaluate the inhibitory activity of compounds at B-Raf. [Instrument]: PerKinElmer...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM235412 (US9359338, Exe. 022 | US9359338, Exe. 027) Show SMILES Fc1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Oc1ccnc(NC(=O)C2CC2)c1 Show InChI InChI=1S/C23H17ClF4N4O3/c24-17-5-3-13(9-16(17)23(26,27)28)30-22(34)31-14-4-6-19(18(25)10-14)35-15-7-8-29-20(11-15)32-21(33)12-1-2-12/h3-12H,1-2H2,(H,29,32,33)(H2,30,31,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use ADP-GLO™ assay kit from Promega to evaluate the inhibitory activity of compounds at B-Raf. [Instrument]: PerKinElmer...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM235627 (US9359338, Exe. 237) Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)cc(OCC2CNC2)c1 Show InChI InChI=1S/C27H26F3N5O4/c28-27(29,30)18-9-20(11-23(10-18)38-15-16-13-31-14-16)34-26(37)33-19-3-5-21(6-4-19)39-22-7-8-32-24(12-22)35-25(36)17-1-2-17/h3-12,16-17,31H,1-2,13-15H2,(H,32,35,36)(H2,33,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use ADP-GLO™ assay kit from Promega to evaluate the inhibitory activity of compounds at B-Raf. [Instrument]: PerKinElmer...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235451 (US9359338, Exe. 061) Show SMILES Fc1cc(NC(=O)Nc2cccc(c2)C(F)(F)F)ccc1Oc1ccnc(NC(=O)C2CC2)c1 Show InChI InChI=1S/C23H18F4N4O3/c24-18-11-16(30-22(33)29-15-3-1-2-14(10-15)23(25,26)27)6-7-19(18)34-17-8-9-28-20(12-17)31-21(32)13-4-5-13/h1-3,6-13H,4-5H2,(H,28,31,32)(H2,29,30,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.73	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235419 (US9359338, Exe. 029) Show SMILES Fc1cc(Oc2ccnc(NC(=O)C3CC3)c2)ccc1NC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F Show InChI InChI=1S/C23H17ClF4N4O3/c24-17-5-3-13(9-16(17)23(26,27)28)30-22(34)31-19-6-4-14(10-18(19)25)35-15-7-8-29-20(11-15)32-21(33)12-1-2-12/h3-12H,1-2H2,(H,29,32,33)(H2,30,31,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113626 (CHEMBL3604634) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159541 (CHEMBL3785890) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1C#N Show InChI InChI=1S/C28H36N8O3S/c1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19/h12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113517 (CHEMBL3604647) Show SMILES CC(C)Oc1cc(C2CCNC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C25H34ClN7O3S/c1-14(2)36-22-10-18(17-7-8-27-11-17)16(5)9-20(22)30-25-28-12-19(26)23(31-25)29-21-13-33(6)32-24(21)37(34,35)15(3)4/h9-10,12-15,17,27H,7-8,11H2,1-6H3,(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113519 (CHEMBL3604645) Show SMILES CC(C)Oc1cc(C2CNC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C24H32ClN7O3S/c1-13(2)35-21-8-17(16-9-26-10-16)15(5)7-19(21)29-24-27-11-18(25)22(30-24)28-20-12-32(6)31-23(20)36(33,34)14(3)4/h7-8,11-14,16,26H,9-10H2,1-6H3,(H2,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113521 (CHEMBL3604643) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(Cl)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C26H33Cl2N7O3S/c1-15(2)39(36,37)25-22(14-35(4)33-25)30-24-20(28)13-29-26(32-24)31-21-12-19(27)18(11-23(21)38-17-5-6-17)16-7-9-34(3)10-8-16/h11-17H,5-10H2,1-4H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113629 (CHEMBL3604632) Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C27H38ClN7O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair				3D Structure (crystal)
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113516 (CHEMBL3604650) Show SMILES COCCc1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C Show InChI InChI=1S/C24H31ClN6O4S/c1-14(2)36(32,33)23-20(13-31(4)30-23)27-22-18(25)12-26-24(29-22)28-19-10-15(3)16(8-9-34-5)11-21(19)35-17-6-7-17/h10-14,17H,6-9H2,1-5H3,(H2,26,27,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113511 (CHEMBL3604655) Show SMILES CCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C Show InChI InChI=1S/C24H30ClN7O4S/c1-6-26-22(33)16-10-20(36-15-7-8-15)18(9-14(16)4)29-24-27-11-17(25)21(30-24)28-19-12-32(5)31-23(19)37(34,35)13(2)3/h9-13,15H,6-8H2,1-5H3,(H,26,33)(H2,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113627 (CHEMBL3604633) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCNCC2)ncc1Cl Show InChI InChI=1S/C26H34ClN7O3S/c1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18/h11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113626 (CHEMBL3604634) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C27H36ClN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113507 (CHEMBL3604648) Show SMILES CC(C)Oc1cc(C2CCN(C)C2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C26H36ClN7O3S/c1-15(2)37-23-11-19(18-8-9-33(6)13-18)17(5)10-21(23)30-26-28-12-20(27)24(31-26)29-22-14-34(7)32-25(22)38(35,36)16(3)4/h10-12,14-16,18H,8-9,13H2,1-7H3,(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50113522 (CHEMBL3604642) Show SMILES CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(cc2OC2CC2)C2CCN(C)CC2)ncc1Cl Show InChI InChI=1S/C26H33ClFN7O3S/c1-15(2)39(36,37)25-22(14-35(4)33-25)30-24-19(27)13-29-26(32-24)31-21-12-20(28)18(11-23(21)38-17-5-6-17)16-7-9-34(3)10-8-16/h11-17H,5-10H2,1-4H3,(H2,29,30,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 25: 3738-43 (2015) Article DOI: 10.1016/j.bmcl.2015.06.021 BindingDB Entry DOI: 10.7270/Q208674B
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235405 (US9359338, Exe. 015) Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)nc2)ccc1Cl Show InChI InChI=1S/C21H16ClF3N6O3/c22-15-5-3-12(7-14(15)21(23,24)25)29-20(33)30-13-4-6-17(26-9-13)34-18-8-16(27-10-28-18)31-19(32)11-1-2-11/h3-11H,1-2H2,(H2,29,30,33)(H,27,28,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235431 (US9359338, Exe. 041) Show SMILES CC1CN(C(=O)O1)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H23F4N5O5/c1-14-13-36(26(39)40-14)19-9-16(27(29,30)31)8-18(10-19)34-25(38)33-17-4-5-22(21(28)11-17)41-20-6-7-32-23(12-20)35-24(37)15-2-3-15/h4-12,14-15H,2-3,13H2,1H3,(H,32,35,37)(H2,33,34,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235412 (US9359338, Exe. 022 | US9359338, Exe. 027) Show SMILES Fc1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Oc1ccnc(NC(=O)C2CC2)c1 Show InChI InChI=1S/C23H17ClF4N4O3/c24-17-5-3-13(9-16(17)23(26,27)28)30-22(34)31-14-4-6-19(18(25)10-14)35-15-7-8-29-20(11-15)32-21(33)12-1-2-12/h3-12H,1-2H2,(H,29,32,33)(H2,30,31,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Rattus norvegicus (Rat))	BDBM50284026 (CHEMBL4166644) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)Cc1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-28(23)30)34-14-12-33(13-15-34)27(35)16-20-8-10-22(11-9-20)38-19-21-6-4-3-5-7-21/h3-11,17-18H,12-16,19H2,1-2H3,(H2,30,31,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Case Western Reserve University School of Medicine Curated by ChEMBL					Assay Description Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis				Eur J Med Chem 143: 1261-1276 (2018) Article DOI: 10.1016/j.ejmech.2017.10.026 BindingDB Entry DOI: 10.7270/Q2D50QG1
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235541 (US9359338, Exe. 151) Show SMILES FC1(F)CCOc2ccc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3)cc12 Show InChI InChI=1S/C25H22F2N4O4/c26-25(27)10-12-34-21-8-5-17(13-20(21)25)30-24(33)29-16-3-6-18(7-4-16)35-19-9-11-28-22(14-19)31-23(32)15-1-2-15/h3-9,11,13-15H,1-2,10,12H2,(H,28,31,32)(H2,29,30,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235520 (US9359338, Exe. 130) Show SMILES CS(=O)(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)nc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C23H20F3N5O5S/c1-37(34,35)18-9-14(23(24,25)26)8-16(10-18)30-22(33)29-15-4-5-20(28-12-15)36-17-6-7-27-19(11-17)31-21(32)13-2-3-13/h4-13H,2-3H2,1H3,(H,27,31,32)(H2,29,30,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM235454 (US9359338, Exe. 064) Show SMILES CN1CCN(Cc2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3)cc(c2)C(F)(F)F)CC1 Show InChI InChI=1S/C29H31F3N6O3/c1-37-10-12-38(13-11-37)18-19-14-21(29(30,31)32)16-23(15-19)35-28(40)34-22-4-6-24(7-5-22)41-25-8-9-33-26(17-25)36-27(39)20-2-3-20/h4-9,14-17,20H,2-3,10-13,18H2,1H3,(H,33,36,39)(H2,34,35,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use ADP-GLO™ assay kit from Promega to evaluate the inhibitory activity of compounds at B-Raf. [Instrument]: PerKinElmer...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM235571 (US9359338, Exe. 181) Show SMILES CC(F)(F)c1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1 Show InChI InChI=1S/C24H20F4N4O3/c1-24(27,28)14-4-6-17(25)19(10-14)31-23(34)30-15-5-7-20(18(26)11-15)35-16-8-9-29-21(12-16)32-22(33)13-2-3-13/h4-13H,2-3H2,1H3,(H,29,32,33)(H2,30,31,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use ADP-GLO™ assay kit from Promega to evaluate the inhibitory activity of compounds at B-Raf. [Instrument]: PerKinElmer...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 [790-1356] (Homo sapiens (Human))	BDBM235565 (US9359338, Exe. 175) Show SMILES Fc1cc(NC(=O)Nc2cccc(OC(F)(F)F)c2)ccc1Oc1ccnc(NC(=O)C2CC2)c1 Show InChI InChI=1S/C23H18F4N4O4/c24-18-11-15(30-22(33)29-14-2-1-3-17(10-14)35-23(25,26)27)6-7-19(18)34-16-8-9-28-20(12-16)31-21(32)13-4-5-13/h1-3,6-13H,4-5H2,(H,28,31,32)(H2,29,30,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	30
CROWN BIOSCIENCE INC. (Taiwan) US Patent					Assay Description [Experimental method]: Use Lance@Ultra Ulight™-TK assay kit from PerKinElmer to evaluate the inhibitory activity of compounds at KDR kinase. [I...				US Patent US9359338 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M7N
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159513 (CHEMBL3785825) Show SMILES CC(C)N[C@H]1CC[C@H](CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C |r,wU:7.10,4.3,(1.33,9.7,;1.33,8.47,;2.4,7.86,;-0,7.7,;-0,6.16,;1.33,5.39,;1.33,3.85,;,3.08,;-1.33,3.85,;-1.34,5.39,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;4,-.77,;5.46,-.81,;4.69,.52,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-2.67,-3.07,;-4.01,-3.84,;-4.01,-5.38,;-5.08,-5.99,;-2.68,-6.15,;-2.68,-7.7,;-1.35,-8.47,;.04,-7.83,;1.07,-8.98,;2.29,-8.85,;.3,-10.31,;-1.21,-9.99,;-2.36,-11.01,;-2.11,-12.22,;-3.28,-11.83,;-3.82,-10.52,;-4.74,-11.34,;-4.07,-9.32,;-1.34,-5.39,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,)| Show InChI InChI=1S/C30H42ClN7O3S/c1-17(2)33-21-9-7-20(8-10-21)23-14-27(41-22-11-12-22)25(13-19(23)5)35-30-32-15-24(31)28(36-30)34-26-16-38(6)37-29(26)42(39,40)18(3)4/h13-18,20-22,33H,7-12H2,1-6H3,(H2,32,34,35,36)/t20-,21+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50159517 (CHEMBL3785928) Show SMILES CC(C)N[C@H]1CC[C@@H](CC1)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C |r,wU:7.10,wD:4.3,(1.33,9.7,;1.33,8.47,;2.4,7.86,;-0,7.7,;-0,6.16,;-1.34,5.39,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;4,-.77,;5.46,-.81,;4.69,.52,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-2.67,-3.07,;-4.01,-3.84,;-4.01,-5.38,;-5.08,-5.99,;-2.68,-6.15,;-2.68,-7.7,;-1.35,-8.47,;.04,-7.83,;1.07,-8.98,;2.29,-8.85,;.3,-10.31,;-1.21,-9.99,;-2.36,-11.01,;-2.11,-12.22,;-3.28,-11.83,;-3.82,-10.52,;-4.74,-11.34,;-4.07,-9.32,;-1.34,-5.39,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,)| Show InChI InChI=1S/C30H42ClN7O3S/c1-17(2)33-21-9-7-20(8-10-21)23-14-27(41-22-11-12-22)25(13-19(23)5)35-30-32-15-24(31)28(36-30)34-26-16-38(6)37-29(26)42(39,40)18(3)4/h13-18,20-22,33H,7-12H2,1-6H3,(H2,32,34,35,36)/t20-,21-	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Pearl Biotech Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay				Bioorg Med Chem Lett 26: 1910-8 (2016) Article DOI: 10.1016/j.bmcl.2016.03.017 BindingDB Entry DOI: 10.7270/Q26M38QJ
					More data for this Ligand-Target Pair

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