Compile Data Set for Download or QSAR

Found 2098 hits with Last Name = 'bai' and Initial = 's'   

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
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	-61.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...				J Med Chem 46: 4405-18 (2003) Article DOI: 10.1021/jm020578e BindingDB Entry DOI: 10.7270/Q2TT4P78
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Tested in vitro for inhibition of human Coagulation factor X				J Med Chem 46: 5298-315 (2003) Article DOI: 10.1021/jm030212h BindingDB Entry DOI: 10.7270/Q2ZW1MP2
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207217 (US9260439, 194 | US9260439, 238 | US9260439, 239) Show SMILES CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	<0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM340314 ((Scheme A): Preparation of 2,2-difluoroethyl (3S)-...) Show SMILES Nc1ncc(cn1)-c1nc(nc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)c1F)N1CCOCC1 |r| Show InChI InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	<0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM340384 (US9758538, Example 72) Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1nc(nc(c1F)-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C19H25FN8O4/c1-31-18(30)28-3-2-19(10-28,11-29)26-15-13(20)14(12-8-22-16(21)23-9-12)24-17(25-15)27-4-6-32-7-5-27/h8-9,29H,2-7,10-11H2,1H3,(H2,21,22,23)(H,24,25,26)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207196 (US9260439, 173) Show SMILES CNS(=O)(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C20H29N9O3S/c1-20(4-6-28(13-20)33(30,31)22-2)29-5-3-15-16(14-11-23-18(21)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12,22H,3-10,13H2,1-2H3,(H2,21,23,24)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207378 (US9260439, 262) Show SMILES CC(C)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 Show InChI InChI=1S/C23H32N8O2/c1-15(2)20(32)30-7-5-23(3,14-30)31-6-4-17-18(16-12-25-21(24)26-13-16)27-22(28-19(17)31)29-8-10-33-11-9-29/h12-13,15H,4-11,14H2,1-3H3,(H2,24,25,26)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM340336 (US9758538, Example 24) Show SMILES CC(C)(C)OC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C22H32N8O4/c1-21(2,3)34-20(32)30-5-4-22(13-30,14-31)28-17-10-16(15-11-24-18(23)25-12-15)26-19(27-17)29-6-8-33-9-7-29/h10-12,31H,4-9,13-14H2,1-3H3,(H2,23,24,25)(H,26,27,28)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM340346 (US9758538, Example 34) Show SMILES COC(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C19H26N8O4/c1-30-18(29)27-3-2-19(11-27,12-28)25-15-8-14(13-9-21-16(20)22-10-13)23-17(24-15)26-4-6-31-7-5-26/h8-10,28H,2-7,11-12H2,1H3,(H2,20,21,22)(H,23,24,25)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12852 (4-{[2-(4-{[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trif...) Show SMILES C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(nn3-c3ccc4onc(N)c4c3)C(F)(F)F)c(F)c2)CCOCC1 Show InChI InChI=1S/C30H26F4N6O3/c1-40(10-12-42-13-11-40)17-19-4-2-3-5-21(19)18-6-8-24(23(31)14-18)36-29(41)25-16-27(30(32,33)34)37-39(25)20-7-9-26-22(15-20)28(35)38-43-26/h2-9,14-16H,10-13,17H2,1H3,(H2-,35,36,38,41)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0200	-60.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 1795-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.010 BindingDB Entry DOI: 10.7270/Q2FB515N
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human))	BDBM50018830 (CHEMBL3286830 | US10543199, Compound PF-06463922 |...) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	<0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of ROS1 (unknown origin) by off-chip mobility shift assay				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018836 (CHEMBL3286826) Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r| Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	<0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human))	BDBM50448785 (CHEMBL3128069) Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay				J Med Chem 57: 1170-87 (2014) Article DOI: 10.1021/jm401805h BindingDB Entry DOI: 10.7270/Q29C6ZX5
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM340391 (US9758538, Example 79) Show SMILES Nc1ncc(cn1)-c1cc(N[C@@]2(CO)CCN(C2)C(=O)OCC(F)F)nc(n1)N1CCOCC1 |r| Show InChI InChI=1S/C20H26F2N8O4/c21-15(22)10-34-19(32)30-2-1-20(11-30,12-31)28-16-7-14(13-8-24-17(23)25-9-13)26-18(27-16)29-3-5-33-6-4-29/h7-9,15,31H,1-6,10-12H2,(H2,23,24,25)(H,26,27,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207028 (US9260439, 10 | US9260439, 4) Show SMILES CC(C)(N)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C23H33N9O2/c1-22(2,25)19(33)31-7-5-23(3,14-31)32-6-4-16-17(15-12-26-20(24)27-13-15)28-21(29-18(16)32)30-8-10-34-11-9-30/h12-13H,4-11,14,25H2,1-3H3,(H2,24,26,27)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207236 (US9260439, 213) Show SMILES COC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C21H28N8O3/c1-21(4-6-28(13-21)20(30)31-2)29-5-3-15-16(14-11-23-18(22)24-12-14)25-19(26-17(15)29)27-7-9-32-10-8-27/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207172 (US9260439, 149) Show SMILES C[C@@]1(CCN(C1)S(C)(=O)=O)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12693 (1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...) Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r| Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0300	-59.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 4141-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.069 BindingDB Entry DOI: 10.7270/Q26T0JW1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12693 (1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...) Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r| Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 18: 749-54 (2008) Article DOI: 10.1016/j.bmcl.2007.11.040 BindingDB Entry DOI: 10.7270/Q2DV1KQS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207391 (US9260439, 275) Show SMILES CC(C)(O)C(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 Show InChI InChI=1S/C23H32N8O3/c1-22(2,33)19(32)30-7-5-23(3,14-30)31-6-4-16-17(15-12-25-20(24)26-13-15)27-21(28-18(16)31)29-8-10-34-11-9-29/h12-13,33H,4-11,14H2,1-3H3,(H2,24,25,26)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50228913 (1-(4-{2-[2-(3-amino-benzo[d]isoxazol-5-yl)-5-trifl...) Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Cc1ccc(cc1F)-n1ccccc1=O)C(F)(F)F Show InChI InChI=1S/C24H15F4N5O3/c25-17-11-14(32-8-2-1-3-22(32)35)5-4-13(17)9-19(34)18-12-21(24(26,27)28)30-33(18)15-6-7-20-16(10-15)23(29)31-36-20/h1-8,10-12H,9H2,(H2,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 18: 749-54 (2008) Article DOI: 10.1016/j.bmcl.2007.11.040 BindingDB Entry DOI: 10.7270/Q2DV1KQS
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12681 (1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...) Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F Show InChI InChI=1S/C29H25F3N6O2/c1-36(2)16-18-5-3-4-6-21(18)17-7-9-19(10-8-17)37-14-13-22-25(28(37)39)38(34-26(22)29(30,31)32)20-11-12-24-23(15-20)27(33)35-40-24/h3-12,15H,13-14,16H2,1-2H3,(H2,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.0400	-58.8	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 4141-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.069 BindingDB Entry DOI: 10.7270/Q26T0JW1
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12853 (Aminobenzisoxazole 2v | {[2-(4-{[1-(3-amino-1,2-be...) Show SMILES C[N+](C)(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C28H24F4N6O2/c1-38(2,3)15-17-6-4-5-7-19(17)16-8-10-22(21(29)12-16)34-27(39)23-14-25(28(30,31)32)35-37(23)18-9-11-24-20(13-18)26(33)36-40-24/h4-14H,15H2,1-3H3,(H2-,33,34,36,39)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0500	-58.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 1795-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.010 BindingDB Entry DOI: 10.7270/Q2FB515N
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50228907 (1-[2-(3-amino-benzo[d]isoxazol-5-yl)-5-trifluorome...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(CC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C26H18F4N4O4S/c1-39(36,37)23-5-3-2-4-17(23)14-6-7-15(19(27)10-14)11-21(35)20-13-24(26(28,29)30)32-34(20)16-8-9-22-18(12-16)25(31)33-38-22/h2-10,12-13H,11H2,1H3,(H2,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 18: 749-54 (2008) Article DOI: 10.1016/j.bmcl.2007.11.040 BindingDB Entry DOI: 10.7270/Q2DV1KQS
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018830 (CHEMBL3286830 | US10543199, Compound PF-06463922 |...) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	<0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018837 (CHEMBL3286827) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O |r| Show InChI InChI=1S/C23H22FN3O4S/c1-13-19-9-16(24)5-7-18(19)23(28)27(2)12-14-4-6-17(32(3,29)30)10-20(14)15-8-21(31-13)22(25)26-11-15/h4-11,13H,12H2,1-3H3,(H2,25,26)/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207234 (US9260439, 211) Show SMILES CC(=O)N1CC[C@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C21H28N8O2/c1-14(30)28-6-4-21(2,13-28)29-5-3-16-17(15-11-23-19(22)24-12-15)25-20(26-18(16)29)27-7-9-31-10-8-27/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12851 (1-{[2-(4-{[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trif...) Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1C[n+]1ccccc1)C(F)(F)F Show InChI InChI=1S/C30H20F4N6O2/c31-23-14-18(21-7-3-2-6-19(21)17-39-12-4-1-5-13-39)8-10-24(23)36-29(41)25-16-27(30(32,33)34)37-40(25)20-9-11-26-22(15-20)28(35)38-42-26/h1-16H,17H2,(H2-,35,36,38,41)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0800	-57.1	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 1795-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.010 BindingDB Entry DOI: 10.7270/Q2FB515N
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018836 (CHEMBL3286826) Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r| Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	<0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM207239 (US9260439, 216) Show SMILES CNC(=O)N1CC[C@@](C)(C1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1 |r| Show InChI InChI=1S/C21H29N9O2/c1-21(4-6-29(13-21)20(31)23-2)30-5-3-15-16(14-11-24-18(22)25-12-14)26-19(27-17(15)30)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H,23,31)(H2,22,24,25)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12659 (1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C25H17F4N5O4S/c1-39(36,37)21-5-3-2-4-15(21)13-6-8-18(17(26)10-13)31-24(35)19-12-22(25(27,28)29)32-34(19)14-7-9-20-16(11-14)23(30)33-38-20/h2-12H,1H3,(H2,30,33)(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	-56.8	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 48: 1729-44 (2005) Article DOI: 10.1021/jm0497949 BindingDB Entry DOI: 10.7270/Q2BK19K9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50228926 (1-(3-fluoro-4-(2-(1-(4-methoxyphenyl)-3-(trifluoro...) Show SMILES COc1ccc(cc1)-n1nc(cc1C(=O)Cc1ccc(cc1F)-n1ccccc1=O)C(F)(F)F Show InChI InChI=1S/C24H17F4N3O3/c1-34-18-9-7-16(8-10-18)31-20(14-22(29-31)24(26,27)28)21(32)12-15-5-6-17(13-19(15)25)30-11-3-2-4-23(30)33/h2-11,13-14H,12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 18: 749-54 (2008) Article DOI: 10.1016/j.bmcl.2007.11.040 BindingDB Entry DOI: 10.7270/Q2DV1KQS
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12659 (1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C25H17F4N5O4S/c1-39(36,37)21-5-3-2-4-15(21)13-6-8-18(17(26)10-13)31-24(35)19-12-22(25(27,28)29)32-34(19)14-7-9-20-16(11-14)23(30)33-38-20/h2-12H,1H3,(H2,30,33)(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 17: 6481-8 (2007) Article DOI: 10.1016/j.bmcl.2007.09.091 BindingDB Entry DOI: 10.7270/Q2GX4B9Z
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM340352 (US9758538, Example 40) Show SMILES CC(C)(C)OC(=O)N1CC[C@@](C)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1 |r| Show InChI InChI=1S/C22H32N8O3/c1-21(2,3)33-20(31)30-6-5-22(4,14-30)28-17-11-16(15-12-24-18(23)25-13-15)26-19(27-17)29-7-9-32-10-8-29/h11-13H,5-10,14H2,1-4H3,(H2,23,24,25)(H,26,27,28)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinosi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01652 BindingDB Entry DOI: 10.7270/Q2TH8RC9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12661 (1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...) Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccncc1S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C23H15F4N7O4S/c24-15-7-11(13-5-6-30-10-19(13)39(29,36)37)1-3-16(15)31-22(35)17-9-20(23(25,26)27)32-34(17)12-2-4-18-14(8-12)21(28)33-38-18/h1-10H,(H2,28,33)(H,31,35)(H2,29,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	-56.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 48: 1729-44 (2005) Article DOI: 10.1021/jm0497949 BindingDB Entry DOI: 10.7270/Q2BK19K9
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50448785 (CHEMBL3128069) Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12840 (1-(3-amino-1,2-benzoxazol-5-yl)-N-{2-fluoro-4-[2-(...) Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1CN1CCCC1)C(F)(F)F Show InChI InChI=1S/C29H24F4N6O2/c30-22-13-17(20-6-2-1-5-18(20)16-38-11-3-4-12-38)7-9-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-8-10-25-21(14-19)27(34)37-41-25/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,34,37)(H,35,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	-56.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 1795-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.010 BindingDB Entry DOI: 10.7270/Q2FB515N
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12690 (1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[ethyl(me...) Show SMILES CCN(C)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F Show InChI InChI=1S/C30H27F3N6O2/c1-3-37(2)17-19-6-4-5-7-22(19)18-8-10-20(11-9-18)38-15-14-23-26(29(38)40)39(35-27(23)30(31,32)33)21-12-13-25-24(16-21)28(34)36-41-25/h4-13,16H,3,14-15,17H2,1-2H3,(H2,34,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<0.100	<-56.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 4141-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.069 BindingDB Entry DOI: 10.7270/Q26T0JW1
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018828 (CHEMBL3286818) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCOc3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C20H18FN5O2/c1-11-14-8-13(21)3-4-17(14)27-6-5-15-19(16(9-22)26(2)25-15)12-7-18(28-11)20(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018839 (CHEMBL3286829) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2CN(C)C(=O)c2ccc(F)cc12)C1CC1 |r| Show InChI InChI=1S/C23H24FN5O2/c1-12-17-9-15(24)6-7-16(17)23(30)28(2)11-18-20(21(13-4-5-13)27-29(18)3)14-8-19(31-12)22(25)26-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,26)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair				3D Structure (crystal)
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018838 (CHEMBL3286828) Show SMILES C[C@H]1Oc2nc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O |r| Show InChI InChI=1S/C22H21FN4O4S/c1-12-17-8-14(23)5-7-16(17)22(28)27(2)11-13-4-6-15(32(3,29)30)9-18(13)19-10-25-20(24)21(26-19)31-12/h4-10,12H,11H2,1-3H3,(H2,24,25)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018825 (CHEMBL3286815) Show SMILES Nc1ncc-2cc1OCc1cc(F)ccc1OCCCc1n[nH]c(C#N)c-21 Show InChI InChI=1S/C19H16FN5O2/c20-13-3-4-16-12(6-13)10-27-17-7-11(9-23-19(17)22)18-14(2-1-5-26-16)24-25-15(18)8-21/h3-4,6-7,9H,1-2,5,10H2,(H2,22,23)(H,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018833 (CHEMBL3286823) Show SMILES C[C@H]1Oc2nc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12 |r| Show InChI InChI=1S/C20H21FN6O2/c1-10-17-15-8-23-18(22)19(24-15)29-11(2)14-7-12(21)5-6-13(14)20(28)26(3)9-16(17)27(4)25-10/h5-8,11H,9H2,1-4H3,(H2,22,23)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018835 (CHEMBL3286825) Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3cc(cnc3N)-c12 |r| Show InChI InChI=1S/C21H22FN5O3/c1-11-15-8-13(22)5-6-14(15)21(28)26(2)10-16-18(20(29-4)25-27(16)3)12-7-17(30-11)19(23)24-9-12/h5-9,11H,10H2,1-4H3,(H2,23,24)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018829 (CHEMBL3286819) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCCOc3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H20FN5O2/c1-12-15-9-14(22)5-6-18(15)28-7-3-4-16-20(17(10-23)27(2)26-16)13-8-19(29-12)21(24)25-11-13/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H2,24,25)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12870 (1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...) Show SMILES Nc1noc2ccc(cc12)-n1nc(c2[nH]c(=O)n(-c3ccc(cc3)-c3ccccc3CN3CC[C@@H](O)C3)c(=O)c12)C(F)(F)F |r| Show InChI InChI=1S/C30H24F3N7O4/c31-30(32,33)26-24-25(40(36-26)19-9-10-23-22(13-19)27(34)37-44-23)28(42)39(29(43)35-24)18-7-5-16(6-8-18)21-4-2-1-3-17(21)14-38-12-11-20(41)15-38/h1-10,13,20,41H,11-12,14-15H2,(H2,34,37)(H,35,43)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.110	-56.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 5176-82 (2006) Article DOI: 10.1016/j.bmcl.2006.07.002 BindingDB Entry DOI: 10.7270/Q29K48GC
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12689 (1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(diethyla...) Show SMILES CCN(CC)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F Show InChI InChI=1S/C31H29F3N6O2/c1-3-38(4-2)18-20-7-5-6-8-23(20)19-9-11-21(12-10-19)39-16-15-24-27(30(39)41)40(36-28(24)31(32,33)34)22-13-14-26-25(17-22)29(35)37-42-26/h5-14,17H,3-4,15-16,18H2,1-2H3,(H2,35,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.110	-56.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 16: 4141-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.069 BindingDB Entry DOI: 10.7270/Q26T0JW1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis				J Med Chem 59: 2005-24 (2016) Article DOI: 10.1021/acs.jmedchem.5b01633 BindingDB Entry DOI: 10.7270/Q2KS6TDD
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50228914 (5-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)ace...) Show SMILES COc1ccc(cc1)-n1nc(cc1C(=O)Cc1ccc(cc1F)-n1ccccc1=O)C(N)=O Show InChI InChI=1S/C24H19FN4O4/c1-33-18-9-7-16(8-10-18)29-21(14-20(27-29)24(26)32)22(30)12-15-5-6-17(13-19(15)25)28-11-3-2-4-23(28)31/h2-11,13-14H,12H2,1H3,(H2,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 18: 749-54 (2008) Article DOI: 10.1016/j.bmcl.2007.11.040 BindingDB Entry DOI: 10.7270/Q2DV1KQS
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50428107 (CHEMBL2331664 | PF-04979064 | US8791131, 257) Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r| Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.111	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human PI3Kgamma				ACS Med Chem Lett 4: 91-7 (2013) Article DOI: 10.1021/ml300309h BindingDB Entry DOI: 10.7270/Q2HX1F0B
					More data for this Ligand-Target Pair				3D Structure (crystal)

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