Compile Data Set for Download or QSAR
Found 9853 with Last Name = 'liu' and Initial = 'w'
TargetProto-oncogene tyrosine-protein kinase ROS(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018830(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
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
Affinity DataKi: <0.0200nMAssay Description:Inhibition of ROS1 (unknown origin) by off-chip mobility shift assayMore data for this Ligand-Target Pair
TargetProto-oncogene tyrosine-protein kinase ROS(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50448785(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
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
Affinity DataKi:  0.0200nMAssay Description:Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assayMore data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018836(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12
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
Affinity DataKi: <0.0200nMAssay Description:Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...More data for this Ligand-Target Pair
TargetHistamine H4 receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50356880(CHEMBL1915536)
Show SMILES CNC1CN(C1)c1cc(NCC(C)(C)C)nc(N)n1
Show InChI InChI=1S/C13H24N6/c1-13(2,3)8-16-10-5-11(18-12(14)17-10)19-6-9(7-19)15-4/h5,9,15H,6-8H2,1-4H3,(H3,14,16,17,18)
Affinity DataKi:  0.0340nMAssay Description:Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamas...More data for this Ligand-Target Pair
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357210(US10214512, Example 151-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](C[C@H](C)CCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
Affinity DataKi:  0.0400nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580080(CHEMBL5090624)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc12
Show InChI InChI=1S/C22H27FN6O3/c1-12-8-16(23)17(27-21(31)24-7-6-22(2,3)4)10-14(12)19(30)26-13-9-15-18(25-11-13)28-29-20(15)32-5/h8-11H,6-7H2,1-5H3,(H,26,30)(H2,24,27,31)(H,25,28,29)
Affinity DataKi: <0.0500nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580082(CHEMBL5079215)
Show SMILES CN(C(=O)Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C)c1cc(N)ncn1
Show InChI InChI=1S/C20H28FN7O2/c1-12-8-13(21)15(26-18(29)23-7-6-20(2,3)4)9-14(12)27-19(30)28(5)17-10-16(22)24-11-25-17/h8-11H,6-7H2,1-5H3,(H,27,30)(H2,22,24,25)(H2,23,26,29)
Affinity DataKi: <0.0500nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580083(CHEMBL5094268)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
Show InChI InChI=1S/C23H27FN6O2/c1-13-10-16(24)18(30-22(32)26-9-8-23(2,3)4)11-17(13)29-21(31)15-7-5-6-14-19(15)27-12-28-20(14)25/h5-7,10-12H,8-9H2,1-4H3,(H,29,31)(H2,25,27,28)(H2,26,30,32)
Affinity DataKi: <0.0500nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557775(CHEMBL4758903)
Show SMILES Cc1cc(F)c(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1-c1ccc2c(cnn(C)c2=O)c1
Show InChI InChI=1S/C27H23FN4O2/c1-16-10-23(28)24(31-25(33)18-6-5-7-20(12-18)27(2,3)15-29)13-22(16)17-8-9-21-19(11-17)14-30-32(4)26(21)34/h5-14H,1-4H3,(H,31,33)
Affinity DataKi: <0.0500nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557772(CHEMBL4775998)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
Show InChI InChI=1S/C23H27FN4O/c1-14-9-19(24)20(28-22(29)26-8-7-23(2,3)4)12-18(14)16-6-5-15-11-21(25)27-13-17(15)10-16/h5-6,9-13H,7-8H2,1-4H3,(H2,25,27)(H2,26,28,29)
Affinity DataKi: <0.0500nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557773(CHEMBL4778772)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(cnn(C)c2=O)c1
Show InChI InChI=1S/C23H27FN4O2/c1-14-10-19(24)20(27-22(30)25-9-8-23(2,3)4)12-18(14)15-6-7-17-16(11-15)13-26-28(5)21(17)29/h6-7,10-13H,8-9H2,1-5H3,(H2,25,27,30)
Affinity DataKi: <0.0500nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580084(CHEMBL5075174)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
Show InChI InChI=1S/C23H28FN5O2/c1-14-10-17(24)20(28-22(31)25-9-8-23(2,3)4)12-19(14)27-15-6-7-18-16(11-15)21(30)29(5)13-26-18/h6-7,10-13,27H,8-9H2,1-5H3,(H2,25,28,31)
Affinity DataKi: <0.0500nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580081(CHEMBL5094514)
Show SMILES CNc1cc(ncn1)-c1cccnc1Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C24H30FN7O/c1-15-11-17(25)20(32-23(33)28-10-8-24(2,3)4)12-18(15)31-22-16(7-6-9-27-22)19-13-21(26-5)30-14-29-19/h6-7,9,11-14H,8,10H2,1-5H3,(H,27,31)(H,26,29,30)(H2,28,32,33)
Affinity DataKi:  0.0600nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557774(CHEMBL4776565)
Show SMILES Cc1cc(F)c(cc1-c1ccc2c(cnn(C)c2=O)c1)C(=O)NCCCC(C)(C)C
Show InChI InChI=1S/C24H28FN3O2/c1-15-11-21(25)20(22(29)26-10-6-9-24(2,3)4)13-19(15)16-7-8-18-17(12-16)14-27-28(5)23(18)30/h7-8,11-14H,6,9-10H2,1-5H3,(H,26,29)
Affinity DataKi:  0.0600nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50096279(CHEMBL3577124)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
Affinity DataKi:  0.0610nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557770(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
Show InChI InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
Affinity DataKi:  0.0610nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50096279(CHEMBL3577124)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
Affinity DataKi:  0.0610nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...More data for this Ligand-Target Pair
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557770(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
Show InChI InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
Affinity DataKi:  0.0610nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557776(CHEMBL4778419)
Show SMILES Cc1cc(F)c(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1-c1cnc2c(cnn(C)c2=O)c1
Show InChI InChI=1S/C26H22FN5O2/c1-15-8-21(27)22(31-24(33)16-6-5-7-19(10-16)26(2,3)14-28)11-20(15)17-9-18-13-30-32(4)25(34)23(18)29-12-17/h5-13H,1-4H3,(H,31,33)
Affinity DataKi:  0.0620nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018837(CHEMBL3286827)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O
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
Affinity DataKi: <0.0700nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018830(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
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
Affinity DataKi: <0.0700nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018836(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12
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
Affinity DataKi: <0.0800nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357161(US10214512, Example 117)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1-n1cnnn1
Affinity DataKi:  0.0800nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580081(CHEMBL5094514)
Show SMILES CNc1cc(ncn1)-c1cccnc1Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C24H30FN7O/c1-15-11-17(25)20(32-23(33)28-10-8-24(2,3)4)12-18(15)31-22-16(7-6-9-27-22)19-13-21(26-5)30-14-29-19/h6-7,9,11-14H,8,10H2,1-5H3,(H,27,31)(H,26,29,30)(H2,28,32,33)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580082(CHEMBL5079215)
Show SMILES CN(C(=O)Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C)c1cc(N)ncn1
Show InChI InChI=1S/C20H28FN7O2/c1-12-8-13(21)15(26-18(29)23-7-6-20(2,3)4)9-14(12)27-19(30)28(5)17-10-16(22)24-11-25-17/h8-11H,6-7H2,1-5H3,(H,27,30)(H2,22,24,25)(H2,23,26,29)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580083(CHEMBL5094268)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
Show InChI InChI=1S/C23H27FN6O2/c1-13-10-16(24)18(30-22(32)26-9-8-23(2,3)4)11-17(13)29-21(31)15-7-5-6-14-19(15)27-12-28-20(14)25/h5-7,10-12H,8-9H2,1-4H3,(H,29,31)(H2,25,27,28)(H2,26,30,32)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50580084(CHEMBL5075174)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
Show InChI InChI=1S/C23H28FN5O2/c1-14-10-17(24)20(28-22(31)25-9-8-23(2,3)4)12-19(14)27-15-6-7-18-16(11-15)21(30)29(5)13-26-18/h6-7,10-13,27H,8-9H2,1-5H3,(H2,25,28,31)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557770(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
Show InChI InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557770(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
Show InChI InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557772(CHEMBL4775998)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
Show InChI InChI=1S/C23H27FN4O/c1-14-9-19(24)20(28-22(29)26-8-7-23(2,3)4)12-18(14)16-6-5-15-11-21(25)27-13-17(15)10-16/h5-6,9-13H,7-8H2,1-4H3,(H2,25,27)(H2,26,28,29)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557773(CHEMBL4778772)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(cnn(C)c2=O)c1
Show InChI InChI=1S/C23H27FN4O2/c1-14-10-19(24)20(27-22(30)25-9-8-23(2,3)4)12-18(14)15-6-7-17-16(11-15)13-26-28(5)21(17)29/h6-7,10-13H,8-9H2,1-5H3,(H2,25,27,30)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557775(CHEMBL4758903)
Show SMILES Cc1cc(F)c(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1-c1ccc2c(cnn(C)c2=O)c1
Show InChI InChI=1S/C27H23FN4O2/c1-16-10-23(28)24(31-25(33)18-6-5-7-20(12-18)27(2,3)15-29)13-22(16)17-8-9-21-19(11-17)14-30-32(4)26(21)34/h5-14H,1-4H3,(H,31,33)
Affinity DataKi: <0.0800nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRAF proto-oncogene serine/threonine-protein kinase(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557771(CHEMBL4740241)
Show SMILES CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
Show InChI InChI=1S/C23H29FN6O2/c1-13-9-17(24)18(28-22(32)26-8-7-23(2,3)4)11-15(13)16-10-14-12-27-21(25-5)29-19(14)30(6)20(16)31/h9-12H,7-8H2,1-6H3,(H,25,27,29)(H2,26,28,32)
Affinity DataKi:  0.0810nMAssay Description:Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357214(US10214512, Example 152-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](C[C@H](C)CCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F
Affinity DataKi:  0.0900nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357017((S) 5-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(25-...)
Show SMILES [O-][n+]1cc(ccc1[C@H]1CCCCC(=O)Nc2ccc(F)cc2-c2cccc1c2)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H24ClFN6O2/c31-22-9-13-28(37-18-33-35-36-37)26(15-22)21-8-12-29(38(40)17-21)24-6-1-2-7-30(39)34-27-11-10-23(32)16-25(27)20-5-3-4-19(24)14-20/h3-5,8-18,24H,1-2,6-7H2,(H,34,39)/t24-/m0/s1
Affinity DataKi:  0.0900nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018828(CHEMBL3286818)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCOc3ccc(F)cc13)nn(C)c2C#N
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
Affinity DataKi: <0.100nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018829(CHEMBL3286819)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCCOc3ccc(F)cc13)nn(C)c2C#N
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
Affinity DataKi: <0.100nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018838(CHEMBL3286828)
Show SMILES C[C@H]1Oc2nc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O
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
Affinity DataKi: <0.100nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018825(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)
Affinity DataKi: <0.100nMAssay Description:Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018833(CHEMBL3286823)
Show SMILES C[C@H]1Oc2nc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12
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
Affinity DataKi:  0.100nMAssay Description:Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
WuXi AppTec

Curated by ChEMBL
LigandPNGBDBM50246967(CHEMBL4080228 | US10570121, Example 81)
Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1
Affinity DataKi: <0.100nMAssay Description:Binding affinity to EZH2 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018839(CHEMBL3286829)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2CN(C)C(=O)c2ccc(F)cc12)C1CC1
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
Affinity DataKi: <0.100nMAssay Description:Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...More data for this Ligand-Target Pair
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50448785(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
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
Affinity DataKi: <0.100nMAssay Description:Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...More data for this Ligand-Target Pair
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357026(5-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(24-((me...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C32H28ClN7O4/c1-44-32(42)35-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-31(41)36-28(25)17-24)30-13-9-22(18-40(30)43)27-16-23(33)10-14-29(27)39-19-34-37-38-39/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,35,42)(H,36,41)
Affinity DataKi:  0.100nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357188(US10214512, Example 143-b)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F
Affinity DataKi:  0.100nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018835(CHEMBL3286825)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3cc(cnc3N)-c12
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
Affinity DataKi:  0.100nMAssay Description:Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...More data for this Ligand-Target Pair
TargetSerine/threonine-protein kinase B-raf(Homo sapiens (Human))
Genentech

Curated by ChEMBL
LigandPNGBDBM50557771(CHEMBL4740241)
Show SMILES CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
Show InChI InChI=1S/C23H29FN6O2/c1-13-9-17(24)18(28-22(32)26-8-7-23(2,3)4)11-15(13)16-10-14-12-27-21(25-5)29-19(14)30(6)20(16)31/h9-12H,7-8H2,1-6H3,(H,25,27,29)(H2,26,28,32)
Affinity DataKi:  0.102nMAssay Description:Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357058(US10214512, Example 38)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C2CC2)c1
Show InChI InChI=1S/C36H33ClN6O4/c1-47-36(45)38-27-13-14-28-23-5-4-6-24(17-23)29(7-2-3-8-35(44)39-31(28)19-27)34-15-11-25(20-43(34)46)30-18-26(37)12-16-33(30)42-21-32(40-41-42)22-9-10-22/h4-6,11-22,29H,2-3,7-10H2,1H3,(H,38,45)(H,39,44)/t29-/m0/s1
Affinity DataKi:  0.110nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCoagulation factor XI(Homo sapiens (Human))
Merck Sharp & Dohme Corp

US Patent
LigandPNGBDBM357166(US10214512, Example 122 | US10214512, Example 125)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1C(F)(F)F
Affinity DataKi:  0.110nMAssay Description:The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetALK tyrosine kinase receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50018838(CHEMBL3286828)
Show SMILES C[C@H]1Oc2nc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O
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
Affinity DataKi:  0.120nMAssay Description:Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...More data for this Ligand-Target Pair
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