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Compile Data Set for Download or QSAR

Found 5773 hits with Last Name = 'liu' and Initial = 'w'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1/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-/s2
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0.0200n/an/an/an/an/an/an/an/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
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1/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-/s2
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<0.0200n/an/an/an/an/an/an/an/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
PNG
(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12
Show InChI InChI=1/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-/s2
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<0.0200n/an/an/an/an/an/an/an/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
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50356880
PNG
(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)
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0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamas...


Bioorg Med Chem Lett 21: 6596-602 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.125
BindingDB Entry DOI: 10.7270/Q20C4W6C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357210
PNG
(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
Show InChI InChI=1/C30H28ClF2N5O4/c1-15-4-11-25(39)36-23-13-18(35-30(40)42-3)6-7-19(23)28-16(2)34-29(37-28)20(12-15)24-10-5-17(14-38(24)41)26-22(32)9-8-21(31)27(26)33/h5-10,13-15,20H,4,11-12H2,1-3H3,(H,34,37)(H,35,40)(H,36,39)/t15-,20-/s2
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0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018830
PNG
(CHEMBL3286830)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1/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-/s2
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<0.0700n/an/an/an/an/an/an/an/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
PNG
(CHEMBL3286827)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1/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-/s2
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<0.0700n/an/an/an/an/an/an/an/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))
BDBM50018836
PNG
(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12
Show InChI InChI=1/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-/s2
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<0.0800n/an/an/an/an/an/an/an/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 XI


(Homo sapiens (Human))
BDBM357161
PNG
(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
Show InChI InChI=1/C29H26FN9O4/c1-43-29(41)33-19-8-9-20-23(13-19)34-27(40)5-3-2-4-21(28-31-14-24(20)35-28)26-10-6-17(15-39(26)42)22-12-18(30)7-11-25(22)38-16-32-36-37-38/h6-16,21H,2-5H2,1H3,(H,31,35)(H,33,41)(H,34,40)/t21-/s2
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0.0800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357017
PNG
((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=1/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-/s2
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0.0900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357214
PNG
(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
Show InChI InChI=1/C31H30F3N5O5/c1-16-7-12-26(40)37-23-14-19(36-31(41)43-3)9-10-20(23)28-17(2)35-29(38-28)21(13-16)24-11-8-18(15-39(24)42)27-22(32)5-4-6-25(27)44-30(33)34/h4-6,8-11,14-16,21,30H,7,12-13H2,1-3H3,(H,35,38)(H,36,41)(H,37,40)/t16-,21-/s2
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0.0900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1/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-/s2
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<0.100n/an/an/an/an/an/an/an/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))
BDBM50018835
PNG
(CHEMBL3286825)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3cc(cnc3N)-c12
Show InChI InChI=1/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-/s2
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0.100n/an/an/an/an/an/an/an/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
PNG
(CHEMBL3286823)
Show SMILES C[C@H]1Oc2nc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12
Show InChI InChI=1/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-/s2
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0.100n/an/an/an/an/an/an/an/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))
BDBM50018825
PNG
(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)
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<0.100n/an/an/an/an/an/an/an/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))
BDBM50018838
PNG
(CHEMBL3286828)
Show SMILES C[C@H]1Oc2nc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1/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-/s2
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<0.100n/an/an/an/an/an/an/an/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))
BDBM50018829
PNG
(CHEMBL3286819)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCCOc3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1/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-/s2
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<0.100n/an/an/an/an/an/an/an/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
PNG
(CHEMBL3286829)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2CN(C)C(=O)c2ccc(F)cc12)C1CC1
Show InChI InChI=1/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-/s2
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<0.100n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM357026
PNG
(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=1/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)
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0.100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50246967
PNG
(CHEMBL4080228)
Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1/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-/s2
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<0.100n/an/an/an/an/an/an/an/a



WuXi AppTec

Curated by ChEMBL


Assay Description
Binding affinity to EZH2 (unknown origin)


J Med Chem 61: 650-665 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01375
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018828
PNG
(CHEMBL3286818)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CCOc3ccc(F)cc13)nn(C)c2C#N
Show InChI InChI=1/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-/s2
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<0.100n/an/an/an/an/an/an/an/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 XI


(Homo sapiens (Human))
BDBM357188
PNG
(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
Show InChI InChI=1/C30H29F2N5O4/c1-16-6-4-7-21(25-13-10-18(15-37(25)40)26-22(31)8-5-9-23(26)32)28-33-17(2)27(36-28)20-12-11-19(34-30(39)41-3)14-24(20)35-29(16)38/h5,8-16,21H,4,6-7H2,1-3H3,(H,33,36)(H,34,39)(H,35,38)/t16-,21-/s2
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0.100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357166
PNG
(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
Show InChI InChI=1/C30H27F4N5O4/c1-16-27-19-12-11-18(36-29(41)43-2)14-23(19)37-25(40)9-4-3-6-20(28(35-16)38-27)24-13-10-17(15-39(24)42)26-21(30(32,33)34)7-5-8-22(26)31/h5,7-8,10-15,20H,3-4,6,9H2,1-2H3,(H,35,38)(H,36,41)(H,37,40)/t20-/s2
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0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357058
PNG
(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=1/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-/s2
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0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357173
PNG
(US10214512, Example 129)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1OC(F)F
Show InChI InChI=1/C30H28F3N5O5/c1-16-27-20-10-9-19(35-30(40)42-2)14-23(20)36-26(39)6-4-3-5-21(28(34-16)37-27)24-11-7-17(15-38(24)41)22-13-18(31)8-12-25(22)43-29(32)33/h7-15,21,29H,3-6H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t21-/s2
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0.120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018838
PNG
(CHEMBL3286828)
Show SMILES C[C@H]1Oc2nc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O
Show InChI InChI=1/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-/s2
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0.120n/an/an/an/an/an/an/an/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
Coagulation factor XI


(Homo sapiens (Human))
BDBM357025
PNG
(2-(25-carboxy-4-oxo-3-aza-1(1,3),2(1,2)-dibenzenac...)
Show SMILES OC(=O)c1ccc2NC(=O)CCCC[C@@H](c3cccc(c3)-c2c1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C31H24ClFN6O4/c32-24-10-13-27(38-17-34-36-37-38)29(30(24)33)21-9-12-26(39(43)16-21)22-6-1-2-7-28(40)35-25-11-8-20(31(41)42)15-23(25)19-5-3-4-18(22)14-19/h3-5,8-17,22H,1-2,6-7H2,(H,35,40)(H,41,42)/t22-/s2
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0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357206
PNG
(US10214512, Example 150-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(OC(F)F)ccc(F)c1F
Show InChI InChI=1/C31H29F4N5O5/c1-15-5-4-6-20(23-11-7-17(14-40(23)43)25-24(45-30(34)35)12-10-21(32)26(25)33)28-36-16(2)27(39-28)19-9-8-18(37-31(42)44-3)13-22(19)38-29(15)41/h7-15,20,30H,4-6H2,1-3H3,(H,36,39)(H,37,42)(H,38,41)/t15-,20-/s2
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0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357153
PNG
((Z)-5-(3-Chloro-2,6-difluorophenyl)-2-(15-ethyl-24...)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)CCCCC2c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
Show InChI InChI=1/C30H28ClF2N5O4/c1-3-22-28-18-10-9-17(34-30(40)42-2)14-23(18)35-25(39)7-5-4-6-19(29(36-22)37-28)24-13-8-16(15-38(24)41)26-21(32)12-11-20(31)27(26)33/h8-15,19H,3-7H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)
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0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357057
PNG
(US10214512, Example 37)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(Cl)nn2)c1
Show InChI InChI=1/C33H28Cl2N6O4/c1-45-33(43)36-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(42)37-28(25)17-24)30-13-9-22(18-41(30)44)27-16-23(34)10-14-29(27)40-19-31(35)38-39-40/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,36,43)(H,37,42)/t26-/s2
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0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357110
PNG
(9-(5-(5-chloro-2-(1h-tetrazol-1-yl)phenyl)-1-oxido...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cc-2[n+]([O-])cc3F)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1/C31H26ClFN8O5/c1-46-31(43)35-20-8-9-22-26(13-20)36-30(42)5-3-2-4-21(24-14-29(22)41(45)16-25(24)33)28-10-6-18(15-40(28)44)23-12-19(32)7-11-27(23)39-17-34-37-38-39/h6-17,21H,2-5H2,1H3,(H,35,43)(H,36,42)
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357172
PNG
(US10214512, Example 128)
Show SMILES Cc1[nH]c2nc1-c1ccc(N)cc1NC(=O)CCCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
Show InChI InChI=1/C27H24ClF2N5O2/c1-14-26-17-8-7-16(31)12-21(17)33-23(36)5-3-2-4-18(27(32-14)34-26)22-11-6-15(13-35(22)37)24-20(29)10-9-19(28)25(24)30/h6-13,18H,2-5,31H2,1H3,(H,32,34)(H,33,36)/t18-/s2
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357170
PNG
(US10214512, Example 126)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F
Show InChI InChI=1/C30H28F3N5O5/c1-16-27-19-12-11-18(35-30(40)42-2)14-22(19)36-25(39)9-4-3-6-20(28(34-16)37-27)23-13-10-17(15-38(23)41)26-21(31)7-5-8-24(26)43-29(32)33/h5,7-8,10-15,20,29H,3-4,6,9H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t20-/s2
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357143
PNG
((Z)-5-(5-Chloro-2-(difluoromethoxy)phenyl)-2-(24-(...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1/C29H26ClF2N5O5/c1-41-29(39)34-18-8-9-19-22(13-18)35-26(38)5-3-2-4-20(27-33-14-23(19)36-27)24-10-6-16(15-37(24)40)21-12-17(30)7-11-25(21)42-28(31)32/h6-15,20,28H,2-5H2,1H3,(H,33,36)(H,34,39)(H,35,38)
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357231
PNG
(US10214512, Example 166-a)
Show SMILES C[C@@H]1CCC[C@@H](c2cccc(c2)-c2c(NC1=O)cnn2C(F)F)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1/C30H25Cl2F2N7O2/c1-17-4-2-7-22(18-5-3-6-19(12-18)28-24(36-29(17)42)14-35-41(28)30(33)34)26-10-8-20(15-40(26)43)23-13-21(31)9-11-25(23)39-16-27(32)37-38-39/h3,5-6,8-17,22,30H,2,4,7H2,1H3,(H,36,42)/t17-,22+/s2
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357196
PNG
(US10214512, Example 146-a)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)[C@H](C)CCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F
Show InChI InChI=1/C32H32F3N5O5/c1-4-23-28-20-13-12-19(36-32(42)44-3)15-24(20)38-30(41)17(2)7-5-8-21(29(37-23)39-28)25-14-11-18(16-40(25)43)27-22(33)9-6-10-26(27)45-31(34)35/h6,9-17,21,31H,4-5,7-8H2,1-3H3,(H,36,42)(H,37,39)(H,38,41)/t17-,21-/s2
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357192
PNG
(US10214512, Example 145-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C3CC3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F
Show InChI InChI=1/C32H31F2N5O4/c1-17-5-3-6-22(26-14-11-19(16-39(26)42)27-23(33)7-4-8-24(27)34)30-37-28(18-9-10-18)29(38-30)21-13-12-20(35-32(41)43-2)15-25(21)36-31(17)40/h4,7-8,11-18,22H,3,5-6,9-10H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)/t17-,22-/s2
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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357174
PNG
(US10214512, Example 130)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(OC(F)F)ccc(F)c1F
Show InChI InChI=1/C30H27F4N5O5/c1-15-27-18-9-8-17(36-30(41)43-2)13-21(18)37-24(40)6-4-3-5-19(28(35-15)38-27)22-11-7-16(14-39(22)42)25-23(44-29(33)34)12-10-20(31)26(25)32/h7-14,19,29H,3-6H2,1-2H3,(H,35,38)(H,36,41)(H,37,40)/t19-/s2
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0.150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357171
PNG
(US10214512, Example 127)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)CCCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F
Show InChI InChI=1/C31H30F3N5O5/c1-3-22-28-19-13-12-18(35-31(41)43-2)15-23(19)36-26(40)10-5-4-7-20(29(37-22)38-28)24-14-11-17(16-39(24)42)27-21(32)8-6-9-25(27)44-30(33)34/h6,8-9,11-16,20,30H,3-5,7,10H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)/t20-/s2
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0.150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357099
PNG
(5-(3-chloro-2,6-difluorophenyl)-2-((5R,9S)-15-fluo...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@@H](c3cc-2ncc3F)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1/C31H26ClF3N4O4/c1-16-4-3-5-19(27-11-6-17(15-39(27)42)28-23(33)10-9-22(32)29(28)35)21-13-25(36-14-24(21)34)20-8-7-18(37-31(41)43-2)12-26(20)38-30(16)40/h6-16,19H,3-5H2,1-2H3,(H,37,41)(H,38,40)/t16-,19+/s2
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0.160n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM357210
PNG
(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
Show InChI InChI=1/C30H28ClF2N5O4/c1-15-4-11-25(39)36-23-13-18(35-30(40)42-3)6-7-19(23)28-16(2)34-29(37-28)20(12-15)24-10-5-17(14-38(24)41)26-22(32)9-8-21(31)27(26)33/h5-10,13-15,20H,4,11-12H2,1-3H3,(H,34,37)(H,35,40)(H,36,39)/t15-,20-/s2
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0.160n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357178
PNG
(US10214512, Example 134)
Show SMILES CCOC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
Show InChI InChI=1/C30H28ClF2N5O4/c1-3-42-30(40)35-18-9-10-19-23(14-18)36-25(39)7-5-4-6-20(29-34-16(2)28(19)37-29)24-13-8-17(15-38(24)41)26-22(32)12-11-21(31)27(26)33/h8-15,20H,3-7H2,1-2H3,(H,34,37)(H,35,40)(H,36,39)/t20-/s2
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0.170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357140
PNG
((Z)-5-(5-chloro-2-(trifluoromethoxy)phenyl)-2-(24-...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1OC(F)(F)F
Show InChI InChI=1/C29H25ClF3N5O5/c1-42-28(40)35-18-8-9-19-22(13-18)36-26(39)5-3-2-4-20(27-34-14-23(19)37-27)24-10-6-16(15-38(24)41)21-12-17(30)7-11-25(21)43-29(31,32)33/h6-15,20H,2-5H2,1H3,(H,34,37)(H,35,40)(H,36,39)
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0.170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357155
PNG
((Z)-5-(3-chloro-2,6-difluorophenyl)-2-(24-((methox...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
Show InChI InChI=1/C29H26ClF2N5O4/c1-15-4-3-5-19(24-11-6-16(14-37(24)40)25-21(31)10-9-20(30)26(25)32)27-33-13-23(35-27)18-8-7-17(34-29(39)41-2)12-22(18)36-28(15)38/h6-15,19H,3-5H2,1-2H3,(H,33,35)(H,34,39)(H,36,38)/t15-,19-/s2
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0.170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357202
PNG
(US10214512, Example 149-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1OC(F)(F)F
Show InChI InChI=1/C31H29F4N5O5/c1-16-5-4-6-22(25-11-7-18(15-40(25)43)23-13-19(32)8-12-26(23)45-31(33,34)35)28-36-17(2)27(39-28)21-10-9-20(37-30(42)44-3)14-24(21)38-29(16)41/h7-16,22H,4-6H2,1-3H3,(H,36,39)(H,37,42)(H,38,41)/t16-,22-/s2
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0.170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357022
PNG
(5-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)-2-((5R,9S)...)
Show SMILES C[C@@H]1CCC[C@@H](c2cccc(c2)-c2cc(F)ccc2NC1=O)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C31H26ClFN6O2/c1-19-4-2-7-25(20-5-3-6-21(14-20)26-16-24(33)10-11-28(26)35-31(19)40)30-12-8-22(17-39(30)41)27-15-23(32)9-13-29(27)38-18-34-36-37-38/h3,5-6,8-19,25H,2,4,7H2,1H3,(H,35,40)/t19-,25+/s2
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0.180n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357149
PNG
((Z)-2-(24-Amino-4-OXO-11H-3-aza-1(4,2)-imidazola-2...)
Show SMILES Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
Show InChI InChI=1/C26H22ClF2N5O2/c27-18-8-9-19(28)24(25(18)29)14-5-10-22(34(36)13-14)17-3-1-2-4-23(35)32-20-11-15(30)6-7-16(20)21-12-31-26(17)33-21/h5-13,17H,1-4,30H2,(H,31,33)(H,32,35)
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0.180n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357152
PNG
((Z)-5-(3-chloro-2,6-difluorophenyl)-2-(24-((methox...)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
Show InChI InChI=1/C29H26ClF2N5O4/c1-15-27-18-9-8-17(34-29(39)41-2)13-22(18)35-24(38)6-4-3-5-19(28(33-15)36-27)23-12-7-16(14-37(23)40)25-21(31)11-10-20(30)26(25)32/h7-14,19H,3-6H2,1-2H3,(H,33,36)(H,34,39)(H,35,38)
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0.190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM357061
PNG
(US10214512, Example 41)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(cn2)C#N)c1
Show InChI InChI=1/C35H29ClN6O4/c1-46-35(44)39-27-11-12-28-23-5-4-6-24(15-23)29(7-2-3-8-34(43)40-31(28)17-27)33-13-9-25(21-42(33)45)30-16-26(36)10-14-32(30)41-20-22(18-37)19-38-41/h4-6,9-17,19-21,29H,2-3,7-8H2,1H3,(H,39,44)(H,40,43)/t29-/s2
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0.190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay 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...


US Patent US10214512 (2019)


Article DOI: 10.1021/jm0611051
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018821
PNG
(CHEMBL3286811)
Show SMILES COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1
Show InChI InChI=1/C20H18FN7O2/c1-12(15-10-13(21)5-6-17(15)28-25-8-9-26-28)30-20-18(22)24-11-16(27-20)14-4-3-7-23-19(14)29-2/h3-12H,1-2H3,(H2,22,24)/t12-/s2
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<0.200n/an/an/an/an/an/an/an/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
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