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Compile Data Set for Download or QSAR

Found 1103 hits with Last Name = 'zou' and Initial = 'y'   
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=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
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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
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=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
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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
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=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
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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
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192770
PNG
(CHEMBL3956096)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCCCC1)C(O)=O
Show InChI InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=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
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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))
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=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
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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=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
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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
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=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
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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=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
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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)
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=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
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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=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
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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))
BDBM50018829
PNG
(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
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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))
BDBM50018828
PNG
(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
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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))
BDBM50448785
PNG
(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
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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))
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=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
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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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192768
PNG
(CHEMBL3900166)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCC1)C(O)=O
Show InChI InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189445
PNG
(US9174974, Example 31)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1
Show InChI InChI=1S/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189445
PNG
(US9174974, Example 31)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1
Show InChI InChI=1S/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human TF-factor 7a (366 to 11 residues) using factor 10 as substrate after 60 mins


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
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=1S/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-/m1/s1
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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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018818
PNG
(CHEMBL3128075)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cn(C)nc1C)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1S/C20H20FN7O/c1-12-17(11-27(3)26-12)14-8-19(20(22)23-10-14)29-13(2)16-9-15(21)4-5-18(16)28-24-6-7-25-28/h4-11,13H,1-3H3,(H2,22,23)/t13-/m1/s1
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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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018823
PNG
(CHEMBL3286813)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cccc(c1)S(C)(=O)=O)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1S/C22H20FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14H,1-2H3,(H2,24,25)/t14-/m1/s1
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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
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=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
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0.200n/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
Androgen Receptor


(Homo sapiens (Human))
BDBM29321
PNG
(oxazolidin-2-imine, 6d)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/O[C@@H]([C@@H]2[C@@H](O)CCN12)C(F)(F)F)C#N
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13-/m0/s1
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0.200 -54.8n/an/a 19n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
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=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
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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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018815
PNG
(CHEMBL3286820)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12
Show InChI InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
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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
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018832
PNG
(CHEMBL3286822)
Show SMILES CN1Cc2c(c(C)nn2C)-c2cnc(N)c(OCc3cc(F)ccc3C1=O)c2
Show InChI InChI=1S/C20H20FN5O2/c1-11-18-12-7-17(19(22)23-8-12)28-10-13-6-14(21)4-5-15(13)20(27)25(2)9-16(18)26(3)24-11/h4-8H,9-10H2,1-3H3,(H2,22,23)
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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
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=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
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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
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192767
PNG
(CHEMBL3984725)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCCC1)C(O)=O
Show InChI InChI=1S/C36H38FN5O5/c1-20-14-22-6-9-26(20)21(2)19-47-35(46)41-24-8-11-29(36(34(44)45)12-4-5-13-36)23(15-24)18-42(3)33(43)31(22)40-25-7-10-27-28(16-25)30(37)17-39-32(27)38/h6-11,14-17,21,31,40H,4-5,12-13,18-19H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t21-,31+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
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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0.220n/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189441
PNG
(US9174974, Example 26)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3cc4ccnc(N)c4cc3F)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1
Show InChI InChI=1S/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50191346
PNG
(CHEMBL3978562)
Show SMILES CCOP(O)(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2
Show InChI InChI=1S/C32H36N5O6P/c1-5-43-44(40,41)28-11-8-25-16-23(28)17-37(4)31(38)29(35-24-7-10-27-21(15-24)12-13-34-30(27)33)22-6-9-26(19(2)14-22)20(3)18-42-32(39)36-25/h6-16,20,29,35H,5,17-18H2,1-4H3,(H2,33,34)(H,36,39)(H,40,41)/t20-,29+/m0/s1
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018815
PNG
(CHEMBL3286820)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12
Show InChI InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
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0.290n/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)
Androgen Receptor


(Homo sapiens (Human))
BDBM29323
PNG
(oxazolidin-2-imine, 6f)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/O[C@H]([C@@H]2[C@H](O)CCN12)C(F)(F)F)C#N
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12+,13-/m1/s1
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0.300 -53.8n/an/a 1.40n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM29320
PNG
(BMS-665139 | oxazolidin-2-imine, 6c)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/O[C@H]([C@@H]2[C@@H](O)CCN12)C(F)(F)F)C#N
Show InChI InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
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0.300 -53.8n/an/a 0.200n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM29319
PNG
(oxazolidin-2-imine, 6b)
Show SMILES Cc1c(Cl)c(ccc1\N=C1/OC[C@@H]2[C@@H](O)CCN12)C#N
Show InChI InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)17-14-18-5-4-12(19)11(18)7-20-14/h2-3,11-12,19H,4-5,7H2,1H3/b17-14-/t11-,12+/m1/s1
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0.300 -53.8n/an/a 14n/an/a7.622



Bristol-Myers Squibb Company



Assay Description
Binding assays were conducted by incubating test compound at various concentrations with [3H]DHT with human cancer epithelial breast cell lines MDAMB...


J Med Chem 52: 2794-8 (2009)


Article DOI: 10.1021/jm801583j
BindingDB Entry DOI: 10.7270/Q2W66J30
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018824
PNG
(CHEMBL3286814)
Show SMILES Nc1ncc-2cc1OCc1cc(F)ccc1OCCc1n[nH]c(C#N)c-21
Show InChI InChI=1S/C18H14FN5O2/c19-12-1-2-15-11(5-12)9-26-16-6-10(8-22-18(16)21)17-13(3-4-25-15)23-24-14(17)7-20/h1-2,5-6,8H,3-4,9H2,(H2,21,22)(H,23,24)
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0.360n/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))
BDBM50018826
PNG
(CHEMBL3286816)
Show SMILES Cn1ncc2CCCOc3ccc(F)cc3COc3cc(cnc3N)-c12
Show InChI InChI=1S/C19H19FN4O2/c1-24-18-12(10-23-24)3-2-6-25-16-5-4-15(20)7-14(16)11-26-17-8-13(18)9-22-19(17)21/h4-5,7-10H,2-3,6,11H2,1H3,(H2,21,22)
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0.380n/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
BDNF/NT-3 growth factors 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=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
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0.400n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of TRKB (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))
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=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
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0.400n/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189434
PNG
(US9174974, Example 19)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1
Show InChI InChI=1S/C33H34FN5O5S/c1-18-12-20-4-9-25(18)19(2)17-44-33(41)38-22-6-11-29(45(42,43)24-7-8-24)21(13-22)16-39(3)32(40)30(20)37-23-5-10-26-27(14-23)28(34)15-36-31(26)35/h4-6,9-15,19,24,30,37H,7-8,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/m0/s1
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18188
PNG
(4-[(1S,7aR)-1-hydroxy-7-methyl-5-oxo-2,3,5,7a-tetr...)
Show SMILES CC1=C(C(=O)N2CC[C@H](O)[C@@H]12)c1ccc(C#N)c(Cl)c1C
Show InChI InChI=1S/C16H15ClN2O2/c1-8-11(4-3-10(7-18)14(8)17)13-9(2)15-12(20)5-6-19(15)16(13)21/h3-4,12,15,20H,5-6H2,1-2H3/t12-,15+/m0/s1
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0.5 -52.6n/an/a 2n/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Receptor Binding Assay (Ki)-Binding determined through direct displacement of ligand with [3H]-DHT in the MDA-453 cell line. Transactivation Assay (E...


J Med Chem 50: 3015-3025 (2007)


Article DOI: 10.1021/jm070312d
BindingDB Entry DOI: 10.7270/Q24F1P1F
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50018815
PNG
(CHEMBL3286820)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(C)nn(C)c2CN(C)C(=O)c2ccc(F)cc12
Show InChI InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of TRKB (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
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50192771
PNG
(CHEMBL3898371)
Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(c3)c(F)c[nH]c4=N)c3ccc1c(C)c3)c2)C1(CC1)C(O)=O
Show InChI InChI=1S/C34H34FN5O5/c1-18-12-20-4-7-24(18)19(2)17-45-33(44)39-22-6-9-27(34(10-11-34)32(42)43)21(13-22)16-40(3)31(41)29(20)38-23-5-8-25-26(14-23)28(35)15-37-30(25)36/h4-9,12-15,19,29,38H,10-11,16-17H2,1-3H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,29+/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 degC


Bioorg Med Chem Lett 26: 5051-5057 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50018842
PNG
(CHEMBL3286832)
Show SMILES C[C@H]1Oc2nc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nc1ccc(cn21)C#N
Show InChI InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1
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0.560n/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189429
PNG
(US9174974, Example 14)
Show SMILES CCN(CC)C(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2
Show InChI InChI=1S/C35H40N6O4/c1-6-41(7-2)33(42)30-13-10-27-18-25(30)19-40(5)34(43)31(38-26-9-12-29-23(17-26)14-15-37-32(29)36)24-8-11-28(21(3)16-24)22(4)20-45-35(44)39-27/h8-18,22,31,38H,6-7,19-20H2,1-5H3,(H2,36,37)(H,39,44)/t22-,31+/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37
More data for this
Ligand-Target Pair
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=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
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0.570n/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM189427
PNG
(US9174974, Example 12)
Show SMILES CCOP(=O)(OCC)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2
Show InChI InChI=1S/C34H40N5O6P/c1-6-44-46(42,45-7-2)30-13-10-27-18-25(30)19-39(5)33(40)31(37-26-9-12-29-23(17-26)14-15-36-32(29)35)24-8-11-28(21(3)16-24)22(4)20-43-34(41)38-27/h8-18,22,31,37H,6-7,19-20H2,1-5H3,(H2,35,36)(H,38,41)/t22-,31+/m0/s1
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0.610n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro...


J Med Chem 59: 7125-37 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37
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=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
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0.620n/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
Androgen Receptor


(Homo sapiens (Human))
BDBM50205111
PNG
(3-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(Cl)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O
Show InChI InChI=1S/C14H12ClN3O3/c1-7-8(6-16)2-3-9(11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
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