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Compile Data Set for Download or QSAR

Found 149 hits with Last Name = 'aida' and Initial = 's'   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106090
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((4-methoxy-buty...)
Show SMILES COCCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C34H42N4O8/c1-23-9-5-6-10-27(23)37-34(43)35-26-14-11-24(12-15-26)19-32(40)38(17-7-8-18-44-2)22-31(39)36-28(21-33(41)42)25-13-16-29(45-3)30(20-25)46-4/h5-6,9-16,20,28H,7-8,17-19,21-22H2,1-4H3,(H,36,39)(H,41,42)(H2,35,37,43)/t28-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50222709
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)
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n/an/a 2n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106091
PNG
((S)-3-Benzo[1,3]dioxol-5-yl-3-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H36N4O7/c1-19(2)14-26(31(40)35-25(17-30(38)39)22-10-13-27-28(16-22)43-18-42-27)34-29(37)15-21-8-11-23(12-9-21)33-32(41)36-24-7-5-4-6-20(24)3/h4-13,16,19,25-26H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)(H2,33,36,41)/t25-,26-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104959
PNG
(US8575391, G-2)
Show SMILES OCCONC(=O)c1cc(CN2OCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C19H17F3IN3O5/c20-13-8-11(23)1-2-14(13)24-18-12(19(29)25-30-6-4-27)7-10(16(21)17(18)22)9-26-15(28)3-5-31-26/h1-2,7-8,24,27H,3-6,9H2,(H,25,29)
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n/an/a 7.20n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104951
PNG
(US8575391, F-2)
Show SMILES CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(C)=O
Show InChI InChI=1S/C19H19F3IN3O5/c1-10(28)26(30-2)9-11-7-13(19(29)25-31-6-5-27)18(17(22)16(11)21)24-15-4-3-12(23)8-14(15)20/h3-4,7-8,24,27H,5-6,9H2,1-2H3,(H,25,29)
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n/an/a 8.60n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50338038
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
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n/an/a 8.80n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104949
PNG
(US8575391, C-31)
Show SMILES CS(=O)CCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C19H21F3IN3O5S/c1-32(29)7-6-30-24-10-11-8-13(19(28)26-31-5-4-27)18(17(22)16(11)21)25-15-3-2-12(23)9-14(15)20/h2-3,8-9,24-25,27H,4-7,10H2,1H3,(H,26,28)
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n/an/a 12n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 5 (VLA-5)


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104939
PNG
(US8575391, B-9)
Show SMILES OCCONC(=O)c1cc(COCC(O)CO)c(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C19H20F3IN2O6/c20-14-6-11(23)1-2-15(14)24-18-13(19(29)25-31-4-3-26)5-10(16(21)17(18)22)8-30-9-12(28)7-27/h1-2,5-6,12,24,26-28H,3-4,7-9H2,(H,25,29)
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n/an/a 15n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106098
PNG
((R)-3-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@H](CC=C)CC(O)=O
Show InChI InChI=1S/C28H36N4O5/c1-5-8-22(17-26(34)35)29-27(36)24(15-18(2)3)31-25(33)16-20-11-13-21(14-12-20)30-28(37)32-23-10-7-6-9-19(23)4/h5-7,9-14,18,22,24H,1,8,15-17H2,2-4H3,(H,29,36)(H,31,33)(H,34,35)(H2,30,32,37)/t22-,24+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104945
PNG
(US8575391, C-10)
Show SMILES OCCCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C19H21F3IN3O5/c20-14-9-12(23)2-3-15(14)25-18-13(19(29)26-31-7-5-28)8-11(16(21)17(18)22)10-24-30-6-1-4-27/h2-3,8-9,24-25,27-28H,1,4-7,10H2,(H,26,29)
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n/an/a 19n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104941
PNG
(US8575391, C-1)
Show SMILES OCCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C18H19F3IN3O5/c19-13-8-11(22)1-2-14(13)24-17-12(18(28)25-30-6-4-27)7-10(15(20)16(17)21)9-23-29-5-3-26/h1-2,7-8,23-24,26-27H,3-6,9H2,(H,25,28)
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n/an/a 19n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106093
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methyl-butyl...)
Show SMILES COc1ccc(cc1OC)[C@H](CC(O)=O)NC(=O)CN(CCC(C)C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C34H42N4O7/c1-22(2)16-17-38(21-31(39)36-28(20-33(41)42)25-12-15-29(44-4)30(19-25)45-5)32(40)18-24-10-13-26(14-11-24)35-34(43)37-27-9-7-6-8-23(27)3/h6-15,19,22,28H,16-18,20-21H2,1-5H3,(H,36,39)(H,41,42)(H2,35,37,43)/t28-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104936
PNG
(US8575391, B-1)
Show SMILES OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C18H18F3IN2O5/c19-13-8-11(22)1-2-14(13)23-17-12(18(27)24-29-6-4-26)7-10(9-28-5-3-25)15(20)16(17)21/h1-2,7-8,23,25-26H,3-6,9H2,(H,24,27)
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n/an/a 21n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104938
PNG
(US8575391, B-6)
Show SMILES OCCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C19H20F3IN2O5/c20-14-9-12(23)2-3-15(14)24-18-13(19(28)25-30-7-5-27)8-11(16(21)17(18)22)10-29-6-1-4-26/h2-3,8-9,24,26-27H,1,4-7,10H2,(H,25,28)
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n/an/a 23n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104946
PNG
(US8575391, C-13)
Show SMILES CNC(=O)CONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C19H20F3IN4O5/c1-24-15(29)9-32-25-8-10-6-12(19(30)27-31-5-4-28)18(17(22)16(10)21)26-14-3-2-11(23)7-13(14)20/h2-3,6-7,25-26,28H,4-5,8-9H2,1H3,(H,24,29)(H,27,30)
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n/an/a 28n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104955
PNG
(US8575391, F-6)
Show SMILES COCC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC
Show InChI InChI=1S/C20H21F3IN3O6/c1-31-10-16(29)27(32-2)9-11-7-13(20(30)26-33-6-5-28)19(18(23)17(11)22)25-15-4-3-12(24)8-14(15)21/h3-4,7-8,25,28H,5-6,9-10H2,1-2H3,(H,26,30)
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n/an/a 28n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104952
PNG
(US8575391, F-3)
Show SMILES CCC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC
Show InChI InChI=1S/C20H21F3IN3O5/c1-3-16(29)27(31-2)10-11-8-13(20(30)26-32-7-6-28)19(18(23)17(11)22)25-15-5-4-12(24)9-14(15)21/h4-5,8-9,25,28H,3,6-7,10H2,1-2H3,(H,26,30)
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n/an/a 29n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106099
PNG
(CHEMBL321739 | Lithium; (S)-3-[2-((3-methyl-butyl)...)
Show SMILES CC(C)CCN(CC(=O)N[C@@H](CC([O-])=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O5/c1-22(2)17-18-36(21-29(37)34-28(20-31(39)40)25-10-5-4-6-11-25)30(38)19-24-13-15-26(16-14-24)33-32(41)35-27-12-8-7-9-23(27)3/h4-16,22,28H,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/p-1/t28-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104940
PNG
(US8575391, B-12)
Show SMILES CS(=O)(=O)CCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C19H20F3IN2O6S/c1-32(28,29)7-6-30-10-11-8-13(19(27)25-31-5-4-26)18(17(22)16(11)21)24-15-3-2-12(23)9-14(15)20/h2-3,8-9,24,26H,4-7,10H2,1H3,(H,25,27)
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n/an/a 31n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104944
PNG
(US8575391, C-8)
Show SMILES CS(=O)(=O)CCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C19H21F3IN3O6S/c1-33(29,30)7-6-31-24-10-11-8-13(19(28)26-32-5-4-27)18(17(22)16(11)21)25-15-3-2-12(23)9-14(15)20/h2-3,8-9,24-25,27H,4-7,10H2,1H3,(H,26,28)
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n/an/a 32n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104937
PNG
(US8575391, B-2)
Show SMILES OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(cc2F)C#C)c(F)c1F
Show InChI InChI=1S/C20H19F3N2O5/c1-2-12-3-4-16(15(21)9-12)24-19-14(20(28)25-30-8-6-27)10-13(11-29-7-5-26)17(22)18(19)23/h1,3-4,9-10,24,26-27H,5-8,11H2,(H,25,28)
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n/an/a 32n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104950
PNG
(US8575391, F-1)
Show SMILES CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C=O
Show InChI InChI=1S/C18H17F3IN3O5/c1-29-25(9-27)8-10-6-12(18(28)24-30-5-4-26)17(16(21)15(10)20)23-14-3-2-11(22)7-13(14)19/h2-3,6-7,9,23,26H,4-5,8H2,1H3,(H,24,28)
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n/an/a 35n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104953
PNG
(US8575391, F-4)
Show SMILES CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(=O)C(C)C
Show InChI InChI=1S/C21H23F3IN3O5/c1-11(2)21(31)28(32-3)10-12-8-14(20(30)27-33-7-6-29)19(18(24)17(12)23)26-16-5-4-13(25)9-15(16)22/h4-5,8-9,11,26,29H,6-7,10H2,1-3H3,(H,27,30)
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n/an/a 35n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 5 (VLA-5)


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104960
PNG
(US8575391, G-3)
Show SMILES CC1(C)CON(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)C1=O
Show InChI InChI=1S/C21H21F3IN3O5/c1-21(2)10-33-28(20(21)31)9-11-7-13(19(30)27-32-6-5-29)18(17(24)16(11)23)26-15-4-3-12(25)8-14(15)22/h3-4,7-8,26,29H,5-6,9-10H2,1-2H3,(H,27,30)
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n/an/a 37n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (human))
BDBM50093602
PNG
(17-(1H-Imidazol-4-yl)-10,13-dimethyl-2,3,4,7,8,9,1...)
Show SMILES CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2c1cnc[nH]1
Show InChI InChI=1S/C22H30N2O/c1-21-9-7-15(25)11-14(21)3-4-16-17-5-6-19(20-12-23-13-24-20)22(17,2)10-8-18(16)21/h3,6,12-13,15-18,25H,4-5,7-11H2,1-2H3,(H,23,24)
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n/an/a 40n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Inhibition of human Cytochrome P450 17


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of the Saarland

Curated by ChEMBL


Assay Description
Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione


J Med Chem 43: 4266-77 (2000)


Article DOI: 10.1021/jm001008m
BindingDB Entry DOI: 10.7270/Q2VT1SSV
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104962
PNG
(US8575391, G-5)
Show SMILES OCCONC(=O)c1cc(CN2OCCC2=O)c(F)c(F)c1Nc1ccc(cc1F)C#C
Show InChI InChI=1S/C21H18F3N3O5/c1-2-12-3-4-16(15(22)9-12)25-20-14(21(30)26-31-8-6-28)10-13(18(23)19(20)24)11-27-17(29)5-7-32-27/h1,3-4,9-10,25,28H,5-8,11H2,(H,26,30)
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n/an/a 40n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104954
PNG
(US8575391, F-5)
Show SMILES CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(=O)CO
Show InChI InChI=1S/C19H19F3IN3O6/c1-31-26(15(29)9-28)8-10-6-12(19(30)25-32-5-4-27)18(17(22)16(10)21)24-14-3-2-11(23)7-13(14)20/h2-3,6-7,24,27-28H,4-5,8-9H2,1H3,(H,25,30)
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n/an/a 43n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106102
PNG
((E)-(S)-3-[2-((3-Methyl-butyl)-{2-[4-(3-o-tolyl-ur...)
Show SMILES C\C=C\[C@H](CC(O)=O)NC(=O)CN(CCC(C)C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C29H38N4O5/c1-5-8-24(18-28(36)37)30-26(34)19-33(16-15-20(2)3)27(35)17-22-11-13-23(14-12-22)31-29(38)32-25-10-7-6-9-21(25)4/h5-14,20,24H,15-19H2,1-4H3,(H,30,34)(H,36,37)(H2,31,32,38)/b8-5+/t24-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104956
PNG
(US8575391, F-7)
Show SMILES CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(cc2F)C#C)c(F)c1F)C(C)=O
Show InChI InChI=1S/C21H20F3N3O5/c1-4-13-5-6-17(16(22)9-13)25-20-15(21(30)26-32-8-7-28)10-14(18(23)19(20)24)11-27(31-3)12(2)29/h1,5-6,9-10,25,28H,7-8,11H2,2-3H3,(H,26,30)
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n/an/a 48n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104942
PNG
(US8575391, C-6)
Show SMILES CNC(=O)CCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Show InChI InChI=1S/C20H22F3IN4O5/c1-25-16(30)4-6-32-26-10-11-8-13(20(31)28-33-7-5-29)19(18(23)17(11)22)27-15-3-2-12(24)9-14(15)21/h2-3,8-9,26-27,29H,4-7,10H2,1H3,(H,25,30)(H,28,31)
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n/an/a 49n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin


Bioorg Med Chem Lett 11: 2955-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00586-8
BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104961
PNG
(US8575391, G-4)
Show SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(cc1F)C#C
Show InChI InChI=1S/C22H20F3N3O5/c1-2-13-5-6-17(16(23)10-13)26-21-15(22(31)27-32-9-7-29)11-14(19(24)20(21)25)12-28-18(30)4-3-8-33-28/h1,5-6,10-11,26,29H,3-4,7-9,12H2,(H,27,31)
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n/an/a 56n/an/an/an/an/an/a



Chugai Seiyaku Kabushiki Kaisha

US Patent


Assay Description
Inhibition assay using MEK kinase.


US Patent US8575391 (2013)


BindingDB Entry DOI: 10.7270/Q22B8WPF
More data for this
Ligand-Target Pair
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