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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'miklowski' and Initial = 'd'   
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))
BDBM50087612
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES Cc1ccc(c(c1)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-24(33(39)40)22(15-18)27(35)30-21-10-8-19(9-11-21)16-23(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,15,23,25H,13-14,16-17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,25?/m0/s1
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n/an/a 0.740n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087620
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H25F4N3O5/c30-19-8-11-21(22(15-19)29(31,32)33)26(38)34-20-9-6-17(7-10-20)14-23(28(40)41)35-27(39)24-12-13-25(37)36(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,34,38)(H,35,39)(H,40,41)/t23-,24?/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087599
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087629
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)27(35)30-22(28(36)37)16-18-10-12-20(13-11-18)29-26(34)21-8-4-5-9-23(21)32(38)39/h1-13,22,24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t22-,24?/m0/s1
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n/an/a 0.870n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087611
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(cc1)-c1cccnc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C34H32N4O6/c1-44-26-15-11-24(12-16-26)27-8-5-19-35-31(27)33(41)36-25-13-9-22(10-14-25)20-28(34(42)43)37-32(40)29-17-18-30(39)38(29)21-23-6-3-2-4-7-23/h2-16,19,28-29H,17-18,20-21H2,1H3,(H,36,41)(H,37,40)(H,42,43)/t28-,29?/m0/s1
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n/an/a 0.880n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087605
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C31H28N4O5/c36-28-15-14-27(35(28)19-21-6-2-1-3-7-21)30(38)34-26(31(39)40)18-20-10-12-22(13-11-20)33-29(37)24-16-17-32-25-9-5-4-8-23(24)25/h1-13,16-17,26-27H,14-15,18-19H2,(H,33,37)(H,34,38)(H,39,40)/t26-,27?/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087600
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(F)c(F)cc2F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H24F3N3O5/c29-20-14-22(31)21(30)13-19(20)26(36)32-18-8-6-16(7-9-18)12-23(28(38)39)33-27(37)24-10-11-25(35)34(24)15-17-4-2-1-3-5-17/h1-9,13-14,23-24H,10-12,15H2,(H,32,36)(H,33,37)(H,38,39)/t23-,24?/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087598
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-4-2-1-3-5-19)27(35)30-23(28(36)37)16-18-6-10-21(11-7-18)29-26(34)20-8-12-22(13-9-20)32(38)39/h1-13,23-24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t23-,24-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087604
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(Cl)n1
Show InChI InChI=1S/C28H27ClN4O5/c1-17-7-12-21(25(29)30-17)26(35)31-20-10-8-18(9-11-20)15-22(28(37)38)32-27(36)23-13-14-24(34)33(23)16-19-5-3-2-4-6-19/h2-12,22-23H,13-16H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t22-,23?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087596
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(OC)n1
Show InChI InChI=1S/C29H30N4O7/c1-39-24-14-12-21(28(32-24)40-2)26(35)30-20-10-8-18(9-11-20)16-22(29(37)38)31-27(36)23-13-15-25(34)33(23)17-19-6-4-3-5-7-19/h3-12,14,22-23H,13,15-17H2,1-2H3,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087607
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccn2)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O5/c32-24-14-13-23(31(24)17-19-6-2-1-3-7-19)26(34)30-22(27(35)36)16-18-9-11-20(12-10-18)29-25(33)21-8-4-5-15-28-21/h1-12,15,22-23H,13-14,16-17H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23?/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087608
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc[nH]c2=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O6/c32-23-13-12-22(31(23)16-18-5-2-1-3-6-18)26(35)30-21(27(36)37)15-17-8-10-19(11-9-17)29-25(34)20-7-4-14-28-24(20)33/h1-11,14,21-22H,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/t21-,22?/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087623
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cccc(c2)C#N)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H26N4O5/c30-17-21-7-4-8-22(15-21)27(35)31-23-11-9-19(10-12-23)16-24(29(37)38)32-28(36)25-13-14-26(34)33(25)18-20-5-2-1-3-6-20/h1-12,15,24-25H,13-14,16,18H2,(H,31,35)(H,32,36)(H,37,38)/t24-,25?/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087624
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C32H34N4O7/c1-20(37)33-26(17-22-9-13-25(38)14-10-22)30(40)34-24-11-7-21(8-12-24)18-27(32(42)43)35-31(41)28-15-16-29(39)36(28)19-23-5-3-2-4-6-23/h2-14,26-28,38H,15-19H2,1H3,(H,33,37)(H,34,40)(H,35,41)(H,42,43)/t26-,27+,28+/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087615
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H27N3O5/c32-25-16-15-24(31(25)18-20-7-3-1-4-8-20)27(34)30-23(28(35)36)17-19-11-13-22(14-12-19)29-26(33)21-9-5-2-6-10-21/h1-14,23-24H,15-18H2,(H,29,33)(H,30,34)(H,35,36)/t23-,24-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087628
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H25ClN4O7/c29-19-8-11-21(24(15-19)33(39)40)26(35)30-20-9-6-17(7-10-20)14-22(28(37)38)31-27(36)23-12-13-25(34)32(23)16-18-4-2-1-3-5-18/h1-11,15,22-23H,12-14,16H2,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087609
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C32H34N4O7/c1-20(37)33-26(17-22-9-13-25(38)14-10-22)30(40)34-24-11-7-21(8-12-24)18-27(32(42)43)35-31(41)28-15-16-29(39)36(28)19-23-5-3-2-4-6-23/h2-14,26-28,38H,15-19H2,1H3,(H,33,37)(H,34,40)(H,35,41)(H,42,43)/t26-,27-,28-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328264
PNG
(5-(2-chlorophenyl)-3-isopropyl-7-nitro-2,10-dihydr...)
Show SMILES CC(C)c1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:15|
Show InChI InChI=1S/C19H16ClN5O2/c1-10(2)16-18-19(24-23-16)21-15-8-7-11(25(26)27)9-13(15)17(22-18)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H2,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087595
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES Cc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-22(33(39)40)16-23(18)27(35)30-21-10-8-19(9-11-21)15-24(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,16,24-25H,13-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t24-,25?/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108227
PNG
((S)-2-[((R)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1


Bioorg Med Chem Lett 12: 1679-82 (2002)


BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087594
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087594
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087597
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C27H26N4O8S/c32-25-15-14-24(30(25)17-19-4-2-1-3-5-19)26(33)28-23(27(34)35)16-18-6-8-20(9-7-18)29-40(38,39)22-12-10-21(11-13-22)31(36)37/h1-13,23-24,29H,14-17H2,(H,28,33)(H,34,35)/t23-,24-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328279
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES NC(=O)c1ccc2Nc3[nH]ncc3N=C(c3ccccc3F)c2c1 |t:14|
Show InChI InChI=1S/C17H12FN5O/c18-12-4-2-1-3-10(12)15-11-7-9(16(19)24)5-6-13(11)22-17-14(21-15)8-20-23-17/h1-8H,(H2,19,24)(H2,20,22,23)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087602
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H27N3O7/c32-26-15-14-25(30(26)17-20-4-2-1-3-5-20)27(33)29-24(28(34)35)16-19-8-12-23(13-9-19)38-18-21-6-10-22(11-7-21)31(36)37/h1-13,24-25H,14-18H2,(H,29,33)(H,34,35)/t24-,25-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087601
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C33H36N4O7/c1-21(38)35-27(17-23-11-13-26(39)14-12-23)31(41)34-19-24-9-7-22(8-10-24)18-28(33(43)44)36-32(42)29-15-16-30(40)37(29)20-25-5-3-2-4-6-25/h2-14,27-29,39H,15-20H2,1H3,(H,34,41)(H,35,38)(H,36,42)(H,43,44)/t27-,28-,29-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328267
PNG
(5-(2-chlorophenyl)-7-nitro-3-(1H-pyrrol-2-yl)-2,10...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(-c4ccc[nH]4)c3N=C(c3ccccc3Cl)c2c1 |t:20|
Show InChI InChI=1S/C20H13ClN6O2/c21-14-5-2-1-4-12(14)17-13-10-11(27(28)29)7-8-15(13)23-20-19(24-17)18(25-26-20)16-6-3-9-22-16/h1-10,22H,(H2,23,25,26)
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087617
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26F3N3O6S/c29-28(30,31)20-7-4-8-22(16-20)41(39,40)33-21-11-9-18(10-12-21)15-23(27(37)38)32-26(36)24-13-14-25(35)34(24)17-19-5-2-1-3-6-19/h1-12,16,23-24,33H,13-15,17H2,(H,32,36)(H,37,38)/t23-,24-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328280
PNG
(CHEMBL1258022 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CS(=O)(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:16|
Show InChI InChI=1S/C17H14ClN5O2S/c1-26(24,25)23-10-6-7-14-12(8-10)16(11-4-2-3-5-13(11)18)20-15-9-19-22-17(15)21-14/h2-9,23H,1H3,(H2,19,21,22)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087599
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087620
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H25F4N3O5/c30-19-8-11-21(22(15-19)29(31,32)33)26(38)34-20-9-6-17(7-10-20)14-23(28(40)41)35-27(39)24-12-13-25(37)36(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,34,38)(H,35,39)(H,40,41)/t23-,24?/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087632
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(COc2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H27N3O7/c32-26-15-14-25(30(26)17-20-4-2-1-3-5-20)27(33)29-24(28(34)35)16-19-6-8-21(9-7-19)18-38-23-12-10-22(11-13-23)31(36)37/h1-13,24-25H,14-18H2,(H,29,33)(H,34,35)/t24-,25-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087629
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)27(35)30-22(28(36)37)16-18-10-12-20(13-11-18)29-26(34)21-8-4-5-9-23(21)32(38)39/h1-13,22,24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t22-,24?/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 33n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328257
PNG
(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:12|
Show InChI InChI=1S/C16H12ClN5/c17-12-4-2-1-3-10(12)15-11-7-9(18)5-6-13(11)21-16-14(20-15)8-19-22-16/h1-8H,18H2,(H2,19,21,22)
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n/an/a 34n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328258
PNG
(CHEMBL1257912 | N-(5-(2-chlorophenyl)-2,10-dihydro...)
Show SMILES CC(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:15|
Show InChI InChI=1S/C18H14ClN5O/c1-10(25)21-11-6-7-15-13(8-11)17(12-4-2-3-5-14(12)19)22-16-9-20-24-18(16)23-15/h2-9H,1H3,(H,21,25)(H2,20,23,24)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087630
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(CCc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H30N2O4/c32-27-18-17-26(31(27)20-24-9-5-2-6-10-24)28(33)30-25(29(34)35)19-23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21/h1-10,13-16,25-26H,11-12,17-20H2,(H,30,33)(H,34,35)/t25-,26-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328256
PNG
(5-(2-fluorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,...)
Show SMILES Fc1ccccc1C1=Nc2cn[nH]c2Nc2ccc(cc12)C#N |t:8|
Show InChI InChI=1S/C17H10FN5/c18-13-4-2-1-3-11(13)16-12-7-10(8-19)5-6-14(12)22-17-15(21-16)9-20-23-17/h1-7,9H,(H2,20,22,23)
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n/an/a 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328274
PNG
(7-fluoro-5-(2-fluorophenyl)-3-methyl-2,10-dihydrob...)
Show SMILES Cc1n[nH]c2Nc3ccc(F)cc3C(=Nc12)c1ccccc1F |c:14|
Show InChI InChI=1S/C17H12F2N4/c1-9-15-17(23-22-9)20-14-7-6-10(18)8-12(14)16(21-15)11-4-2-3-5-13(11)19/h2-8H,1H3,(H2,20,22,23)
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n/an/a 40n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087589
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H32N2O5/c1-2-3-7-16-33-21-12-10-19(11-13-21)17-22(26(31)32)27-25(30)23-14-15-24(29)28(23)18-20-8-5-4-6-9-20/h4-6,8-13,22-23H,2-3,7,14-18H2,1H3,(H,27,30)(H,31,32)/t22-,23-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
The inhibition of PI3K-beta, PI3K-alpha, PI3K-gamma and PI3K-delta was evaluated in a Kinase Glo based enzyme activity assay using human recombinant ...


Bioorg Med Chem Lett 10: 725-7 (2000)


BindingDB Entry DOI: 10.7270/Q2HT2NKS
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328281
PNG
(CHEMBL1258141 | N'-[5-(2-chlorophenyl)-2,10-dihydr...)
Show SMILES CN(C)S(=O)(=O)Nc1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:18|
Show InChI InChI=1S/C18H17ClN6O2S/c1-25(2)28(26,27)24-11-7-8-15-13(9-11)17(12-5-3-4-6-14(12)19)21-16-10-20-23-18(16)22-15/h3-10,24H,1-2H3,(H2,20,22,23)
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n/an/a 46n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328269
PNG
(5-(2-chlorophenyl)-7-nitro-3-(pyridin-4-yl)-2,10-d...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]nc(c3N=C(c3ccccc3Cl)c2c1)-c1ccncc1 |t:14|
Show InChI InChI=1S/C21H13ClN6O2/c22-16-4-2-1-3-14(16)19-15-11-13(28(29)30)5-6-17(15)24-21-20(25-19)18(26-27-21)12-7-9-23-10-8-12/h1-11H,(H2,24,26,27)
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087621
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C29H26N2O4/c32-27-18-17-26(31(27)20-24-9-5-2-6-10-24)28(33)30-25(29(34)35)19-23-15-13-22(14-16-23)12-11-21-7-3-1-4-8-21/h1-10,13-16,25-26H,17-20H2,(H,30,33)(H,34,35)/t25-,26-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087606
PNG
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(ccc2C(F)(F)F)C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C30H25F6N3O5/c31-29(32,33)19-8-11-22(30(34,35)36)21(15-19)26(41)37-20-9-6-17(7-10-20)14-23(28(43)44)38-27(42)24-12-13-25(40)39(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,37,41)(H,38,42)(H,43,44)/t23-,24?/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50087622
PNG
(2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...)
Show SMILES OC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H24N2O4/c28-23-13-12-22(27(23)16-17-6-2-1-3-7-17)24(29)26-21(25(30)31)15-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14,21-22H,12-13,15-16H2,(H,26,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 729-33 (2000)


BindingDB Entry DOI: 10.7270/Q2125TXJ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328272
PNG
(5-(2-fluorophenyl)-3-methyl-2,10-dihydrobenzo[e]py...)
Show SMILES Cc1n[nH]c2Nc3ccccc3C(=Nc12)c1ccccc1F |c:13|
Show InChI InChI=1S/C17H13FN4/c1-10-15-17(22-21-10)19-14-9-5-3-7-12(14)16(20-15)11-6-2-4-8-13(11)18/h2-9H,1H3,(H2,19,21,22)
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n/an/a 64n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50328260
PNG
(5-(2-chlorophenyl)-7-nitro-2,10-dihydrobenzo[e]pyr...)
Show SMILES [O-][N+](=O)c1ccc2Nc3[nH]ncc3N=C(c3ccccc3Cl)c2c1 |t:14|
Show InChI InChI=1S/C16H10ClN5O2/c17-12-4-2-1-3-10(12)15-11-7-9(22(23)24)5-6-13(11)20-16-14(19-15)8-18-21-16/h1-8H,(H2,18,20,21)
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n/an/a 70n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2-cyclin E


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50328255
PNG
(5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydrobe...)
Show SMILES Cc1n[nH]c2Nc3ccc(cc3C(=Nc12)c1ccccc1Cl)[N+]([O-])=O |c:13|
Show InChI InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
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n/an/a 72n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem Lett 20: 5984-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.079
BindingDB Entry DOI: 10.7270/Q21C1X42
More data for this
Ligand-Target Pair
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