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26 similar compounds to monomer 50117036

Compile data set for download or QSAR
Wt: 525.4
BDBM50114569
Wt: 523.4
BDBM50116998
Wt: 539.4
BDBM50116999
Wt: 488.3
BDBM50117001
Wt: 546.4
BDBM50117002
Wt: 520.4
BDBM50117003
Wt: 569.4
BDBM50117004
Wt: 534.4
BDBM50117006
Wt: 573.8
BDBM50117010
Wt: 535.4
BDBM50117011
Wt: 505.4
BDBM50117013
Wt: 492.3
BDBM50117014
Wt: 530.4
BDBM50117015
Wt: 539.4
BDBM50117016
Wt: 533.4
BDBM50117018
Displayed 1 to 15 (of 26 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50114569,50116998,50116999,50117001,50117002,50117003,50117004,50117006,50117010,50117011,50117013,50117014,50117015,50117016,50117018   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50117006
PNG
((S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbon...)
Show SMILES CC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O5/c1-16(32)29-14-13-26(11-2-3-12-26)25(36)31-21(24(34)35)15-17-7-9-18(10-8-17)30-23(33)22-19(27)5-4-6-20(22)28/h4-10,21H,2-3,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)(H,34,35)/t21-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114569
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C28H26Cl2N2O4/c29-21-9-6-10-22(30)24(21)25(33)31-20-13-11-18(12-14-20)17-23(26(34)35)32-27(36)28(15-4-5-16-28)19-7-2-1-3-8-19/h1-3,6-14,23H,4-5,15-17H2,(H,31,33)(H,32,36)(H,34,35)/t23-/m0/s1
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n/an/a 98n/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)


Article DOI: 10.1016/s0960-894x(02)00201-9
BindingDB Entry DOI: 10.7270/Q2736Q6G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116999
PNG
((S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2)CCCC1
Show InChI InChI=1S/C29H28Cl2N2O4/c30-22-9-6-10-23(31)25(22)26(34)32-21-13-11-19(12-14-21)17-24(27(35)36)33-28(37)29(15-4-5-16-29)18-20-7-2-1-3-8-20/h1-3,6-14,24H,4-5,15-18H2,(H,32,34)(H,33,37)(H,35,36)/t24-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116998
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116999
PNG
((S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2)CCCC1
Show InChI InChI=1S/C29H28Cl2N2O4/c30-22-9-6-10-23(31)25(22)26(34)32-21-13-11-19(12-14-21)17-24(27(35)36)33-28(37)29(15-4-5-16-29)18-20-7-2-1-3-8-20/h1-3,6-14,24H,4-5,15-18H2,(H,32,34)(H,33,37)(H,35,36)/t24-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117014
PNG
((S)-2-{[1-(2-Amino-ethyl)-cyclopentanecarbonyl]-am...)
Show SMILES NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H27Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-14,27H2,(H,28,30)(H,29,33)(H,31,32)/t19-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117018
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CC(=O)CCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H30Cl2N2O5/c1-17(32)6-5-15-27(13-2-3-14-27)26(36)31-22(25(34)35)16-18-9-11-19(12-10-18)30-24(33)23-20(28)7-4-8-21(23)29/h4,7-12,22H,2-3,5-6,13-16H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t22-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117011
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114569
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C28H26Cl2N2O4/c29-21-9-6-10-22(30)24(21)25(33)31-20-13-11-18(12-14-20)17-23(26(34)35)32-27(36)28(15-4-5-16-28)19-7-2-1-3-8-19/h1-3,6-14,23H,4-5,15-17H2,(H,31,33)(H,32,36)(H,34,35)/t23-/m0/s1
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n/an/a 99n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117004
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)(=O)CCCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117006
PNG
((S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbon...)
Show SMILES CC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O5/c1-16(32)29-14-13-26(11-2-3-12-26)25(36)31-21(24(34)35)15-17-7-9-18(10-8-17)30-23(33)22-19(27)5-4-6-20(22)28/h4-10,21H,2-3,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)(H,34,35)/t21-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116998
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117002
PNG
((S)-2-{[1-(4-Azido-butyl)-cyclopentanecarbonyl]-am...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCN=[N+]=[N-])CCCC1
Show InChI InChI=1S/C26H29Cl2N5O4/c27-19-6-5-7-20(28)22(19)23(34)31-18-10-8-17(9-11-18)16-21(24(35)36)32-25(37)26(12-1-2-13-26)14-3-4-15-30-33-29/h5-11,21H,1-4,12-16H2,(H,31,34)(H,32,37)(H,35,36)/t21-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117002
PNG
((S)-2-{[1-(4-Azido-butyl)-cyclopentanecarbonyl]-am...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCN=[N+]=[N-])CCCC1
Show InChI InChI=1S/C26H29Cl2N5O4/c27-19-6-5-7-20(28)22(19)23(34)31-18-10-8-17(9-11-18)16-21(24(35)36)32-25(37)26(12-1-2-13-26)14-3-4-15-30-33-29/h5-11,21H,1-4,12-16H2,(H,31,34)(H,32,37)(H,35,36)/t21-/m0/s1
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n/an/a 142n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117011
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117018
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CC(=O)CCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H30Cl2N2O5/c1-17(32)6-5-15-27(13-2-3-14-27)26(36)31-22(25(34)35)16-18-9-11-19(12-10-18)30-24(33)23-20(28)7-4-8-21(23)29/h4,7-12,22H,2-3,5-6,13-16H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t22-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117004
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)(=O)CCCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50114569
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C28H26Cl2N2O4/c29-21-9-6-10-22(30)24(21)25(33)31-20-13-11-18(12-14-20)17-23(26(34)35)32-27(36)28(15-4-5-16-28)19-7-2-1-3-8-19/h1-3,6-14,23H,4-5,15-17H2,(H,31,33)(H,32,36)(H,34,35)/t23-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117015
PNG
((S)-2-{[1-(4-Cyano-butyl)-cyclopentanecarbonyl]-am...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCC#N)CCCC1
Show InChI InChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117014
PNG
((S)-2-{[1-(2-Amino-ethyl)-cyclopentanecarbonyl]-am...)
Show SMILES NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H27Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-14,27H2,(H,28,30)(H,29,33)(H,31,32)/t19-/m0/s1
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n/an/a 227n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117001
PNG
((S)-2-[(1-Cyanomethyl-cyclopentanecarbonyl)-amino]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CC#N)CCCC1
Show InChI InChI=1S/C24H23Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-12,14H2,(H,28,30)(H,29,33)(H,31,32)/t19-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117003
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CN(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H31Cl2N3O4/c1-31(2)15-14-26(12-3-4-13-26)25(35)30-21(24(33)34)16-17-8-10-18(11-9-17)29-23(32)22-19(27)6-5-7-20(22)28/h5-11,21H,3-4,12-16H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)/t21-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117003
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CN(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H31Cl2N3O4/c1-31(2)15-14-26(12-3-4-13-26)25(35)30-21(24(33)34)16-17-8-10-18(11-9-17)29-23(32)22-19(27)6-5-7-20(22)28/h5-11,21H,3-4,12-16H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)/t21-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117010
PNG
((S)-2-{[1-(2-Chloro-benzyl)-cyclopentanecarbonyl]-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2Cl)CCCC1
Show InChI InChI=1S/C29H27Cl3N2O4/c30-21-7-2-1-6-19(21)17-29(14-3-4-15-29)28(38)34-24(27(36)37)16-18-10-12-20(13-11-18)33-26(35)25-22(31)8-5-9-23(25)32/h1-2,5-13,24H,3-4,14-17H2,(H,33,35)(H,34,38)(H,36,37)/t24-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117001
PNG
((S)-2-[(1-Cyanomethyl-cyclopentanecarbonyl)-amino]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CC#N)CCCC1
Show InChI InChI=1S/C24H23Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-12,14H2,(H,28,30)(H,29,33)(H,31,32)/t19-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117013
PNG
((S)-2-[(1-Butyl-cyclopentanecarbonyl)-amino]-3-[4-...)
Show SMILES CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h6-12,21H,2-5,13-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117015
PNG
((S)-2-{[1-(4-Cyano-butyl)-cyclopentanecarbonyl]-am...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCC#N)CCCC1
Show InChI InChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117016
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O5S/c1-35(34)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-,35?/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117013
PNG
((S)-2-[(1-Butyl-cyclopentanecarbonyl)-amino]-3-[4-...)
Show SMILES CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C26H30Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h6-12,21H,2-5,13-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117010
PNG
((S)-2-{[1-(2-Chloro-benzyl)-cyclopentanecarbonyl]-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2Cl)CCCC1
Show InChI InChI=1S/C29H27Cl3N2O4/c30-21-7-2-1-6-19(21)17-29(14-3-4-15-29)28(38)34-24(27(36)37)16-18-10-12-20(13-11-18)33-26(35)25-22(31)8-5-9-23(25)32/h1-2,5-13,24H,3-4,14-17H2,(H,33,35)(H,34,38)(H,36,37)/t24-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117016
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)
Show SMILES CS(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H28Cl2N2O5S/c1-35(34)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-,35?/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)


Bioorg Med Chem Lett 12: 2475-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00386-4
BindingDB Entry DOI: 10.7270/Q2251HH8
More data for this
Ligand-Target Pair