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PubMed code 10866374

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089019
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089029
PNG
((8R,13R)-13-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C25H34N4O7S2/c1-15(30)27-18(12-16-4-6-17(31)7-5-16)22(33)28-19-13-37-38-14-20(23(34)35)29-24(36)25(8-2-3-9-25)10-11-26-21(19)32/h4-7,18-20,31H,2-3,8-14H2,1H3,(H,26,32)(H,27,30)(H,28,33)(H,29,36)(H,34,35)/t18-,19-,20-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089027
PNG
((5R,8S,13S,15aR)-8-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17+,18+,19+,20+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089030
PNG
((4R,12R)-12-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CCC1(CC)CCNC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C23H34N4O6S2/c1-3-23(4-2)9-10-25-20(30)17(12-34-35-13-18(21(31)32)27-22(23)33)26-19(29)16(24)11-14-5-7-15(28)8-6-14/h5-8,16-18,28H,3-4,9-13,24H2,1-2H3,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089026
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CNC1=O)C(O)=O
Show InChI InChI=1S/C22H30N4O6S2/c23-15(9-13-3-5-14(27)6-4-13)18(28)25-16-10-33-34-11-17(20(30)31)26-21(32)22(7-1-2-8-22)12-24-19(16)29/h3-6,15-17,27H,1-2,7-12,23H2,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t15-,16-,17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089029
PNG
((8R,13R)-13-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C25H34N4O7S2/c1-15(30)27-18(12-16-4-6-17(31)7-5-16)22(33)28-19-13-37-38-14-20(23(34)35)29-24(36)25(8-2-3-9-25)10-11-26-21(19)32/h4-7,18-20,31H,2-3,8-14H2,1H3,(H,26,32)(H,27,30)(H,28,33)(H,29,36)(H,34,35)/t18-,19-,20-/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 VLA-4 binding to recombinant human VCAM using Ramos cell assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089025
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCCNC1=O)C(O)=O
Show InChI InChI=1S/C24H34N4O6S2/c25-17(12-15-4-6-16(29)7-5-15)20(30)27-18-13-35-36-14-19(22(32)33)28-23(34)24(8-1-2-9-24)10-3-11-26-21(18)31/h4-7,17-19,29H,1-3,8-14,25H2,(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t17-,18-,19-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089019
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1
PDB

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n/an/a 24n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089028
PNG
((4R,12R)-12-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC1(C)CCNC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C21H30N4O6S2/c1-21(2)7-8-23-18(28)15(10-32-33-11-16(19(29)30)25-20(21)31)24-17(27)14(22)9-12-3-5-13(26)6-4-12/h3-6,14-16,26H,7-11,22H2,1-2H3,(H,23,28)(H,24,27)(H,25,31)(H,29,30)/t14-,15-,16-/m0/s1
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n/an/a 112n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089027
PNG
((5R,8S,13S,15aR)-8-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17+,18+,19+,20+/m0/s1
PDB

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n/an/a 200n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089025
PNG
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCCNC1=O)C(O)=O
Show InChI InChI=1S/C24H34N4O6S2/c25-17(12-15-4-6-16(29)7-5-15)20(30)27-18-13-35-36-14-19(22(32)33)28-23(34)24(8-1-2-9-24)10-3-11-26-21(18)31/h4-7,17-19,29H,1-3,8-14,25H2,(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t17-,18-,19-/m0/s1
PDB

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n/an/a 480n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay

Bioorg Med Chem Lett 10: 1171-3 (2000)


BindingDB Entry DOI: 10.7270/Q2Q81C9V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%