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Compile Data Set for Download or QSAR

Found 245 hits with Last Name = 'jackson' and Initial = 'dy'   
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/beta-1


(Homo sapiens (Human))
BDBM50060228
PNG
((5S,8R,13R,15aS)-8-{[(2R,3S)-1-Acetyl-3-(4-hydroxy...)
Show SMILES CC(=O)N1CC[C@H]([C@@H]1C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O9S2/c1-14(34)31-10-8-17(15-4-6-16(35)7-5-15)22(31)25(38)29-19-12-42-43-13-20(27(40)41)30-24(37)21-3-2-9-32(21)26(39)18(11-33)28-23(19)36/h4-7,17-22,33,35H,2-3,8-13H2,1H3,(H,28,36)(H,29,38)(H,30,37)(H,40,41)/t17-,18-,19-,20-,21-,22+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060185
PNG
((6S,9R,14R,16aS)-9-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCCN2C1=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H35N5O8S2/c1-14-25(37)31-10-4-3-5-21(31)24(36)30-20(26(38)39)13-41-40-12-19(23(35)27-14)29-22(34)18(28-15(2)32)11-16-6-8-17(33)9-7-16/h6-9,14,18-21,33H,3-5,10-13H2,1-2H3,(H,27,35)(H,28,32)(H,29,34)(H,30,36)(H,38,39)/t14-,18-,19-,20-,21-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119092
PNG
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)
Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=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 2n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060226
PNG
((5S,8R,13R,15aS)-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](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C25H33N5O9S2/c1-13(32)26-16(9-14-4-6-15(33)7-5-14)21(34)28-18-11-40-41-12-19(25(38)39)29-23(36)20-3-2-8-30(20)24(37)17(10-31)27-22(18)35/h4-7,16-20,31,33H,2-3,8-12H2,1H3,(H,26,32)(H,27,35)(H,28,34)(H,29,36)(H,38,39)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060183
PNG
((5S,8R,13R,15aS)-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](Cc2ccc(O)cc2)NC1=O)C(O)=O
Show InChI InChI=1S/C31H37N5O9S2/c1-17(37)32-22(13-18-4-8-20(38)9-5-18)27(40)34-24-15-46-47-16-25(31(44)45)35-29(42)26-3-2-12-36(26)30(43)23(33-28(24)41)14-19-6-10-21(39)11-7-19/h4-11,22-26,38-39H,2-3,12-16H2,1H3,(H,32,37)(H,33,41)(H,34,40)(H,35,42)(H,44,45)/t22-,23-,24-,25-,26-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=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 3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060230
PNG
((5S,8R,13R,15aS)-8-{[(2R,3R)-1-Acetyl-3-(4-hydroxy...)
Show SMILES CC(=O)N1CC[C@@H]([C@@H]1C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O9S2/c1-14(34)31-10-8-17(15-4-6-16(35)7-5-15)22(31)25(38)29-19-12-42-43-13-20(27(40)41)30-24(37)21-3-2-9-32(21)26(39)18(11-33)28-23(19)36/h4-7,17-22,33,35H,2-3,8-13H2,1H3,(H,28,36)(H,29,38)(H,30,37)(H,40,41)/t17-,18+,19+,20+,21+,22-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060233
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C25H33N5O8S2/c1-13-24(36)30-9-3-4-20(30)23(35)29-19(25(37)38)12-40-39-11-18(22(34)26-13)28-21(33)17(27-14(2)31)10-15-5-7-16(32)8-6-15/h5-8,13,17-20,32H,3-4,9-12H2,1-2H3,(H,26,34)(H,27,31)(H,28,33)(H,29,35)(H,37,38)/t13-,17-,18-,19-,20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060168
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES 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/C24H31N5O9S2/c25-14(8-12-3-5-13(30)6-4-12)20(33)27-16-10-39-40-11-17(24(37)38)28-22(35)18-2-1-7-29(18)23(36)15(9-19(31)32)26-21(16)34/h3-6,14-18,30H,1-2,7-11,25H2,(H,26,34)(H,27,33)(H,28,35)(H,31,32)(H,37,38)/t14-,15-,16-,17-,18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060179
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-3-iod...)
Show SMILES N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C23H30IN5O8S2/c24-12-6-11(3-4-18(12)31)7-13(25)19(32)27-15-9-38-39-10-16(23(36)37)28-21(34)17-2-1-5-29(17)22(35)14(8-30)26-20(15)33/h3-4,6,13-17,30-31H,1-2,5,7-10,25H2,(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50422231
PNG
(CHEMBL1790844)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H35N5O9S2/c1-13(32)21-25(38)31-9-3-4-20(31)24(37)29-19(26(39)40)12-42-41-11-18(23(36)30-21)28-22(35)17(27-14(2)33)10-15-5-7-16(34)8-6-15/h5-8,13,17-21,32,34H,3-4,9-12H2,1-2H3,(H,27,33)(H,28,35)(H,29,37)(H,30,36)(H,39,40)/t13-,17+,18+,19+,20+,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060203
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C23H31N5O7S2/c1-12-22(33)28-8-2-3-18(28)21(32)27-17(23(34)35)11-37-36-10-16(20(31)25-12)26-19(30)15(24)9-13-4-6-14(29)7-5-13/h4-7,12,15-18,29H,2-3,8-11,24H2,1H3,(H,25,31)(H,26,30)(H,27,32)(H,34,35)/t12-,15-,16-,17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060173
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C23H31N5O8S2/c1-11-22(34)28-8-14(30)7-18(28)21(33)27-17(23(35)36)10-38-37-9-16(20(32)25-11)26-19(31)15(24)6-12-2-4-13(29)5-3-12/h2-5,11,14-18,29-30H,6-10,24H2,1H3,(H,25,32)(H,26,31)(H,27,33)(H,35,36)/t11-,14+,15-,16-,17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060196
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(3-chloro-4-hydr...)
Show SMILES N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C23H30ClN5O8S2/c24-12-6-11(3-4-18(12)31)7-13(25)19(32)27-15-9-38-39-10-16(23(36)37)28-21(34)17-2-1-5-29(17)22(35)14(8-30)26-20(15)33/h3-4,6,13-17,30-31H,1-2,5,7-10,25H2,(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060228
PNG
((5S,8R,13R,15aS)-8-{[(2R,3S)-1-Acetyl-3-(4-hydroxy...)
Show SMILES CC(=O)N1CC[C@H]([C@@H]1C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O9S2/c1-14(34)31-10-8-17(15-4-6-16(35)7-5-15)22(31)25(38)29-19-12-42-43-13-20(27(40)41)30-24(37)21-3-2-9-32(21)26(39)18(11-33)28-23(19)36/h4-7,17-22,33,35H,2-3,8-13H2,1H3,(H,28,36)(H,29,38)(H,30,37)(H,40,41)/t17-,18-,19-,20-,21-,22+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled alpha4-beta1 positive Ramos cells binding to immobilized VCAM-1.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060202
PNG
((4R,9R)-4-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)c2cccc(NC1=O)c2)C(O)=O
Show InChI InChI=1S/C22H24N4O6S2/c23-16(8-12-4-6-15(27)7-5-12)20(29)25-17-10-33-34-11-18(22(31)32)26-19(28)13-2-1-3-14(9-13)24-21(17)30/h1-7,9,16-18,27H,8,10-11,23H2,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta1 binding to VCAM-1 in ELISA.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060193
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(3-fluoro-4-hydr...)
Show SMILES N[C@@H](Cc1ccc(O)c(F)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)C(O)=O
Show InChI InChI=1S/C23H30FN5O8S2/c24-12-6-11(3-4-18(12)31)7-13(25)19(32)27-15-9-38-39-10-16(23(36)37)28-21(34)17-2-1-5-29(17)22(35)14(8-30)26-20(15)33/h3-4,6,13-17,30-31H,1-2,5,7-10,25H2,(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50116502
PNG
(CHEMBL407428 | [22-Amino-4-carbamoyl-19-(4-hydroxy...)
Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@@H](NC1=O)C(N)=O)[C@@H](C)O
Show InChI InChI=1S/C32H48N8O12S2/c1-14(2)8-19-28(48)39-23(26(34)46)13-54-53-12-18(33)27(47)35-20(9-16-4-6-17(43)7-5-16)29(49)38-22(11-41)31(51)36-21(10-24(44)45)30(50)40-25(15(3)42)32(52)37-19/h4-7,14-15,18-23,25,41-43H,8-13,33H2,1-3H3,(H2,34,46)(H,35,47)(H,36,51)(H,37,52)(H,38,49)(H,39,48)(H,40,50)(H,44,45)/t15-,18-,19-,20-,21-,22+,23-,25+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration affording 50% inhibition of alpha4-beta1 integrin binding to VCAM-1, using ELISA assay.


J Med Chem 45: 3451-7 (2002)


BindingDB Entry DOI: 10.7270/Q2JM2BB5
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119089
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-dimethylcarbamo...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C19H19ClN2O5/c1-22(2)19(26)27-13-9-7-12(8-10-13)11-16(18(24)25)21-17(23)14-5-3-4-6-15(14)20/h3-10,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50108219
PNG
((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=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 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119096
PNG
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(4-methyl-pipe...)
Show SMILES CN1CCN(Cc2ccccc2-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(O)=O)cc2)CC1
Show InChI InChI=1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119093
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(2'-dimethylaminom...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119092
PNG
(4-Methyl-piperazine-1-carboxylic acid 4-[(S)-2-car...)
Show SMILES CN1CCN(CC1)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H24ClN3O5/c1-25-10-12-26(13-11-25)22(30)31-16-8-6-15(7-9-16)14-19(21(28)29)24-20(27)17-4-2-3-5-18(17)23/h2-9,19H,10-14H2,1H3,(H,24,27)(H,28,29)/t19-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060219
PNG
((5S,8R,13R,15aS)-5-Hydroxymethyl-8-[3-(4-hydroxy-p...)
Show SMILES OC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)C(Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C29H34N4O8S2/c34-14-21-28(39)33-12-4-7-24(33)27(38)32-23(29(40)41)16-43-42-15-22(26(37)30-21)31-25(36)20(18-5-2-1-3-6-18)13-17-8-10-19(35)11-9-17/h1-3,5-6,8-11,20-24,34-35H,4,7,12-16H2,(H,30,37)(H,31,36)(H,32,38)(H,40,41)/t20?,21-,22-,23-,24-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119093
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(2'-dimethylaminom...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C25H25ClN2O3/c1-28(2)16-19-7-3-4-8-20(19)18-13-11-17(12-14-18)15-23(25(30)31)27-24(29)21-9-5-6-10-22(21)26/h3-14,23H,15-16H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119083
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-phenethylcarbam...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCCc2ccccc2)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/t22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060185
PNG
((6S,9R,14R,16aS)-9-[(S)-2-Acetylamino-3-(4-hydroxy...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCCN2C1=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
Show InChI InChI=1S/C26H35N5O8S2/c1-14-25(37)31-10-4-3-5-21(31)24(36)30-20(26(38)39)13-41-40-12-19(23(35)27-14)29-22(34)18(28-15(2)32)11-16-6-8-17(33)9-7-16/h6-9,14,18-21,33H,3-5,10-13H2,1-2H3,(H,27,35)(H,28,32)(H,29,34)(H,30,36)(H,38,39)/t14-,18-,19-,20-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled alpha4-beta1 positive Ramos cells binding to immobilized VCAM-1.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060181
PNG
((1S,4R,9R,12S)-9-[(S)-2-Amino-3-(4-hydroxy-phenyl)...)
Show SMILES C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CC3CCCCC3N2C1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C27H37N5O7S2/c1-14-26(37)32-21-5-3-2-4-16(21)11-22(32)25(36)31-20(27(38)39)13-41-40-12-19(24(35)29-14)30-23(34)18(28)10-15-6-8-17(33)9-7-15/h6-9,14,16,18-22,33H,2-5,10-13,28H2,1H3,(H,29,35)(H,30,34)(H,31,36)(H,38,39)/t14-,16?,18-,19-,20-,21?,22-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119085
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyl...)
Show SMILES CCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C20H21ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119089
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-dimethylcarbamo...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C19H19ClN2O5/c1-22(2)19(26)27-13-9-7-12(8-10-13)11-16(18(24)25)21-17(23)14-5-3-4-6-15(14)20/h3-10,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060175
PNG
((4R,7S,10S,13R)-13-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C24H35N5O7S2/c1-4-12(2)19-23(34)28-18(24(35)36)11-38-37-10-17(22(33)26-13(3)20(31)29-19)27-21(32)16(25)9-14-5-7-15(30)8-6-14/h5-8,12-13,16-19,30H,4,9-11,25H2,1-3H3,(H,26,33)(H,27,32)(H,28,34)(H,29,31)(H,35,36)/t12-,13+,16+,17+,18+,19+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119087
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(2'-{[2-(4-hydroxy...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1CNCCc1ccc(O)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C31H29ClN2O4/c32-28-8-4-3-7-27(28)30(36)34-29(31(37)38)19-22-9-13-23(14-10-22)26-6-2-1-5-24(26)20-33-18-17-21-11-15-25(35)16-12-21/h1-16,29,33,35H,17-20H2,(H,34,36)(H,37,38)/t29-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119087
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(2'-{[2-(4-hydroxy...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1CNCCc1ccc(O)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C31H29ClN2O4/c32-28-8-4-3-7-27(28)30(36)34-29(31(37)38)19-22-9-13-23(14-10-22)26-6-2-1-5-24(26)20-33-18-17-21-11-15-25(35)16-12-21/h1-16,29,33,35H,17-20H2,(H,34,36)(H,37,38)/t29-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119096
PNG
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(4-methyl-pipe...)
Show SMILES CN1CCN(Cc2ccccc2-c2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(O)=O)cc2)CC1
Show InChI InChI=1S/C28H30ClN3O3/c1-31-14-16-32(17-15-31)19-22-6-2-3-7-23(22)21-12-10-20(11-13-21)18-26(28(34)35)30-27(33)24-8-4-5-9-25(24)29/h2-13,26H,14-19H2,1H3,(H,30,33)(H,34,35)/t26-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50116474
PNG
(4-(2-{[22-Amino-13-carboxymethyl-19-(3-guanidino-p...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(N)=O)[C@@H](C)O
Show InChI InChI=1S/C36H61N13O15S2/c1-15(2)9-20-32(61)48-23(30(59)42-11-24(52)43-18(28(38)57)6-7-25(53)54)14-66-65-13-17(37)29(58)44-19(5-4-8-41-36(39)40)31(60)47-22(12-50)34(63)45-21(10-26(55)56)33(62)49-27(16(3)51)35(64)46-20/h15-23,27,50-51H,4-14,37H2,1-3H3,(H2,38,57)(H,42,59)(H,43,52)(H,44,58)(H,45,63)(H,46,64)(H,47,60)(H,48,61)(H,49,62)(H,53,54)(H,55,56)(H4,39,40,41)/t16-,17+,18+,19+,20+,21+,22-,23+,27-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Ability to block the alpha4-beta7 integrin-MAdCAM-1 binding interaction using a protein ELISA format


J Med Chem 45: 3451-7 (2002)


BindingDB Entry DOI: 10.7270/Q2JM2BB5
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060213
PNG
((3R,8R)-3-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2CCN(CC2)C1=O)C(O)=O |wU:13.13,18.32,1.0,(9.66,-13.97,;10.98,-13.2,;10.98,-11.66,;12.06,-10.57,;11.65,-9.09,;12.72,-8,;14.19,-8.38,;15.28,-7.28,;14.61,-9.86,;13.54,-10.95,;12.32,-13.97,;12.32,-15.51,;13.65,-13.2,;14.99,-13.97,;16.2,-12.94,;17.55,-13.71,;19.47,-13.71,;20.63,-12.75,;22.02,-13.97,;21.95,-15.51,;20.73,-17.05,;21.01,-18.56,;19.39,-16.28,;18.62,-17.61,;17.08,-17.59,;16.31,-16.28,;17.1,-14.93,;18.62,-14.95,;14.99,-15.51,;13.65,-16.28,;23.4,-13.26,;24.68,-14.12,;23.49,-11.72,)|
Show InChI InChI=1S/C21H28N4O6S2/c22-15(9-12-1-3-14(26)4-2-12)19(28)23-16-10-32-33-11-17(21(30)31)24-18(27)13-5-7-25(8-6-13)20(16)29/h1-4,13,15-17,26H,5-11,22H2,(H,23,28)(H,24,27)(H,30,31)/t15-,16-,17-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060227
PNG
((4R,7S,10S,13R)-13-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C24H35N5O7S2/c1-12(2)8-17-22(33)29-19(24(35)36)11-38-37-10-18(23(34)26-13(3)20(31)27-17)28-21(32)16(25)9-14-4-6-15(30)7-5-14/h4-7,12-13,16-19,30H,8-11,25H2,1-3H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t13-,16-,17-,18-,19-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119097
PNG
((S)-3-(4-Allylcarbamoyloxy-phenyl)-2-(2-chloro-ben...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCC=C)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060236
PNG
((4R,12R)-12-[(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)CCCNC1=O)C(O)=O
Show InChI InChI=1S/C19H26N4O6S2/c20-13(8-11-3-5-12(24)6-4-11)17(26)23-14-9-30-31-10-15(19(28)29)22-16(25)2-1-7-21-18(14)27/h3-6,13-15,24H,1-2,7-10,20H2,(H,21,27)(H,22,25)(H,23,26)(H,28,29)/t13-,14-,15-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060211
PNG
(8-(2-{2-[2-(2-Amino-3-phenyl-propionylamino)-3-mer...)
Show SMILES C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)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/C36H53N11O11S3/c1-18(41-31(53)23(15-59)44-29(51)20(37)13-19-7-3-2-4-8-19)28(50)42-21(9-5-11-40-36(38)39)30(52)45-24-16-60-61-17-25(35(57)58)46-33(55)26-10-6-12-47(26)34(56)22(14-27(48)49)43-32(24)54/h2-4,7-8,18,20-26,59H,5-6,9-17,37H2,1H3,(H,41,53)(H,42,50)(H,43,54)(H,44,51)(H,45,52)(H,46,55)(H,48,49)(H,57,58)(H4,38,39,40)/t18-,20-,21-,22-,23-,24-,25-,26-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119085
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyl...)
Show SMILES CCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C20H21ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060239
PNG
((5S,8R,13R,15aS)-8-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES [H][C@@]12C[C@H](CN1C(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)Oc1ccccc1
Show InChI InChI=1S/C29H35N5O8S2/c1-16-28(39)34-13-20(42-19-5-3-2-4-6-19)12-24(34)27(38)33-23(29(40)41)15-44-43-14-22(26(37)31-16)32-25(36)21(30)11-17-7-9-18(35)10-8-17/h2-10,16,20-24,35H,11-15,30H2,1H3,(H,31,37)(H,32,36)(H,33,38)(H,40,41)/t16-,20+,21-,22-,23-,24-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060197
PNG
((5S,8R,13R,15aS)-8-{(S)-2-[(S)-2-Amino-3-(4-hydrox...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C30H44N10O9S2/c31-17(11-15-5-7-16(41)8-6-15)24(43)36-18(3-1-9-35-30(33)34)25(44)38-20-13-50-51-14-21(29(48)49)39-27(46)22-4-2-10-40(22)28(47)19(12-23(32)42)37-26(20)45/h5-8,17-22,41H,1-4,9-14,31H2,(H2,32,42)(H,36,43)(H,37,45)(H,38,44)(H,39,46)(H,48,49)(H4,33,34,35)/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060172
PNG
((4R,11R)-11-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC1CNC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C19H26N4O6S2/c1-10-7-21-18(27)14(8-30-31-9-15(19(28)29)23-16(10)25)22-17(26)13(20)6-11-2-4-12(24)5-3-11/h2-5,10,13-15,24H,6-9,20H2,1H3,(H,21,27)(H,22,26)(H,23,25)(H,28,29)/t10?,13-,14-,15-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50119088
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(3'-{[2-(4-hydroxy...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1cccc(CNCCc2ccc(O)cc2)c1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C31H29ClN2O4/c32-28-7-2-1-6-27(28)30(36)34-29(31(37)38)19-22-8-12-24(13-9-22)25-5-3-4-23(18-25)20-33-17-16-21-10-14-26(35)15-11-21/h1-15,18,29,33,35H,16-17,19-20H2,(H,34,36)(H,37,38)/t29-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119090
PNG
((S)-2-(2-Chloro-benzoylamino)-3-[2'-(phenethylamin...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1CNCCc1ccccc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C31H29ClN2O3/c32-28-13-7-6-12-27(28)30(35)34-29(31(36)37)20-23-14-16-24(17-15-23)26-11-5-4-10-25(26)21-33-19-18-22-8-2-1-3-9-22/h1-17,29,33H,18-21H2,(H,34,35)(H,36,37)/t29-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))
BDBM50119095
PNG
((S)-2-(2-Chloro-benzoylamino)-3-{2'-[(3-methyl-but...)
Show SMILES CC(C)CCNCc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C28H31ClN2O3/c1-19(2)15-16-30-18-22-7-3-4-8-23(22)21-13-11-20(12-14-21)17-26(28(33)34)31-27(32)24-9-5-6-10-25(24)29/h3-14,19,26,30H,15-18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50060209
PNG
((5S,8R,13R,15aS)-8-{(S)-2-[(S)-2-Amino-3-(4-hydrox...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C31H46N10O9S2/c32-18(13-16-5-7-17(42)8-6-16)25(44)37-19(3-1-11-36-31(34)35)26(45)39-21-14-51-52-15-22(30(49)50)40-28(47)23-4-2-12-41(23)29(48)20(38-27(21)46)9-10-24(33)43/h5-8,18-23,42H,1-4,9-15,32H2,(H2,33,43)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,49,50)(H4,34,35,36)/t18-,19-,20-,21-,22-,23-/m0/s1
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Article
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n/an/a 50n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50116479
PNG
(CHEMBL331024 | [22-Amino-19-benzyl-4-carbamoyl-10-...)
Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](NC1=O)C(N)=O)[C@@H](C)O
Show InChI InChI=1S/C32H48N8O11S2/c1-15(2)9-19-28(47)39-23(26(34)45)14-53-52-13-18(33)27(46)35-20(10-17-7-5-4-6-8-17)29(48)38-22(12-41)31(50)36-21(11-24(43)44)30(49)40-25(16(3)42)32(51)37-19/h4-8,15-16,18-23,25,41-42H,9-14,33H2,1-3H3,(H2,34,45)(H,35,46)(H,36,50)(H,37,51)(H,38,48)(H,39,47)(H,40,49)(H,43,44)/t16-,18-,19-,20-,21-,22+,23-,25+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration affording 50% inhibition of alpha4-beta1 integrin binding to VCAM-1, using ELISA assay.


J Med Chem 45: 3451-7 (2002)


BindingDB Entry DOI: 10.7270/Q2JM2BB5
More data for this
Ligand-Target Pair
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