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PubMed code 17041919

Compile data set for download or QSAR
Found 51 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/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16885
PNG
((3S)-3-{[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H49N7O8/c1-5-6-11-26(39-29(44)19-23-14-16-24(17-15-23)38-36(51)41-25-12-8-7-10-22(25)4)33(48)40-27(20-30(45)46)34(49)42-31(21(2)3)35(50)43-18-9-13-28(43)32(37)47/h7-8,10,12,14-17,21,26-28,31H,5-6,9,11,13,18-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16874
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpiperidin-1-yl...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-28(41-31(46)21-25-16-18-26(19-17-25)40-38(53)43-27-14-9-8-12-24(27)4)35(50)42-29(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-20-11-10-15-30(45)34(39)49/h8-9,12,14,16-19,23,28-30,33H,5-7,10-11,13,15,20-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,28-,29-,30-,33-/m0/s1
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n/an/a 1.40n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16868
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O8/c1-5-7-12-27(40-30(45)20-24-15-17-25(18-16-24)39-37(52)42-26-13-9-8-11-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-10-14-29(44)33(38)48/h8-9,11,13,15-18,22,27-29,32H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1
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n/an/a 1.40n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16892
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O8/c1-6-22(4)32(36(51)44-17-9-12-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-21(2)3)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-11-8-7-10-23(26)5/h7-8,10-11,13-16,21-22,27-29,32H,6,9,12,17-20H2,1-5H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16893
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)=C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H49N7O8/c1-6-22(4)32(36(51)44-17-9-12-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-21(2)3)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-11-8-7-10-23(26)5/h7-8,10-11,13-16,22,27-29,32H,2,6,9,12,17-20H2,1,3-5H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16888
PNG
((3S)-3-{[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C35H47N7O8/c1-4-6-11-26(38-29(43)19-22-14-16-23(17-15-22)37-35(50)41-25-12-8-7-10-21(25)3)32(47)40-27(20-30(44)45)33(48)39-24(5-2)34(49)42-18-9-13-28(42)31(36)46/h7-8,10,12,14-17,24,26-28H,4-6,9,11,13,18-20H2,1-3H3,(H2,36,46)(H,38,43)(H,39,48)(H,40,47)(H,44,45)(H2,37,41,50)/t24-,26-,27-,28-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16869
PNG
((3S)-3-{[(2S,3S)-1-[(2R)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O8/c1-5-7-12-27(40-30(45)20-24-15-17-25(18-16-24)39-37(52)42-26-13-9-8-11-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-10-14-29(44)33(38)48/h8-9,11,13,15-18,22,27-29,32H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29+,32-/m0/s1
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n/an/a 2.90n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16875
PNG
((3S)-3-{[(2S,3S)-1-[(2R)-2-carbamoylpiperidin-1-yl...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCCC[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-28(41-31(46)21-25-16-18-26(19-17-25)40-38(53)43-27-14-9-8-12-24(27)4)35(50)42-29(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-20-11-10-15-30(45)34(39)49/h8-9,12,14,16-19,23,28-30,33H,5-7,10-11,13,15,20-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,28-,29-,30+,33-/m0/s1
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n/an/a 3n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16882
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoyl-4-hydroxypyrr...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CC(O)C[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O9/c1-5-7-11-27(40-30(46)17-23-13-15-24(16-14-23)39-37(53)42-26-12-9-8-10-22(26)4)34(50)41-28(19-31(47)48)35(51)43-32(21(3)6-2)36(52)44-20-25(45)18-29(44)33(38)49/h8-10,12-16,21,25,27-29,32,45H,5-7,11,17-20H2,1-4H3,(H2,38,49)(H,40,46)(H,41,50)(H,43,51)(H,47,48)(H2,39,42,53)/t21?,25?,27-,28-,29-,32-/m0/s1
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n/an/a 3n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16894
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-6-23(4)33(37(52)45-19-9-12-30(45)34(39)49)44-36(51)29(21-32(47)48)42-35(50)28(18-13-22(2)3)41-31(46)20-25-14-16-26(17-15-25)40-38(53)43-27-11-8-7-10-24(27)5/h7-8,10-11,14-17,22-23,28-30,33H,6,9,12-13,18-21H2,1-5H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,28-,29-,30-,33-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16908
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-6-8-13-28(41-34(49)24(5)25-16-18-26(19-17-25)40-38(53)43-27-14-10-9-12-23(27)4)35(50)42-29(21-31(46)47)36(51)44-32(22(3)7-2)37(52)45-20-11-15-30(45)33(39)48/h9-10,12,14,16-19,22,24,28-30,32H,6-8,11,13,15,20-21H2,1-5H3,(H2,39,48)(H,41,49)(H,42,50)(H,44,51)(H,46,47)(H2,40,43,53)/t22?,24?,28-,29-,30-,32-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16870
PNG
((3S)-3-{[(2S,3S)-1-[(4R)-4-carbamoyl-1,3-thiazolid...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CSC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28-,31-/m0/s1
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n/an/a 3.10n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16872
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-(carbamoylmethyl)pyrrol...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1CC(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-29(41-32(47)20-25-15-17-26(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(22-33(48)49)36(51)44-34(23(3)6-2)37(52)45-19-10-12-27(45)21-31(39)46/h8-9,11,14-18,23,27,29-30,34H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,46)(H,41,47)(H,42,50)(H,44,51)(H,48,49)(H2,40,43,53)/t23?,27-,29-,30-,34-/m0/s1
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n/an/a 3.10n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16878
PNG
((3S)-3-{[(2S,3S)-1-[(3R)-3-carbamoyl-1,2,3,4-tetra...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C42H53N7O8/c1-5-7-15-32(45-35(50)21-27-17-19-30(20-18-27)44-42(57)47-31-16-11-8-12-26(31)4)39(54)46-33(23-36(51)52)40(55)48-37(25(3)6-2)41(56)49-24-29-14-10-9-13-28(29)22-34(49)38(43)53/h8-14,16-20,25,32-34,37H,5-7,15,21-24H2,1-4H3,(H2,43,53)(H,45,50)(H,46,54)(H,48,55)(H,51,52)(H2,44,47,57)/t25?,32-,33-,34+,37-/m0/s1
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n/an/a 3.20n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16871
PNG
((3S)-3-{[(2S,3S)-1-[(4S)-4-carbamoyl-1,3-thiazolid...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CSC[C@@H]1C(N)=O |r|
Show InChI InChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28+,31-/m0/s1
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n/an/a 3.20n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16881
PNG
((3S)-3-{[(1S,2S)-1-[(3-carbamoylphenyl)carbamoyl]-...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)Nc1cccc(c1)C(N)=O |r|
Show InChI InChI=1S/C39H49N7O8/c1-5-7-14-30(43-32(47)20-25-16-18-27(19-17-25)42-39(54)45-29-15-9-8-11-24(29)4)36(51)44-31(22-33(48)49)37(52)46-34(23(3)6-2)38(53)41-28-13-10-12-26(21-28)35(40)50/h8-13,15-19,21,23,30-31,34H,5-7,14,20,22H2,1-4H3,(H2,40,50)(H,41,53)(H,43,47)(H,44,51)(H,46,52)(H,48,49)(H2,42,45,54)/t23?,30-,31-,34-/m0/s1
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n/an/a 3.30n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16880
PNG
((3S)-3-{[(2S,3S)-1-(4-carbamoylpiperidin-1-yl)-3-m...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC(CC1)C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-5-7-11-29(41-31(46)21-25-13-15-27(16-14-25)40-38(53)43-28-12-9-8-10-24(28)4)35(50)42-30(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-17-26(18-20-45)34(39)49/h8-10,12-16,23,26,29-30,33H,5-7,11,17-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,29-,30-,33-/m0/s1
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n/an/a 3.30n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16891
PNG
((5S)-5-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C39H55N7O8/c1-5-7-13-29(42-32(47)23-26-18-20-27(21-19-26)41-39(54)44-28-14-9-8-12-25(28)4)36(51)43-30(15-10-17-33(48)49)37(52)45-34(24(3)6-2)38(53)46-22-11-16-31(46)35(40)50/h8-9,12,14,18-21,24,29-31,34H,5-7,10-11,13,15-17,22-23H2,1-4H3,(H2,40,50)(H,42,47)(H,43,51)(H,45,52)(H,48,49)(H2,41,44,54)/t24?,29-,30-,31-,34-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16884
PNG
((3S)-3-{[(1S,2S)-1-[(2-carbamoylcyclopentyl)carbam...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)NC1CCCC1C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-24-16-18-25(19-17-24)40-38(53)44-27-14-9-8-11-23(27)4)35(50)43-30(21-32(47)48)36(51)45-33(22(3)6-2)37(52)42-28-15-10-12-26(28)34(39)49/h8-9,11,14,16-19,22,26,28-30,33H,5-7,10,12-13,15,20-21H2,1-4H3,(H2,39,49)(H,41,46)(H,42,52)(H,43,50)(H,45,51)(H,47,48)(H2,40,44,53)/t22?,26?,28?,29-,30-,33-/m0/s1
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n/an/a 3.40n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16879
PNG
((3S)-3-{[(1S,2S)-1-{[(3R,8aS)-3-carbamoyl-5-oxo-he...)
Show SMILES [H][C@]12CCC(NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)[C@@H](C)CC)C(=O)N1[C@@H](CS2)C(N)=O |r|
Show InChI InChI=1S/C40H54N8O9S/c1-5-7-11-27(43-31(49)19-24-13-15-25(16-14-24)42-40(57)46-26-12-9-8-10-23(26)4)36(53)45-29(20-33(50)51)37(54)47-34(22(3)6-2)38(55)44-28-17-18-32-48(39(28)56)30(21-58-32)35(41)52/h8-10,12-16,22,27-30,32,34H,5-7,11,17-21H2,1-4H3,(H2,41,52)(H,43,49)(H,44,55)(H,45,53)(H,47,54)(H,50,51)(H2,42,46,57)/t22-,27-,28?,29-,30-,32-,34-/m0/s1
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n/an/a 3.40n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16890
PNG
((3R)-4-{[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)CC(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-5-7-12-29(42-31(46)20-25-15-17-26(18-16-25)41-38(53)43-28-13-9-8-11-24(28)4)36(51)40-27(22-33(48)49)21-32(47)44-34(23(3)6-2)37(52)45-19-10-14-30(45)35(39)50/h8-9,11,13,15-18,23,27,29-30,34H,5-7,10,12,14,19-22H2,1-4H3,(H2,39,50)(H,40,51)(H,42,46)(H,44,47)(H,48,49)(H2,41,43,53)/t23?,27-,29+,30+,34+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16873
PNG
((3S)-3-{[(2S,3S)-1-(3-carbamoylpiperidin-1-yl)-3-m...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-25-15-17-27(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(21-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-10-12-26(22-45)34(39)49/h8-9,11,14-18,23,26,29-30,33H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,26?,29-,30-,33-/m0/s1
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n/an/a 4n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16906
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)\C=C\c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C38H51N7O8/c1-5-7-12-28(41-31(46)20-17-25-15-18-26(19-16-25)40-38(53)43-27-13-9-8-11-24(27)4)35(50)42-29(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-21-10-14-30(45)34(39)49/h8-9,11,13,15-20,23,28-30,33H,5-7,10,12,14,21-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/b20-17+/t23?,28-,29-,30-,33-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16916
PNG
((3S)-3-[(2S)-2-[1-(4-{[(2-bromophenyl)carbamoyl]am...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Br)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H48BrN7O8/c1-4-6-11-26(40-29(45)19-22-14-16-23(17-15-22)39-36(52)42-25-12-8-7-10-24(25)37)33(49)41-27(20-30(46)47)34(50)43-31(21(3)5-2)35(51)44-18-9-13-28(44)32(38)48/h7-8,10,12,14-17,21,26-28,31H,4-6,9,11,13,18-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,26-,27-,28-,31-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16877
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-4-(benzyloxy)-2-carbamoyl...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CC(C[C@H]1C(N)=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C44H57N7O9/c1-5-7-16-34(47-37(52)22-29-18-20-31(21-19-29)46-44(59)49-33-17-12-11-13-28(33)4)41(56)48-35(24-38(53)54)42(57)50-39(27(3)6-2)43(58)51-25-32(23-36(51)40(45)55)60-26-30-14-9-8-10-15-30/h8-15,17-21,27,32,34-36,39H,5-7,16,22-26H2,1-4H3,(H2,45,55)(H,47,52)(H,48,56)(H,50,57)(H,53,54)(H2,46,49,59)/t27?,32?,34-,35-,36-,39-/m0/s1
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n/an/a 5.30n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16889
PNG
((3S)-3-({1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CC)CC(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H49N7O8/c1-4-6-11-27(40-30(44)19-23-14-16-25(17-15-23)39-36(51)42-26-12-8-7-10-22(26)3)34(49)41-28(21-32(46)47)35(50)38-24(5-2)20-31(45)43-18-9-13-29(43)33(37)48/h7-8,10,12,14-17,24,27-29H,4-6,9,11,13,18-21H2,1-3H3,(H2,37,48)(H,38,50)(H,40,44)(H,41,49)(H,46,47)(H2,39,42,51)/t24?,27-,28-,29-/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16896
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O8/c1-7-21(2)30(35(51)44-18-10-13-27(44)32(38)48)43-33(49)26(20-29(46)47)40-34(50)31(37(4,5)6)42-28(45)19-23-14-16-24(17-15-23)39-36(52)41-25-12-9-8-11-22(25)3/h8-9,11-12,14-17,21,26-27,30-31H,7,10,13,18-20H2,1-6H3,(H2,38,48)(H,40,50)(H,42,45)(H,43,49)(H,46,47)(H2,39,41,52)/t21?,26-,27-,30-,31+/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16915
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C38H53N7O8/c1-6-8-13-27(41-30(46)20-25-15-17-26(18-16-25)40-38(53)44-32-23(4)11-9-12-24(32)5)35(50)42-28(21-31(47)48)36(51)43-33(22(3)7-2)37(52)45-19-10-14-29(45)34(39)49/h9,11-12,15-18,22,27-29,33H,6-8,10,13-14,19-21H2,1-5H3,(H2,39,49)(H,41,46)(H,42,50)(H,43,51)(H,47,48)(H2,40,44,53)/t22?,27-,28-,29-,33-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16887
PNG
((3S)-3-[(1-{[(2S)-2-carbamoylpyrrolidin-1-yl]carbo...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC1(CC1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C35H45N7O8/c1-3-4-9-25(38-28(43)19-22-12-14-23(15-13-22)37-34(50)40-24-10-6-5-8-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(16-17-35)33(49)42-18-7-11-27(42)30(36)46/h5-6,8,10,12-15,25-27H,3-4,7,9,11,16-20H2,1-2H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16886
PNG
((3S)-3-({1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-met...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C35H47N7O8/c1-5-6-11-25(38-28(43)19-22-14-16-23(17-15-22)37-34(50)40-24-12-8-7-10-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(3,4)33(49)42-18-9-13-27(42)30(36)46/h7-8,10,12,14-17,25-27H,5-6,9,11,13,18-20H2,1-4H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16876
PNG
((3S)-3-{[(2S,3S)-1-[3-(carbamoylmethyl)-4-oxo-1-ph...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC2(CC1)N(CN(CC(N)=O)C2=O)c1ccccc1 |r|
Show InChI InChI=1S/C47H61N9O9/c1-5-7-16-36(50-39(58)26-32-18-20-33(21-19-32)49-46(65)52-35-17-12-11-13-31(35)4)42(61)51-37(27-40(59)60)43(62)53-41(30(3)6-2)44(63)54-24-22-47(23-25-54)45(64)55(28-38(48)57)29-56(47)34-14-9-8-10-15-34/h8-15,17-21,30,36-37,41H,5-7,16,22-29H2,1-4H3,(H2,48,57)(H,50,58)(H,51,61)(H,53,62)(H,59,60)(H2,49,52,65)/t30?,36-,37-,41-/m0/s1
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n/an/a 29n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16900
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCCC(=O)NC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C39H54N8O9/c1-5-7-14-31(48)41-22-29(43-32(49)20-25-15-17-26(18-16-25)42-39(56)45-27-12-9-8-11-24(27)4)37(54)44-28(21-33(50)51)36(53)46-34(23(3)6-2)38(55)47-19-10-13-30(47)35(40)52/h8-9,11-12,15-18,23,28-30,34H,5-7,10,13-14,19-22H2,1-4H3,(H2,40,52)(H,41,48)(H,43,49)(H,44,54)(H,46,53)(H,50,51)(H2,42,45,56)/t23?,28-,29-,30-,34-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16883
PNG
((3S)-3-{[(2S,3S)-1-[(2S,5R)-2-carbamoyl-5-phenylpy...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1[C@@H](CC[C@@H]1c1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C43H55N7O8/c1-5-7-16-32(46-36(51)24-28-18-20-30(21-19-28)45-43(58)48-31-17-12-11-13-27(31)4)40(55)47-33(25-37(52)53)41(56)49-38(26(3)6-2)42(57)50-34(22-23-35(50)39(44)54)29-14-9-8-10-15-29/h8-15,17-21,26,32-35,38H,5-7,16,22-25H2,1-4H3,(H2,44,54)(H,46,51)(H,47,55)(H,49,56)(H,52,53)(H2,45,48,58)/t26?,32-,33-,34+,35-,38-/m0/s1
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n/an/a 38n/an/an/an/a7.522



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16913
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H50N8O8/c1-5-7-12-26(42-36(52)39-24-17-15-23(16-18-24)38-35(51)41-25-13-9-8-11-22(25)4)32(48)40-27(20-29(45)46)33(49)43-30(21(3)6-2)34(50)44-19-10-14-28(44)31(37)47/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,47)(H,40,48)(H,43,49)(H,45,46)(H2,38,41,51)(H2,39,42,52)/t21?,26-,27-,28-,30-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16899
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CNC(=O)CC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C39H54N8O9/c1-6-23(4)34(38(55)47-17-9-12-30(47)35(40)52)46-36(53)28(20-33(50)51)44-37(54)29(21-41-31(48)18-22(2)3)43-32(49)19-25-13-15-26(16-14-25)42-39(56)45-27-11-8-7-10-24(27)5/h7-8,10-11,13-16,22-23,28-30,34H,6,9,12,17-21H2,1-5H3,(H2,40,52)(H,41,48)(H,43,49)(H,44,54)(H,46,53)(H,50,51)(H2,42,45,56)/t23?,28-,29-,30-,34-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16895
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1CC1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H49N7O8/c1-4-21(2)32(36(51)44-17-7-10-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-23-11-12-23)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-9-6-5-8-22(26)3/h5-6,8-9,13-16,21,23,27-29,32H,4,7,10-12,17-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,27-,28-,29-,32-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16905
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)CCCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C39H55N7O8/c1-5-7-14-29(42-32(47)17-10-13-26-18-20-27(21-19-26)41-39(54)44-28-15-9-8-12-25(28)4)36(51)43-30(23-33(48)49)37(52)45-34(24(3)6-2)38(53)46-22-11-16-31(46)35(40)50/h8-9,12,15,18-21,24,29-31,34H,5-7,10-11,13-14,16-17,22-23H2,1-4H3,(H2,40,50)(H,42,47)(H,43,51)(H,45,52)(H,48,49)(H2,41,44,54)/t24?,29-,30-,31-,34-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16898
PNG
((3S)-3-[(2S)-3-butanamido-2-[1-(4-{[(2-methylpheny...)
Show SMILES CCCC(=O)NC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C38H52N8O9/c1-5-10-30(47)40-21-28(42-31(48)19-24-14-16-25(17-15-24)41-38(55)44-26-12-8-7-11-23(26)4)36(53)43-27(20-32(49)50)35(52)45-33(22(3)6-2)37(54)46-18-9-13-29(46)34(39)51/h7-8,11-12,14-17,22,27-29,33H,5-6,9-10,13,18-21H2,1-4H3,(H2,39,51)(H,40,47)(H,42,48)(H,43,53)(H,45,52)(H,49,50)(H2,41,44,55)/t22?,27-,28-,29-,33-/m0/s1
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n/an/a 138n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16902
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O8/c1-5-7-15-27(40-30(45)20-24-13-10-14-25(19-24)39-37(52)42-26-16-9-8-12-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-18-11-17-29(44)33(38)48/h8-10,12-14,16,19,22,27-29,32H,5-7,11,15,17-18,20-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16901
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCCCCC(=O)NC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C41H58N8O9/c1-5-7-8-9-16-33(50)43-24-31(45-34(51)22-27-17-19-28(20-18-27)44-41(58)47-29-14-11-10-13-26(29)4)39(56)46-30(23-35(52)53)38(55)48-36(25(3)6-2)40(57)49-21-12-15-32(49)37(42)54/h10-11,13-14,17-20,25,30-32,36H,5-9,12,15-16,21-24H2,1-4H3,(H2,42,54)(H,43,50)(H,45,51)(H,46,56)(H,48,55)(H,52,53)(H2,44,47,58)/t25?,30-,31-,32-,36-/m0/s1
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n/an/a 312n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16910
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)c1ccc(o1)-c1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C40H51N7O9/c1-5-7-15-28(36(51)44-29(22-33(48)49)37(52)46-34(23(3)6-2)39(54)47-20-11-17-30(47)35(41)50)43-38(53)32-19-18-31(56-32)25-13-10-14-26(21-25)42-40(55)45-27-16-9-8-12-24(27)4/h8-10,12-14,16,18-19,21,23,28-30,34H,5-7,11,15,17,20,22H2,1-4H3,(H2,41,50)(H,43,53)(H,44,51)(H,46,52)(H,48,49)(H2,42,45,55)/t23?,28-,29-,30-,34-/m0/s1
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n/an/a 325n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16909
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)c1ccc(o1)-c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C40H51N7O9/c1-5-7-12-28(36(51)44-29(22-33(48)49)37(52)46-34(23(3)6-2)39(54)47-21-10-14-30(47)35(41)50)43-38(53)32-20-19-31(56-32)25-15-17-26(18-16-25)42-40(55)45-27-13-9-8-11-24(27)4/h8-9,11,13,15-20,23,28-30,34H,5-7,10,12,14,21-22H2,1-4H3,(H2,41,50)(H,43,53)(H,44,51)(H,46,52)(H,48,49)(H2,42,45,55)/t23?,28-,29-,30-,34-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16897
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC(CCC)(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C39H55N7O8/c1-6-19-39(20-7-2,45-31(47)22-26-15-17-27(18-16-26)41-38(54)43-28-13-10-9-12-25(28)5)37(53)42-29(23-32(48)49)35(51)44-33(24(4)8-3)36(52)46-21-11-14-30(46)34(40)50/h9-10,12-13,15-18,24,29-30,33H,6-8,11,14,19-23H2,1-5H3,(H2,40,50)(H,42,53)(H,44,51)(H,45,47)(H,48,49)(H2,41,43,54)/t24?,29-,30-,33-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16904
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)COc1ccccc1NC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O9/c1-5-7-14-26(39-30(45)21-53-29-18-11-10-16-25(29)42-37(52)41-24-15-9-8-13-23(24)4)34(49)40-27(20-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-12-17-28(44)33(38)48/h8-11,13,15-16,18,22,26-28,32H,5-7,12,14,17,19-21H2,1-4H3,(H2,38,48)(H,39,45)(H,40,49)(H,43,50)(H,46,47)(H2,41,42,52)/t22?,26-,27-,28-,32-/m0/s1
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n/an/a 463n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16918
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C42H53N7O9/c1-4-6-15-31(39(54)46-32(25-36(51)52)40(55)48-37(26(3)5-2)41(56)49-23-12-17-33(49)38(43)53)45-35(50)24-27-19-21-28(22-20-27)44-42(57)47-30-16-10-11-18-34(30)58-29-13-8-7-9-14-29/h7-11,13-14,16,18-22,26,31-33,37H,4-6,12,15,17,23-25H2,1-3H3,(H2,43,53)(H,45,50)(H,46,54)(H,48,55)(H,51,52)(H2,44,47,57)/t26?,31-,32-,33-,37-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16917
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C(C)C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C39H55N7O8/c1-6-8-13-29(42-32(47)21-25-16-18-26(19-17-25)41-39(54)44-28-14-10-9-12-27(28)23(3)4)36(51)43-30(22-33(48)49)37(52)45-34(24(5)7-2)38(53)46-20-11-15-31(46)35(40)50/h9-10,12,14,16-19,23-24,29-31,34H,6-8,11,13,15,20-22H2,1-5H3,(H2,40,50)(H,42,47)(H,43,51)(H,45,52)(H,48,49)(H2,41,44,54)/t24?,29-,30-,31-,34-/m0/s1
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n/an/a 531n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16912
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Oc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H49N7O9/c1-5-7-12-26(41-36(51)52-24-17-15-23(16-18-24)38-35(50)40-25-13-9-8-11-22(25)4)32(47)39-27(20-29(44)45)33(48)42-30(21(3)6-2)34(49)43-19-10-14-28(43)31(37)46/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,46)(H,39,47)(H,41,51)(H,42,48)(H,44,45)(H2,38,40,50)/t21?,26-,27-,28-,30-/m0/s1
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n/an/a 2.29E+3n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16903
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Cc1ccccc1NC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O8/c1-5-7-15-27(39-30(45)20-24-14-9-11-17-26(24)42-37(52)41-25-16-10-8-13-23(25)4)34(49)40-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-12-18-29(44)33(38)48/h8-11,13-14,16-17,22,27-29,32H,5-7,12,15,18-21H2,1-4H3,(H2,38,48)(H,39,45)(H,40,49)(H,43,50)(H,46,47)(H2,41,42,52)/t22?,27-,28-,29-,32-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16907
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H49N7O8/c1-5-7-12-26(39-32(47)23-15-17-24(18-16-23)38-36(51)41-25-13-9-8-11-22(25)4)33(48)40-27(20-29(44)45)34(49)42-30(21(3)6-2)35(50)43-19-10-14-28(43)31(37)46/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,46)(H,39,47)(H,40,48)(H,42,49)(H,44,45)(H2,38,41,51)/t21?,26-,27-,28-,30-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16914
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)Nc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C36H50N8O8/c1-5-7-15-26(42-36(52)39-24-14-10-13-23(19-24)38-35(51)41-25-16-9-8-12-22(25)4)32(48)40-27(20-29(45)46)33(49)43-30(21(3)6-2)34(50)44-18-11-17-28(44)31(37)47/h8-10,12-14,16,19,21,26-28,30H,5-7,11,15,17-18,20H2,1-4H3,(H2,37,47)(H,40,48)(H,43,49)(H,45,46)(H2,38,41,51)(H2,39,42,52)/t21?,26-,27-,28-,30-/m0/s1
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n/an/a 3.08E+3n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM16911
PNG
((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Show SMILES CCCC[C@H](NC(=O)OCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C37H51N7O9/c1-5-7-12-27(42-37(52)53-21-24-15-17-25(18-16-24)39-36(51)41-26-13-9-8-11-23(26)4)33(48)40-28(20-30(45)46)34(49)43-31(22(3)6-2)35(50)44-19-10-14-29(44)32(38)47/h8-9,11,13,15-18,22,27-29,31H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,47)(H,40,48)(H,42,52)(H,43,49)(H,45,46)(H2,39,41,51)/t22?,27-,28-,29-,31-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of California Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...

Biopolymers 84: 595-604 (2006)


Article DOI: 10.1002/bip.20588
BindingDB Entry DOI: 10.7270/Q2PR7T74
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%