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PubMed code 19072684

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4


(Homo sapiens (Human))		BDBM19077
PNG
((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC2(CCCCC2)C(N)=O)cc1 |r|
Show InChI InChI=1S/C43H54N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H,54,55)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1
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n/an/a 0.0370n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265512
PNG
((R)-5-(R)-[2-(2-[4-(Benzothiazol-2-ylamino)-phenyl...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3s2)cc1 |r|
Show InChI InChI=1S/C42H50N8O7S/c43-40(57)42(22-5-1-6-23-42)50-39(56)33(13-8-15-37(53)54)48-38(55)32(12-4-7-25-45-35(51)21-18-29-10-9-24-44-27-29)47-36(52)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-14-34(31)58-41/h2-3,9-11,14,16-21,24,27,32-33H,1,4-8,12-13,15,22-23,25-26H2,(H2,43,57)(H,45,51)(H,46,49)(H,47,52)(H,48,55)(H,50,56)(H,53,54)/b21-18+/t32-,33-/m1/s1
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n/an/a 0.0530n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM19081
PNG
((5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1 |r|
Show InChI InChI=1S/C42H51N9O7/c43-40(58)42(22-5-1-6-23-42)51-39(57)34(14-8-15-37(54)55)48-38(56)33(13-4-7-25-45-35(52)21-18-29-10-9-24-44-27-29)47-36(53)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-12-32(31)50-41/h2-3,9-12,16-21,24,27,33-34H,1,4-8,13-15,22-23,25-26H2,(H2,43,58)(H,45,52)(H,47,53)(H,48,56)(H,51,57)(H,54,55)(H2,46,49,50)/b21-18+/t33-,34-/m0/s1
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n/an/a 0.305n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265514
PNG
((R)-5-((R)-2-(2-(4-(benzo[d]oxazol-2-ylamino)pheny...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3o2)cc1 |r|
Show InChI InChI=1S/C42H50N8O8/c43-40(57)42(22-5-1-6-23-42)50-39(56)33(13-8-15-37(53)54)48-38(55)32(12-4-7-25-45-35(51)21-18-29-10-9-24-44-27-29)47-36(52)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-14-34(31)58-41/h2-3,9-11,14,16-21,24,27,32-33H,1,4-8,12-13,15,22-23,25-26H2,(H2,43,57)(H,45,51)(H,46,49)(H,47,52)(H,48,55)(H,50,56)(H,53,54)/b21-18+/t32-,33-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265513
PNG
((R)-6-(1-carbamoylcyclohexylamino)-5-((R)-2-(2-(4-...)
Show SMILES Cc1cccc2oc(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)\C=C\c4cccnc4)C(=O)N[C@H](CCCC(O)=O)C(=O)NC4(CCCCC4)C(N)=O)cc3)nc12 |r|
Show InChI InChI=1S/C43H52N8O8/c1-28-10-7-14-34-38(28)50-42(59-34)47-31-19-16-29(17-20-31)26-36(53)48-32(12-3-6-25-46-35(52)21-18-30-11-9-24-45-27-30)39(56)49-33(13-8-15-37(54)55)40(57)51-43(41(44)58)22-4-2-5-23-43/h7,9-11,14,16-21,24,27,32-33H,2-6,8,12-13,15,22-23,25-26H2,1H3,(H2,44,58)(H,46,52)(H,47,50)(H,48,53)(H,49,56)(H,51,57)(H,54,55)/b21-18+/t32-,33-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265509
PNG
((R)-5-((R)-2-(3-(5-bromo-1H-benzo[d]imidazol-2-yla...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)C=Cc1cccnc1)NC(=O)c1cccc(Nc2nc3ccc(Br)cc3[nH]2)c1 |r,w:31.32|
Show InChI InChI=1S/C41H48BrN9O7/c42-28-16-17-30-33(24-28)50-40(49-30)46-29-11-6-10-27(23-29)36(55)47-31(12-2-5-22-45-34(52)18-15-26-9-8-21-44-25-26)37(56)48-32(13-7-14-35(53)54)38(57)51-41(39(43)58)19-3-1-4-20-41/h6,8-11,15-18,21,23-25,31-32H,1-5,7,12-14,19-20,22H2,(H2,43,58)(H,45,52)(H,47,55)(H,48,56)(H,51,57)(H,53,54)(H2,46,49,50)/t31-,32-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265517
PNG
((R)-5-((R)-2-(4-(benzo[d]thiazol-2-ylamino)benzami...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)c1ccc(Nc2nc3ccccc3s2)cc1 |r|
Show InChI InChI=1S/C41H48N8O7S/c42-39(56)41(22-5-1-6-23-41)49-38(55)32(13-8-15-35(51)52)47-37(54)31(12-4-7-25-44-34(50)21-16-27-10-9-24-43-26-27)46-36(53)28-17-19-29(20-18-28)45-40-48-30-11-2-3-14-33(30)57-40/h2-3,9-11,14,16-21,24,26,31-32H,1,4-8,12-13,15,22-23,25H2,(H2,42,56)(H,44,50)(H,45,48)(H,46,53)(H,47,54)(H,49,55)(H,51,52)/b21-16+/t31-,32-/m1/s1
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n/an/a 347n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265510
PNG
((R)-5-((R)-2-(3-(4-(5-bromo-1H-benzo[d]imidazol-2-...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)C=Cc1cccnc1)NC(=O)CCc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1 |r,w:31.32|
Show InChI InChI=1S/C43H52BrN9O7/c44-30-16-19-32-35(26-30)52-42(51-32)48-31-17-12-28(13-18-31)14-21-37(55)49-33(9-2-5-25-47-36(54)20-15-29-8-7-24-46-27-29)39(58)50-34(10-6-11-38(56)57)40(59)53-43(41(45)60)22-3-1-4-23-43/h7-8,12-13,15-20,24,26-27,33-34H,1-6,9-11,14,21-23,25H2,(H2,45,60)(H,47,54)(H,49,55)(H,50,58)(H,53,59)(H,56,57)(H2,48,51,52)/t33-,34-/m1/s1
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n/an/a 379n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265511
PNG
((R)-6-(1-carbamoylcyclohexylamino)-5-((R)-2-(4-(5-...)
Show SMILES Cc1ccc2nc(Nc3ccc(cc3)C(=O)N[C@H](CCCCNC(=O)C=Cc3cccnc3)C(=O)N[C@H](CCCC(O)=O)C(=O)NC3(CCCCC3)C(N)=O)[nH]c2c1 |r,w:26.27|
Show InChI InChI=1S/C42H51N9O7/c1-27-13-19-31-34(25-27)50-41(49-31)46-30-17-15-29(16-18-30)37(55)47-32(10-3-6-24-45-35(52)20-14-28-9-8-23-44-26-28)38(56)48-33(11-7-12-36(53)54)39(57)51-42(40(43)58)21-4-2-5-22-42/h8-9,13-20,23,25-26,32-33H,2-7,10-12,21-22,24H2,1H3,(H2,43,58)(H,45,52)(H,47,55)(H,48,56)(H,51,57)(H,53,54)(H2,46,49,50)/t32-,33-/m1/s1
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n/an/a 490n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265515
PNG
((R)-6-(1-carbamoylcyclohexylamino)-5-((R)-2-(4-(4-...)
Show SMILES Cc1cccc2oc(Nc3ccc(cc3)C(=O)N[C@H](CCCCNC(=O)\C=C\c3cccnc3)C(=O)N[C@H](CCCC(O)=O)C(=O)NC3(CCCCC3)C(N)=O)nc12 |r|
Show InChI InChI=1S/C42H50N8O8/c1-27-10-7-14-33-36(27)49-41(58-33)46-30-19-17-29(18-20-30)37(54)47-31(12-3-6-25-45-34(51)21-16-28-11-9-24-44-26-28)38(55)48-32(13-8-15-35(52)53)39(56)50-42(40(43)57)22-4-2-5-23-42/h7,9-11,14,16-21,24,26,31-32H,2-6,8,12-13,15,22-23,25H2,1H3,(H2,43,57)(H,45,51)(H,46,49)(H,47,54)(H,48,55)(H,50,56)(H,52,53)/b21-16+/t31-,32-/m1/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50265516
PNG
((R)-5-((R)-2-(4-(benzo[d]oxazol-2-ylamino)benzamid...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)c1ccc(Nc2nc3ccccc3o2)cc1 |r|
Show InChI InChI=1S/C41H48N8O8/c42-39(56)41(22-5-1-6-23-41)49-38(55)32(13-8-15-35(51)52)47-37(54)31(12-4-7-25-44-34(50)21-16-27-10-9-24-43-26-27)46-36(53)28-17-19-29(20-18-28)45-40-48-30-11-2-3-14-33(30)57-40/h2-3,9-11,14,16-21,24,26,31-32H,1,4-8,12-13,15,22-23,25H2,(H2,42,56)(H,44,50)(H,45,48)(H,46,53)(H,47,54)(H,49,55)(H,51,52)/b21-16+/t31-,32-/m1/s1
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n/an/a 1.15E+3n/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide

J Med Chem 52: 14-9 (2009)


Article DOI: 10.1021/jm800313f
BindingDB Entry DOI: 10.7270/Q2DF6R23
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%