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PubMed code 10866372

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4


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



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay

Bioorg Med Chem Lett 10: 1163-5 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2VR6
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089020
PNG
((S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C25H36N4O6/c26-18(15-16-7-9-17(30)10-8-16)21(31)28-19-5-1-2-6-20(23(33)34)29-24(35)25(11-3-4-12-25)13-14-27-22(19)32/h7-10,18-20,30H,1-6,11-15,26H2,(H,27,32)(H,28,31)(H,29,35)(H,33,34)/t18-,19?,20-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against VLA-4 receptor using human VCAM-VLA-4 binding assay

Bioorg Med Chem Lett 10: 1163-5 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2VR6
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089020
PNG
((S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C25H36N4O6/c26-18(15-16-7-9-17(30)10-8-16)21(31)28-19-5-1-2-6-20(23(33)34)29-24(35)25(11-3-4-12-25)13-14-27-22(19)32/h7-10,18-20,30H,1-6,11-15,26H2,(H,27,32)(H,28,31)(H,29,35)(H,33,34)/t18-,19?,20-/m0/s1
PDB

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n/an/a 44n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay

Bioorg Med Chem Lett 10: 1163-5 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2VR6
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089016
PNG
((E)-(S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N\C1=C\CCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O |t:14|
Show InChI InChI=1S/C25H34N4O6/c26-18(15-16-7-9-17(30)10-8-16)21(31)28-19-5-1-2-6-20(23(33)34)29-24(35)25(11-3-4-12-25)13-14-27-22(19)32/h5,7-10,18,20,30H,1-4,6,11-15,26H2,(H,27,32)(H,28,31)(H,29,35)(H,33,34)/b19-5+/t18-,20-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay

Bioorg Med Chem Lett 10: 1163-5 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2VR6
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089018
PNG
((E)-(S)-14-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N\C1=C\CCCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O |t:14|
Show InChI InChI=1S/C26H36N4O6/c27-19(16-17-8-10-18(31)11-9-17)22(32)29-20-6-2-1-3-7-21(24(34)35)30-25(36)26(12-4-5-13-26)14-15-28-23(20)33/h6,8-11,19,21,31H,1-5,7,12-16,27H2,(H,28,33)(H,29,32)(H,30,36)(H,34,35)/b20-6+/t19-,21-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay

Bioorg Med Chem Lett 10: 1163-5 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2VR6
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089017
PNG
((S)-14-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C26H38N4O6/c27-19(16-17-8-10-18(31)11-9-17)22(32)29-20-6-2-1-3-7-21(24(34)35)30-25(36)26(12-4-5-13-26)14-15-28-23(20)33/h8-11,19-21,31H,1-7,12-16,27H2,(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t19-,20?,21-/m0/s1
PDB

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n/an/a 750n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against VLA-4 receptor using human VCAM-VLA-4 binding assay

Bioorg Med Chem Lett 10: 1163-5 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2VR6
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50089017
PNG
((S)-14-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O
Show InChI InChI=1S/C26H38N4O6/c27-19(16-17-8-10-18(31)11-9-17)22(32)29-20-6-2-1-3-7-21(24(34)35)30-25(36)26(12-4-5-13-26)14-15-28-23(20)33/h8-11,19-21,31H,1-7,12-16,27H2,(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t19-,20?,21-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 750n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay

Bioorg Med Chem Lett 10: 1163-5 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2VR6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%