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Compile Data Set for Download or QSAR

Found 172 hits with Last Name = 'wattanasin' and Initial = 's'   
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
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469565
PNG
(CHEMBL4082918)
Show SMILES CCc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@@H]([C@@H](C)NCC(O)=O)C(=O)NO |r|
Show InChI InChI=1S/C21H25N3O5/c1-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20(27)23-19(21(28)24-29)13(2)22-12-18(25)26/h4-11,13,19,22,29H,3,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t13-,19+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106090
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((4-methoxy-buty...)
Show SMILES COCCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C34H42N4O8/c1-23-9-5-6-10-27(23)37-34(43)35-26-14-11-24(12-15-26)19-32(40)38(17-7-8-18-44-2)22-31(39)36-28(21-33(41)42)25-13-16-29(45-3)30(20-25)46-4/h5-6,9-16,20,28H,7-8,17-19,21-22H2,1-4H3,(H,36,39)(H,41,42)(H2,35,37,43)/t28-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469558
PNG
(CHEMBL4061041)
Show SMILES CCc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO |r|
Show InChI InChI=1S/C19H23N3O3/c1-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(23)21-17(12(2)20)19(24)22-25/h4-12,17,25H,3,20H2,1-2H3,(H,21,23)(H,22,24)/t12-,17+/m1/s1
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n/an/a 1.46n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106091
PNG
((S)-3-Benzo[1,3]dioxol-5-yl-3-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H36N4O7/c1-19(2)14-26(31(40)35-25(17-30(38)39)22-10-13-27-28(16-22)43-18-42-27)34-29(37)15-21-8-11-23(12-9-21)33-32(41)36-24-7-5-4-6-20(24)3/h4-13,16,19,25-26H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)(H2,33,36,41)/t25-,26-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50249583
PNG
(CHEMBL4097399)
Show SMILES CC#CCOc1ccc(cc1)C(=O)N[C@H](C(=O)NO)C(C)(C)N |r|
Show InChI InChI=1S/C16H21N3O4/c1-4-5-10-23-12-8-6-11(7-9-12)14(20)18-13(15(21)19-22)16(2,3)17/h6-9,13,22H,10,17H2,1-3H3,(H,18,20)(H,19,21)/t13-/m1/s1
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n/an/a 3.13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469562
PNG
(CHEMBL4069725)
Show SMILES C[C@@H](N)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C19H19N3O3/c1-13(20)17(19(24)22-25)21-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,25H,20H2,1H3,(H,21,23)(H,22,24)/t13-,17+/m1/s1
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n/an/a 3.56n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469559
PNG
(CHEMBL4063087)
Show SMILES CCc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@@H]([C@@H](C)NCC(=O)N1CCNC(=O)C1)C(=O)NO |r|
Show InChI InChI=1S/C25H31N5O5/c1-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(33)28-23(25(34)29-35)16(2)27-14-22(32)30-13-12-26-21(31)15-30/h4-11,16,23,27,35H,3,12-15H2,1-2H3,(H,26,31)(H,28,33)(H,29,34)/t16-,23+/m1/s1
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n/an/a 4.15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469555
PNG
(CHEMBL4090716)
Show SMILES C[C@@H](NCC(=O)N1CCNC(=O)C1)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C25H27N5O5/c1-17(27-15-22(32)30-14-13-26-21(31)16-30)23(25(34)29-35)28-24(33)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,23,27,35H,13-16H2,1H3,(H,26,31)(H,28,33)(H,29,34)/t17-,23+/m1/s1
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n/an/a 4.19n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469560
PNG
(CHEMBL4083624)
Show SMILES CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N
Show InChI InChI=1S/C16H21N3O4/c1-4-5-10-23-12-8-6-11(7-9-12)14(20)18-13(15(21)19-22)16(2,3)17/h6-9,13,22H,10,17H2,1-3H3,(H,18,20)(H,19,21)
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n/an/a 12.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 5 (VLA-5)

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469563
PNG
(CHEMBL4079368)
Show SMILES CC#CCOc1ccc(cc1)C(=O)N[C@@H]([C@H](C)N)C(=O)NO |r|
Show InChI InChI=1S/C15H19N3O4/c1-3-4-9-22-12-7-5-11(6-8-12)14(19)17-13(10(2)16)15(20)18-21/h5-8,10,13,21H,9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,13-/m0/s1
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n/an/a 16.4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106098
PNG
((R)-3-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@H](CC=C)CC(O)=O
Show InChI InChI=1S/C28H36N4O5/c1-5-8-22(17-26(34)35)29-27(36)24(15-18(2)3)31-25(33)16-20-11-13-21(14-12-20)30-28(37)32-23-10-7-6-9-19(23)4/h5-7,9-14,18,22,24H,1,8,15-17H2,2-4H3,(H,29,36)(H,31,33)(H,34,35)(H2,30,32,37)/t22-,24+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469550
PNG
(CHEMBL4070478)
Show SMILES CC#CCOc1ccc(cc1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO |r|
Show InChI InChI=1S/C15H19N3O4/c1-3-4-9-22-12-7-5-11(6-8-12)14(19)17-13(10(2)16)15(20)18-21/h5-8,10,13,21H,9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,13+/m1/s1
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n/an/a 19.7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106093
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methyl-butyl...)
Show SMILES COc1ccc(cc1OC)[C@H](CC(O)=O)NC(=O)CN(CCC(C)C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C34H42N4O7/c1-22(2)16-17-38(21-31(39)36-28(20-33(41)42)25-12-15-29(44-4)30(19-25)45-5)32(40)18-24-10-13-26(14-11-24)35-34(43)37-27-9-7-6-8-23(27)3/h6-15,19,22,28H,16-18,20-21H2,1-5H3,(H,36,39)(H,41,42)(H2,35,37,43)/t28-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106085
PNG
((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-L/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50161080
PNG
((S)-2-[(S)-3-Isobutyl-2,5-dioxo-4-((E)-3-pyridin-4...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(CC=Cc2ccncc2)[C@@H](CC(C)C)C1=O |w:24.26|
Show InChI InChI=1S/C31H36N4O3/c1-22(2)19-28-31(38)35(18-14-29(36)34(28)17-6-7-23-12-15-33-16-13-23)27(30(37)32-3)21-24-10-11-25-8-4-5-9-26(25)20-24/h4-13,15-16,20,22,27-28H,14,17-19,21H2,1-3H3,(H,32,37)/t27-,28-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentrationfor Lymphocyte function associated antigen 1/Intercellular adhesion molecule 1 (LFA-1/ICAM-1)

Bioorg Med Chem Lett 15: 1217-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.072
BindingDB Entry DOI: 10.7270/Q20Z72S2
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106082
PNG
((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106086
PNG
((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106099
PNG
(CHEMBL321739 | Lithium; (S)-3-[2-((3-methyl-butyl)...)
Show SMILES CC(C)CCN(CC(=O)N[C@@H](CC([O-])=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O5/c1-22(2)17-18-36(21-29(37)34-28(20-31(39)40)25-10-5-4-6-11-25)30(38)19-24-13-15-26(16-14-24)33-32(41)35-27-12-8-7-9-23(27)3/h4-16,22,28H,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/p-1/t28-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 5 (VLA-5)

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469557
PNG
(CHEMBL4091408)
Show SMILES CCCCc1ccc(cc1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO |r|
Show InChI InChI=1S/C15H23N3O3/c1-3-4-5-11-6-8-12(9-7-11)14(19)17-13(10(2)16)15(20)18-21/h6-10,13,21H,3-5,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,13+/m1/s1
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n/an/a 37.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469554
PNG
(CHEMBL4061854)
Show SMILES CC#CCOc1ccc(cc1)C(=O)N[C@@H]([C@@H](N)C(F)(F)F)C(=O)NO |r|
Show InChI InChI=1S/C15H16F3N3O4/c1-2-3-8-25-10-6-4-9(5-7-10)13(22)20-11(14(23)21-24)12(19)15(16,17)18/h4-7,11-12,24H,8,19H2,1H3,(H,20,22)(H,21,23)/t11-,12+/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Isoprenyl transferase


(Streptococcus pneumoniae)		BDBM50372752
PNG
(CHEMBL272547)
Show SMILES O=C(Nc1ccc(cc1)C1CCCCC1)C1C(=O)CC(Cc2ccccc2)NC1=O
Show InChI InChI=1S/C25H28N2O3/c28-22-16-21(15-17-7-3-1-4-8-17)27-25(30)23(22)24(29)26-20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,21,23H,2,5-6,9-10,15-16H2,(H,26,29)(H,27,30)
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae UPPS

Bioorg Med Chem Lett 18: 1840-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.009
BindingDB Entry DOI: 10.7270/Q2CF9QZ5
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106102
PNG
((E)-(S)-3-[2-((3-Methyl-butyl)-{2-[4-(3-o-tolyl-ur...)
Show SMILES C\C=C\[C@H](CC(O)=O)NC(=O)CN(CCC(C)C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C29H38N4O5/c1-5-8-24(18-28(36)37)30-26(34)19-33(16-15-20(2)3)27(35)17-22-11-13-23(14-12-22)31-29(38)32-25-10-7-6-9-21(25)4/h5-14,20,24H,15-19H2,1-4H3,(H,30,34)(H,36,37)(H2,31,32,38)/b8-5+/t24-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106083
PNG
((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...)
Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
Isoprenyl transferase


(Streptococcus pneumoniae)		BDBM50372771
PNG
(CHEMBL404127)
Show SMILES O=C(Nc1ccc(cc1)C1CCCCC1)C1C(=O)CC(NC1=O)C1CCCCC1
Show InChI InChI=1S/C24H32N2O3/c27-21-15-20(18-9-5-2-6-10-18)26-24(29)22(21)23(28)25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h11-14,16,18,20,22H,1-10,15H2,(H,25,28)(H,26,29)
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n/an/a 60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae UPPS

Bioorg Med Chem Lett 18: 1840-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.009
BindingDB Entry DOI: 10.7270/Q2CF9QZ5
More data for this
Ligand-Target Pair
Integrin alpha-L/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50161067
PNG
((2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHY...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentrationfor Lymphocyte function associated antigen 1/Intercellular adhesion molecule 1 (LFA-1/ICAM-1)

Bioorg Med Chem Lett 15: 1217-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.072
BindingDB Entry DOI: 10.7270/Q20Z72S2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoprenyl transferase


(Streptococcus pneumoniae)		BDBM50372754
PNG
(CHEMBL272054)
Show SMILES O=C(Nc1ccc(cc1)C1CCCCC1)C1C(=O)C[C@H](NC1=O)c1ccccc1
Show InChI InChI=1S/C24H26N2O3/c27-21-15-20(18-9-5-2-6-10-18)26-24(29)22(21)23(28)25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h2,5-6,9-14,16,20,22H,1,3-4,7-8,15H2,(H,25,28)(H,26,29)/t20-,22?/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae UPPS

Bioorg Med Chem Lett 18: 1840-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.009
BindingDB Entry DOI: 10.7270/Q2CF9QZ5
More data for this
Ligand-Target Pair
Integrin alpha-L/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50123241
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-(2-quin...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1cnc2ccccc2c1
Show InChI InChI=1S/C34H38N4O3/c1-22(2)16-31-34(41)37(30(33(35)40)19-24-12-13-26-8-4-5-9-27(26)17-24)15-14-23(3)38(31)32(39)20-25-18-28-10-6-7-11-29(28)36-21-25/h4-13,17-18,21-23,30-31H,14-16,19-20H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentrationfor Lymphocyte function associated antigen 1/Intercellular adhesion molecule 1 (LFA-1/ICAM-1)

Bioorg Med Chem Lett 15: 1217-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.072
BindingDB Entry DOI: 10.7270/Q20Z72S2
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50123241
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-(2-quin...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1cnc2ccccc2c1
Show InChI InChI=1S/C34H38N4O3/c1-22(2)16-31-34(41)37(30(33(35)40)19-24-12-13-26-8-4-5-9-27(26)17-24)15-14-23(3)38(31)32(39)20-25-18-28-10-6-7-11-29(28)36-21-25/h4-13,17-18,21-23,30-31H,14-16,19-20H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA

Bioorg Med Chem Lett 13: 499-502 (2003)


BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Isoprenyl transferase


(Streptococcus pneumoniae)		BDBM50372766
PNG
(CHEMBL271482)
Show SMILES O=C(NC1CCCCC1)C1C(=O)CC(Cc2ccccc2)NC1=O
Show InChI InChI=1S/C19H24N2O3/c22-16-12-15(11-13-7-3-1-4-8-13)21-19(24)17(16)18(23)20-14-9-5-2-6-10-14/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,20,23)(H,21,24)
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae UPPS

Bioorg Med Chem Lett 18: 1840-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.009
BindingDB Entry DOI: 10.7270/Q2CF9QZ5
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469553
PNG
(CHEMBL4102769)
Show SMILES CC#CCOc1ccc(cc1)C(=O)N[C@@H](C(=O)NO)C(C)(C)N |r|
Show InChI InChI=1S/C16H21N3O4/c1-4-5-10-23-12-8-6-11(7-9-12)14(20)18-13(15(21)19-22)16(2,3)17/h6-9,13,22H,10,17H2,1-3H3,(H,18,20)(H,19,21)/t13-/m0/s1
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n/an/a 81.4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50106097
PNG
(3-{[2-((3-Methyl-butyl)-{2-[4-(3-o-tolyl-ureido)-p...)
Show SMILES CC(C)CCN(CC(=O)N(CCC(O)=O)CCc1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
Show InChI InChI=1S/C34H42N4O5/c1-25(2)17-20-38(24-32(40)37(22-19-33(41)42)21-18-27-10-5-4-6-11-27)31(39)23-28-13-15-29(16-14-28)35-34(43)36-30-12-8-7-9-26(30)3/h4-16,25H,17-24H2,1-3H3,(H,41,42)(H2,35,36,43)
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n/an/a 98n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.

Bioorg Med Chem Lett 11: 2955-8 (2001)


BindingDB Entry DOI: 10.7270/Q20001CZ
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469552
PNG
(CHEMBL4072428)
Show SMILES CCc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@@H]([C@@H](C)Nc1cccnc1)C(=O)NO |r|
Show InChI InChI=1S/C24H26N4O3/c1-3-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(29)27-22(24(30)28-31)16(2)26-21-5-4-14-25-15-21/h4-16,22,26,31H,3H2,1-2H3,(H,27,29)(H,28,30)/t16-,22+/m1/s1
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n/an/a 98n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Isoprenyl transferase


(Streptococcus pneumoniae)		BDBM50372750
PNG
(CHEMBL272914)
Show SMILES O=C(Nc1ccc(cc1)N1CCCCC1)C1C(=O)CC(Cc2ccccc2)NC1=O
Show InChI InChI=1S/C24H27N3O3/c28-21-16-19(15-17-7-3-1-4-8-17)26-24(30)22(21)23(29)25-18-9-11-20(12-10-18)27-13-5-2-6-14-27/h1,3-4,7-12,19,22H,2,5-6,13-16H2,(H,25,29)(H,26,30)
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n/an/a 110n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae UPPS

Bioorg Med Chem Lett 18: 1840-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.009
BindingDB Entry DOI: 10.7270/Q2CF9QZ5
More data for this
Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50123239
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-(2-quin...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccc2ncccc2c1
Show InChI InChI=1S/C34H38N4O3/c1-22(2)17-31-34(41)37(30(33(35)40)20-24-10-12-26-7-4-5-8-27(26)18-24)16-14-23(3)38(31)32(39)21-25-11-13-29-28(19-25)9-6-15-36-29/h4-13,15,18-19,22-23,30-31H,14,16-17,20-21H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA

Bioorg Med Chem Lett 13: 499-502 (2003)


BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Isoprenyl transferase


(Streptococcus pneumoniae)		BDBM50372751
PNG
(CHEMBL256222)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1C(=O)CC(Cc2ccccc2)NC1=O
Show InChI InChI=1S/C25H22N2O4/c28-22-16-19(15-17-7-3-1-4-8-17)27-25(30)23(22)24(29)26-18-11-13-21(14-12-18)31-20-9-5-2-6-10-20/h1-14,19,23H,15-16H2,(H,26,29)(H,27,30)
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n/an/a 110n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae UPPS

Bioorg Med Chem Lett 18: 1840-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.009
BindingDB Entry DOI: 10.7270/Q2CF9QZ5
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50469548
PNG
(CHEMBL4073216)
Show SMILES C[C@@H](N)[C@H](NC(=O)[C@H]1CC[C@@H](CC1)C(C)(C)C)C(=O)NO |r,wU:7.6,3.17,1.0,wD:10.13,(50.54,-18.48,;51.87,-19.24,;53.2,-18.47,;51.88,-20.78,;50.55,-21.56,;49.21,-20.79,;49.21,-19.25,;47.88,-21.57,;47.89,-23.1,;46.55,-23.88,;45.22,-23.11,;45.21,-21.57,;46.55,-20.8,;43.88,-23.88,;42.55,-23.11,;43.88,-25.42,;42.54,-24.64,;53.22,-21.55,;53.22,-23.09,;54.55,-20.77,;55.88,-21.54,)|
Show InChI InChI=1S/C15H29N3O3/c1-9(16)12(14(20)18-21)17-13(19)10-5-7-11(8-6-10)15(2,3)4/h9-12,21H,5-8,16H2,1-4H3,(H,17,19)(H,18,20)/t9-,10-,11-,12+/m1/s1
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n/an/a 116n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 30 mins followed by sub...

J Med Chem 60: 5002-5014 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00377
BindingDB Entry DOI: 10.7270/Q2FN18MZ
More data for this
Ligand-Target Pair
Isoprenyl transferase


(Streptococcus pneumoniae)		BDBM50372760
PNG
(CHEMBL257948)
Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)C1C(=O)NC(CCc2ccccc2)C1=O
Show InChI InChI=1S/C25H22N2O3/c28-23-21(16-11-17-7-3-1-4-8-17)27-25(30)22(23)24(29)26-20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-10,12-15,21-22H,11,16H2,(H,26,29)(H,27,30)
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n/an/a 120n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae UPPS

Bioorg Med Chem Lett 18: 1840-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.009
BindingDB Entry DOI: 10.7270/Q2CF9QZ5
More data for this
Ligand-Target Pair
Integrin alpha-L/Intercellular adhesion molecule 1


(Homo sapiens (Human))		BDBM50161072
PNG
((S)-2-((S)-3-Isobutyl-2,5-dioxo-4-quinolin-6-yl-[1...)
Show SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N([C@@H](CC(C)C)C1=O)c1ccc2ncccc2c1
Show InChI InChI=1S/C32H34N4O3/c1-21(2)17-29-32(39)35(16-14-30(37)36(29)26-12-13-27-25(20-26)9-6-15-34-27)28(31(38)33-3)19-22-10-11-23-7-4-5-8-24(23)18-22/h4-13,15,18,20-21,28-29H,14,16-17,19H2,1-3H3,(H,33,38)/t28-,29-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentrationfor Lymphocyte function associated antigen 1/Intercellular adhesion molecule 1 (LFA-1/ICAM-1)

Bioorg Med Chem Lett 15: 1217-20 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.072
BindingDB Entry DOI: 10.7270/Q20Z72S2
More data for this
Ligand-Target Pair
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