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Compile Data Set for Download or QSAR

Found 87 hits with Last Name = 'stewart' and Initial = 'j'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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 11.7n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Biochemistry 44: 8643-51 (2005)


Article DOI: 10.1021/bi050490d
BindingDB Entry DOI: 10.7270/Q2QN65BH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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 23.6n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Biochemistry 44: 8643-51 (2005)


Article DOI: 10.1021/bi050490d
BindingDB Entry DOI: 10.7270/Q2QN65BH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM86548
PNG
(CAS_83729-01-5 | NSC_128563 | Salvinorin A)
Show SMILES COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)c1ccoc1
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3
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 31.6n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Biochemistry 44: 8643-51 (2005)


Article DOI: 10.1021/bi050490d
BindingDB Entry DOI: 10.7270/Q2QN65BH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM86548
PNG
(CAS_83729-01-5 | NSC_128563 | Salvinorin A)
Show SMILES COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)c1ccoc1
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3
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 45.8n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Biochemistry 44: 8643-51 (2005)


Article DOI: 10.1021/bi050490d
BindingDB Entry DOI: 10.7270/Q2QN65BH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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 343n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Biochemistry 44: 8643-51 (2005)


Article DOI: 10.1021/bi050490d
BindingDB Entry DOI: 10.7270/Q2QN65BH
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303652
PNG
(1-(4-Phenoxyphenyl)piperazine | CHEMBL576512)
Show SMILES C1CN(CCN1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C16H18N2O/c1-2-4-15(5-3-1)19-16-8-6-14(7-9-16)18-12-10-17-11-13-18/h1-9,17H,10-13H2
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n/an/a 1.40n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50096154
PNG
(4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-6b-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)S[C@@H]1CCOC1=O |c:15,t:11|
Show InChI InChI=1S/C26H32F2O6S/c1-22(2)33-20-11-14-15-10-17(27)16-9-13(29)5-7-23(16,3)25(15,28)19(30)12-24(14,4)26(20,34-22)35-18-6-8-32-21(18)31/h5,7,9,14-15,17-20,30H,6,8,10-12H2,1-4H3/t14?,15?,17-,18+,19-,20+,23-,24-,25-,26-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor

J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303656
PNG
((R)-2-[4-(4-Thiophen-3-yl-benzyl)phenoxymethyl]pyr...)
Show SMILES C(Oc1ccc(Cc2ccc(cc2)-c2ccsc2)cc1)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C22H23NOS/c1-2-21(23-12-1)15-24-22-9-5-18(6-10-22)14-17-3-7-19(8-4-17)20-11-13-25-16-20/h3-11,13,16,21,23H,1-2,12,14-15H2/t21-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50096153
PNG
(4b,12-Difluoro-5-hydroxy-4a,6a-dimethyl-6b-(2-oxo-...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)S[C@@H]1CCOC1=O |t:12|
Show InChI InChI=1S/C27H36F2O6S/c1-4-5-22-34-21-12-15-16-11-18(28)17-10-14(30)6-8-24(17,2)26(16,29)20(31)13-25(15,3)27(21,35-22)36-19-7-9-33-23(19)32/h10,15-16,18-22,31H,4-9,11-13H2,1-3H3/t15?,16?,18-,19+,20-,21+,22+,24-,25-,26-,27-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor

J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303657
PNG
(3-{(R)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrroli...)
Show SMILES OC(=O)CCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C20H22ClNO4/c21-15-3-5-18(6-4-15)26-19-9-7-17(8-10-19)25-14-16-2-1-12-22(16)13-11-20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)/t16-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303650
PNG
((R)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrrolidin...)
Show SMILES Clc1ccc(Oc2ccc(OC[C@H]3CCCN3)cc2)cc1 |r|
Show InChI InChI=1S/C17H18ClNO2/c18-13-3-5-16(6-4-13)21-17-9-7-15(8-10-17)20-12-14-2-1-11-19-14/h3-10,14,19H,1-2,11-12H2/t14-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294161
PNG
((R)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)pyrro...)
Show SMILES OC(=O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303649
PNG
(4-{(S)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrroli...)
Show SMILES OC(=O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303649
PNG
(4-{(S)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrroli...)
Show SMILES OC(=O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294161
PNG
((R)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)pyrro...)
Show SMILES OC(=O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m1/s1
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n/an/a 69n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294161
PNG
((R)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)pyrro...)
Show SMILES OC(=O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294162
PNG
((R)-(4-(pyrrolidin-2-ylmethoxy)phenyl)(4-(thiophen...)
Show SMILES O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(cc1)-c1ccsc1 |r|
Show InChI InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303648
PNG
((2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine | (R)-...)
Show SMILES C(Oc1ccc(Cc2ccccc2)cc1)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m1/s1
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n/an/a 87n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294163
PNG
((R)-N-benzyl-4-(pyrrolidin-2-ylmethoxy)aniline | C...)
Show SMILES C(Nc1ccc(OC[C@H]2CCCN2)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
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n/an/a 157n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294162
PNG
((R)-(4-(pyrrolidin-2-ylmethoxy)phenyl)(4-(thiophen...)
Show SMILES O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(cc1)-c1ccsc1 |r|
Show InChI InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
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n/an/a 189n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294163
PNG
((R)-N-benzyl-4-(pyrrolidin-2-ylmethoxy)aniline | C...)
Show SMILES C(Nc1ccc(OC[C@H]2CCCN2)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
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n/an/a 207n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303658
PNG
((2S)-2-[(4-Benzylphenoxy)methyl]pyrrolidine | CHEM...)
Show SMILES C(Oc1ccc(Cc2ccccc2)cc1)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m0/s1
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n/an/a 244n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426317
PNG
(US10513534, Compound 405)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O |r|
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n/an/a<250n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent




US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426315
PNG
(US10513534, Compound 403)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1ccc2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H18ClN4O12P3/c1-12(13)8(18)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)17-3-2-6-9(14)15-5-16-10(6)17/h2-3,5,7-8,11,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/p-1/t7-,8-,11-,12-/m1/s1
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n/an/a<250n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent




US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426319
PNG
(US10513534, Compound 407)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cc(F)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H17ClFN4O12P3/c1-12(13)8(19)6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(12)18-2-5(14)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/p-1/t6-,8-,11-,12-/m1/s1
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n/an/a<250n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent




US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426318
PNG
(US10513534, Compound 406)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H17ClN5O12P3/c1-11(12)7(18)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(11)17-4-16-6-8(13)14-3-15-9(6)17/h3-5,7,10,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/p-1/t5-,7-,10-,11-/m1/s1
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n/an/a<250n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426312
PNG
(US10513534, Compound 401)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
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n/an/a<250n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50096155
PNG
(2-(4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-...)
Show SMILES CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SC(CCO)C(O)=O |c:15,t:11|
Show InChI InChI=1S/C26H34F2O7S/c1-22(2)34-20-11-14-15-10-17(27)16-9-13(30)5-7-23(16,3)25(15,28)19(31)12-24(14,4)26(20,35-22)36-18(6-8-29)21(32)33/h5,7,9,14-15,17-20,29,31H,6,8,10-12H2,1-4H3,(H,32,33)/t14?,15?,17-,18?,19-,20+,23-,24-,25-,26-/m0/s1
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n/an/a 289n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor

J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303651
PNG
(1-[4-(4-Iodophenoxy)phenyl]piperazine | CHEMBL5672...)
Show SMILES Ic1ccc(Oc2ccc(cc2)N2CCNCC2)cc1
Show InChI InChI=1S/C16H17IN2O/c17-13-1-5-15(6-2-13)20-16-7-3-14(4-8-16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
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n/an/a 340n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50096156
PNG
(2-(4b,12-Difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8...)
Show SMILES CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)SC(CCO)C(O)=O |t:12|
Show InChI InChI=1S/C27H38F2O7S/c1-4-5-22-35-21-12-15-16-11-18(28)17-10-14(31)6-8-24(17,2)26(16,29)20(32)13-25(15,3)27(21,36-22)37-19(7-9-30)23(33)34/h10,15-16,18-22,30,32H,4-9,11-13H2,1-3H3,(H,33,34)/t15?,16?,18-,19?,20-,21+,22+,24-,25-,26-,27-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Affinity for human glucocorticoid receptor

J Med Chem 44: 602-12 (2001)


BindingDB Entry DOI: 10.7270/Q2GM86JV
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303648
PNG
((2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine | (R)-...)
Show SMILES C(Oc1ccc(Cc2ccccc2)cc1)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m1/s1
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n/an/a 449n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303650
PNG
((R)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrrolidin...)
Show SMILES Clc1ccc(Oc2ccc(OC[C@H]3CCCN3)cc2)cc1 |r|
Show InChI InChI=1S/C17H18ClNO2/c18-13-3-5-16(6-4-13)21-17-9-7-15(8-10-17)20-12-14-2-1-11-19-14/h3-10,14,19H,1-2,11-12H2/t14-/m1/s1
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n/an/a 533n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426314
PNG
(US10513534, Compound 402)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1ccc(N)nc1=O |r|
Show InChI InChI=1S/C10H17ClN3O13P3/c1-10(11)7(15)5(25-8(10)14-3-2-6(12)13-9(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/p-1/t5-,7-,8-,10-/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426322
PNG
(US10513534, Compound 410)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@@]2(C)Cl)c(=O)[nH]c1=O |r|
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426323
PNG
(US10513534, Compound 411)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cc(F)c(=O)[nH]c1=O |r|
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426312
PNG
(US10513534, Compound 401)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent




US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426315
PNG
(US10513534, Compound 403)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1ccc2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H18ClN4O12P3/c1-12(13)8(18)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)17-3-2-6-9(14)15-5-16-10(6)17/h2-3,5,7-8,11,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/p-1/t7-,8-,11-,12-/m1/s1
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426317
PNG
(US10513534, Compound 405)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O |r|
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426318
PNG
(US10513534, Compound 406)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H17ClN5O12P3/c1-11(12)7(18)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(11)17-4-16-6-8(13)14-3-15-9(6)17/h3-5,7,10,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/p-1/t5-,7-,10-,11-/m1/s1
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent




US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426319
PNG
(US10513534, Compound 407)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cc(F)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H17ClFN4O12P3/c1-12(13)8(19)6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(12)18-2-5(14)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/p-1/t6-,8-,11-,12-/m1/s1
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426320
PNG
(US10513534, Compound 408)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@@]2(C)Cl)c(=O)nc1N |r|
Show InChI InChI=1S/C11H19ClN3O13P3/c1-5-3-15(10(17)14-8(5)13)9-11(2,12)7(16)6(26-9)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-7,9,16H,4H2,1-2H3,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/p-2/t6-,7-,9-,11-/m1/s1
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426321
PNG
(US10513534, Compound 409)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)O[C@H]1n1cc(F)c(N)nc1=O |r|
Show InChI InChI=1S/C10H16ClFN3O13P3/c1-10(11)6(16)5(26-8(10)15-2-4(12)7(13)14-9(15)17)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,5-6,8,16H,3H2,1H3,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/p-1/t5-,6-,8-,10-/m1/s1
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n/an/a 6.25E+3n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50303653
PNG
(4-[2-(4-Benzylphenoxy)ethyl]pyridine | CHEMBL57813...)
Show SMILES C(Cc1ccncc1)Oc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C20H19NO/c1-2-4-18(5-3-1)16-19-6-8-20(9-7-19)22-15-12-17-10-13-21-14-11-17/h1-11,13-14H,12,15-16H2
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n/an/a 8.70E+3n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426316
PNG
(US10513534, Compound 404)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c(N)nc(Cl)nc12 |r|
Show InChI InChI=1S/C11H16Cl2N5O12P3/c1-11(13)6(19)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)18-3-15-5-7(14)16-10(12)17-8(5)18/h3-4,6,9,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/p-2/t4-,6-,9-,11-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent


Assay Description
Test compounds in the form of nucleoside triphosphates were examined for inhibitory activity against purified HCV polymerase in a standard assay. Bac...

US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM426316
PNG
(US10513534, Compound 404)
Show SMILES C[C@@]1(Cl)[C@H](O)[C@@H](COP(O)(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c(N)nc(Cl)nc12 |r|
Show InChI InChI=1S/C11H16Cl2N5O12P3/c1-11(13)6(19)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)18-3-15-5-7(14)16-10(12)17-8(5)18/h3-4,6,9,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/p-2/t4-,6-,9-,11-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



IDENIX PHARMACEUTICALS LLC; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; UNIVERSITE DE MONTPELLIER

US Patent




US Patent US10513534 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41XJ
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294164
PNG
(1-(2,2'-bithiophen-5-yl)methanamine | 2,2'-bithiop...)
Show SMILES NCc1ccc(s1)-c1cccs1
Show InChI InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
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n/an/a 3.89E+4n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294164
PNG
(1-(2,2'-bithiophen-5-yl)methanamine | 2,2'-bithiop...)
Show SMILES NCc1ccc(s1)-c1cccs1
Show InChI InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
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n/an/a 7.52E+4n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294165
PNG
((4-(thiophen-2-yl)phenyl)methanamine | 1-(4-thioph...)
Show SMILES NCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
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n/an/a 9.80E+4n/an/an/an/an/an/a



deCODE Chemistry, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS

J Med Chem 53: 573-85 (2010)

Checked by Author
Article DOI: 10.1021/jm900838g
BindingDB Entry DOI: 10.7270/Q22F7NJD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294165
PNG
((4-(thiophen-2-yl)phenyl)methanamine | 1-(4-thioph...)
Show SMILES NCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
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n/an/a 1.06E+5n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))		BDBM50294165
PNG
((4-(thiophen-2-yl)phenyl)methanamine | 1-(4-thioph...)
Show SMILES NCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
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n/an/a 1.06E+5n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE

J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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