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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'doak' and Initial = 'ak'   
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
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated lucifera...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inverse agonist activity at CCR4 in human HTLA cells assessed as depression of basal activity incubated for 20 mins by beta arrestin-recruitment medi...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM50427695
PNG
(CHEMBL2324200)
Show SMILES Oc1cc(I)c(c(I)c1)C1(OC(=O)c2ccccc12)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a 400n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruit...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated luciferase ...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruit...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inverse agonist activity at CCR4 in human HTLA cells assessed as depression of basal activity incubated for 20 mins by beta arrestin-recruitment medi...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50427695
PNG
(CHEMBL2324200)
Show SMILES Oc1cc(I)c(c(I)c1)C1(OC(=O)c2ccccc12)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inverse agonist activity at CCR4 in human HTLA cells assessed as depression of basal activity incubated for 20 mins by beta arrestin-recruitment medi...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated lucifera...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50427695
PNG
(CHEMBL2324200)
Show SMILES Oc1cc(I)c(c(I)c1)C1(OC(=O)c2ccccc12)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated lucifera...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruit...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50427695
PNG
(CHEMBL2324200)
Show SMILES Oc1cc(I)c(c(I)c1)C1(OC(=O)c2ccccc12)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated luciferase ...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM18957
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Show InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated lucifera...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measured on day 4 by beta arr...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution me...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50318911
PNG
(CHEMBL1085699 | manidipine)
Show SMILES COC(=O)C1C(C(C(=O)OCCN2CCN(CC2)C(c2ccccc2)c2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |c:36,t:33|
Show InChI InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,30,32-33H,17-22H2,1-3H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50378783
PNG
(CLOFAZIMINE)
Show SMILES CC(C)\N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1
Show InChI InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50023198
PNG
(8-[4-(4-phenylbutyloxy)benzoyl]amino-2-(tetrazol-5...)
Show SMILES O=C(Nc1cccc2c1oc(cc2=O)-c1nnn[nH]1)c1ccc(OCCCCc2ccccc2)cc1
Show InChI InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruit...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measured on day 4 by beta arrest...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by bet...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50427695
PNG
(CHEMBL2324200)
Show SMILES Oc1cc(I)c(c(I)c1)C1(OC(=O)c2ccccc12)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a 9.90E+3n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by beta a...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.02E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated luciferase ...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 1.08E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measured on day 4 by beta arr...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 1.14E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by beta a...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 1.19E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measure...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM58491
PNG
(5-[2,3-bis(chloranyl)phenoxy]-6-chloranyl-2-methyl...)
Show SMILES CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
Show InChI InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 1.51E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measure...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.52E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution me...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50423776
PNG
(MENATETRENONE)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6](-[#6])=[#6]-[#6]-[#6]-1=[#6](-[#6])-[#6](=O)-c2ccccc2-[#6]-1=O |w:18.18,c:20|
Show InChI InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20?
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r|
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 2.08E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by bet...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 2.73E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins by spectrofluorimetric analysis in abs...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50427695
PNG
(CHEMBL2324200)
Show SMILES Oc1cc(I)c(c(I)c1)C1(OC(=O)c2ccccc12)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a>3.20E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by bet...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a>3.20E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by bet...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 3.78E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measure...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50378783
PNG
(CLOFAZIMINE)
Show SMILES CC(C)\N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1
Show InChI InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in presence of 0.01% Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50318907
PNG
(2-Ethoxy-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmet...)
Show SMILES CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
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n/an/a 4.20E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM50427695
PNG
(CHEMBL2324200)
Show SMILES Oc1cc(I)c(c(I)c1)C1(OC(=O)c2ccccc12)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a 4.50E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution me...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C |(17.73,-40.24,;19.06,-41.01,;19.06,-42.55,;20.39,-40.24,;20.4,-38.7,;21.73,-37.93,;23.06,-38.69,;24.39,-37.91,;25.73,-38.69,;27.06,-37.93,;28.39,-38.69,;28.39,-40.23,;27.06,-41,;25.73,-40.23,;24.39,-41.01,;23.06,-40.24,;21.73,-41.01,;29.73,-41,;29.73,-42.54,;31.06,-40.23,)|
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 5.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50085042
PNG
(2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic a...)
Show SMILES CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
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n/an/a 6.10E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50023198
PNG
(8-[4-(4-phenylbutyloxy)benzoyl]amino-2-(tetrazol-5...)
Show SMILES O=C(Nc1cccc2c1oc(cc2=O)-c1nnn[nH]1)c1ccc(OCCCCc2ccccc2)cc1
Show InChI InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
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n/an/a 6.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in presence of 0.01% Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 8.27E+4n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins by spectrofluorimetric analysis in abs...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C |(17.73,-40.24,;19.06,-41.01,;19.06,-42.55,;20.39,-40.24,;20.4,-38.7,;21.73,-37.93,;23.06,-38.69,;24.39,-37.91,;25.73,-38.69,;27.06,-37.93,;28.39,-38.69,;28.39,-40.23,;27.06,-41,;25.73,-40.23,;24.39,-41.01,;23.06,-40.24,;21.73,-41.01,;29.73,-41,;29.73,-42.54,;31.06,-40.23,)|
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 8.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in presence of 0.01% Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 8.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50318914
PNG
((+/-)-alpha-tocopherol nicotinate | CHEMBL1084541)
Show SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1 |r|
Show InChI InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1
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n/an/a 9.80E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100

J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by beta a...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of North Carolina Chapel Hill School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measured on day 4 by beta arrest...

J Med Chem 56: 2406-14 (2013)


Article DOI: 10.1021/jm301749y
BindingDB Entry DOI: 10.7270/Q2J38TW7
More data for this
Ligand-Target Pair
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