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PubMed code 19053768

Compile data set for download or QSAR
Found 64 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247129
PNG
(1,3-dicycloheptyl-2-((6,6-dimethyl-5,6-dihydroimid...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCCC3)=N/C3CCCCCC3)=CSC2=N1 |c:26,30|
Show InChI InChI=1S/C23H38N4S2/c1-23(2)17-27-20(16-29-22(27)26-23)15-28-21(24-18-11-7-3-4-8-12-18)25-19-13-9-5-6-10-14-19/h16,18-19H,3-15,17H2,1-2H3,(H,24,25)
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n/an/a 2.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247015
PNG
(1,3-dicycloheptyl-2-((5,6-dihydroimidazo[2,1-b]thi...)
Show SMILES C(S\C(NC1CCCCCC1)=N/C1CCCCCC1)C1=CSC2=NCCN12 |t:21,24|
Show InChI InChI=1S/C21H34N4S2/c1-2-6-10-17(9-5-1)23-20(24-18-11-7-3-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247016
PNG
(1,3-dicyclooctyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCCCC1)=N/C1CCCCCCC1)C1=CSC2=NCCN12 |t:23,26|
Show InChI InChI=1S/C23H38N4S2/c1-3-7-11-19(12-8-4-1)25-22(26-20-13-9-5-2-6-10-14-20)28-17-21-18-29-23-24-15-16-27(21)23/h18-20H,1-17H2,(H,25,26)
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n/an/a 5.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247017
PNG
(1-cycloheptyl-3-cyclohexyl-2-((5,6-dihydroimidazo[...)
Show SMILES C(SC(NC1CCCCCC1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:11.12,t:20,23|
Show InChI InChI=1S/C20H32N4S2/c1-2-5-9-16(8-4-1)22-19(23-17-10-6-3-7-11-17)25-14-18-15-26-20-21-12-13-24(18)20/h15-17H,1-14H2,(H,22,23)
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n/an/a 6.60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247056
PNG
(1-cyclohexyl-3-cyclooctyl-2-((5,6-dihydroimidazo[2...)
Show SMILES C(SC(NC1CCCCCCC1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:12.13,t:21,24|
Show InChI InChI=1S/C21H34N4S2/c1-2-5-9-17(10-6-3-1)23-20(24-18-11-7-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247129
PNG
(1,3-dicycloheptyl-2-((6,6-dimethyl-5,6-dihydroimid...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCCC3)=N/C3CCCCCC3)=CSC2=N1 |c:26,30|
Show InChI InChI=1S/C23H38N4S2/c1-23(2)17-27-20(16-29-22(27)26-23)15-28-21(24-18-11-7-3-4-8-12-18)25-19-13-9-5-6-10-14-19/h16,18-19H,3-15,17H2,1-2H3,(H,24,25)
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n/an/a 8.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Rattus norvegicus (Rat))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 11n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 11n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247060
PNG
(1-Adamantan-2-yl-3-cyclohexyl-2-(5,6-dihydro-imida...)
Show SMILES C(SC(NC1C2CC3CC(C2)CC1C3)=NC1CCCCC1)C1=CSC2=NCCN12 |w:14.17,t:25,28,TLB:3:4:6:10.9.8,THB:4:5:8:13.12.11,4:12:6.5.10:8,11:12:6:10.9.8,11:9:6:13.4.12,(26.44,1.48,;25.15,.65,;23.78,1.35,;23.76,2.89,;25.09,3.68,;26.49,4.23,;27.99,3.81,;26.8,5.09,;26.81,6.58,;25.46,7.05,;26.5,5.83,;24.06,6.48,;24.07,4.95,;25.47,4.61,;22.44,.59,;22.43,-.95,;21.09,-1.71,;21.08,-3.24,;22.41,-4.02,;23.74,-3.26,;23.76,-1.72,;27.81,.78,;29.19,1.48,;30.28,.39,;29.57,-.98,;29.81,-2.51,;28.44,-3.21,;27.34,-2.11,;28.04,-.74,)|
Show InChI InChI=1S/C23H34N4S2/c1-2-4-19(5-3-1)25-22(28-13-20-14-29-23-24-6-7-27(20)23)26-21-17-9-15-8-16(11-17)12-18(21)10-15/h14-19,21H,1-13H2,(H,25,26)
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247015
PNG
(1,3-dicycloheptyl-2-((5,6-dihydroimidazo[2,1-b]thi...)
Show SMILES C(S\C(NC1CCCCCC1)=N/C1CCCCCC1)C1=CSC2=NCCN12 |t:21,24|
Show InChI InChI=1S/C21H34N4S2/c1-2-6-10-17(9-5-1)23-20(24-18-11-7-3-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
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n/an/a 25n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247016
PNG
(1,3-dicyclooctyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCCCC1)=N/C1CCCCCCC1)C1=CSC2=NCCN12 |t:23,26|
Show InChI InChI=1S/C23H38N4S2/c1-3-7-11-19(12-8-4-1)25-22(26-20-13-9-5-2-6-10-14-20)28-17-21-18-29-23-24-15-16-27(21)23/h18-20H,1-17H2,(H,25,26)
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n/an/a 27n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247017
PNG
(1-cycloheptyl-3-cyclohexyl-2-((5,6-dihydroimidazo[...)
Show SMILES C(SC(NC1CCCCCC1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:11.12,t:20,23|
Show InChI InChI=1S/C20H32N4S2/c1-2-5-9-16(8-4-1)22-19(23-17-10-6-3-7-11-17)25-14-18-15-26-20-21-12-13-24(18)20/h15-17H,1-14H2,(H,22,23)
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n/an/a 28n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247056
PNG
(1-cyclohexyl-3-cyclooctyl-2-((5,6-dihydroimidazo[2...)
Show SMILES C(SC(NC1CCCCCCC1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:12.13,t:21,24|
Show InChI InChI=1S/C21H34N4S2/c1-2-5-9-17(10-6-3-1)23-20(24-18-11-7-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
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n/an/a 28n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Rattus norvegicus (Rat))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 29n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in rat IR983F cells assessed as inhibition of CXCL12-induced cell migration

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 48n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Rattus norvegicus (Rat))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247127
PNG
(1,3-dicyclohexyl-2-((6,7-dihydro-5H-thiazolo[3,2-a...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCCN12 |t:19,22|
Show InChI InChI=1S/C20H32N4S2/c1-3-8-16(9-4-1)22-19(23-17-10-5-2-6-11-17)25-14-18-15-26-20-21-12-7-13-24(18)20/h15-17H,1-14H2,(H,22,23)
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n/an/a 57n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 58n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human Jurkat T cells assessed as inhibition of CXCL12-induced cell migration

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247058
PNG
(1-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-...)
Show SMILES CCCCCCNC(SCC1=CSC2=NCCN12)=NC1CCCCC1 |w:18.20,t:10,13|
Show InChI InChI=1S/C19H32N4S2/c1-2-3-4-8-11-20-18(22-16-9-6-5-7-10-16)24-14-17-15-25-19-21-12-13-23(17)19/h15-16H,2-14H2,1H3,(H,20,22)
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n/an/a 75n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247060
PNG
(1-Adamantan-2-yl-3-cyclohexyl-2-(5,6-dihydro-imida...)
Show SMILES C(SC(NC1C2CC3CC(C2)CC1C3)=NC1CCCCC1)C1=CSC2=NCCN12 |w:14.17,t:25,28,TLB:3:4:6:10.9.8,THB:4:5:8:13.12.11,4:12:6.5.10:8,11:12:6:10.9.8,11:9:6:13.4.12,(26.44,1.48,;25.15,.65,;23.78,1.35,;23.76,2.89,;25.09,3.68,;26.49,4.23,;27.99,3.81,;26.8,5.09,;26.81,6.58,;25.46,7.05,;26.5,5.83,;24.06,6.48,;24.07,4.95,;25.47,4.61,;22.44,.59,;22.43,-.95,;21.09,-1.71,;21.08,-3.24,;22.41,-4.02,;23.74,-3.26,;23.76,-1.72,;27.81,.78,;29.19,1.48,;30.28,.39,;29.57,-.98,;29.81,-2.51,;28.44,-3.21,;27.34,-2.11,;28.04,-.74,)|
Show InChI InChI=1S/C23H34N4S2/c1-2-4-19(5-3-1)25-22(28-13-20-14-29-23-24-6-7-27(20)23)26-21-17-9-15-8-16(11-17)12-18(21)10-15/h14-19,21H,1-13H2,(H,25,26)
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n/an/a 81n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Rattus norvegicus (Rat))		BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 108n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50246955
PNG
(CHEMBL506505 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C35H45N11O6/c36-34(37)40-15-3-7-25-30(49)44-26(8-4-16-41-35(38)39)31(50)46-29(23-12-11-21-5-1-2-6-22(21)18-23)33(52)42-19-28(48)43-27(32(51)45-25)17-20-9-13-24(47)14-10-20/h1-2,5-6,9-14,18,25-27,29,47H,3-4,7-8,15-17,19H2,(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,36,37,40)(H4,38,39,41)/t25-,26-,27+,29-/m0/s1
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n/an/a 109n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247057
PNG
(1-cyclohexyl-3-cyclopentyl-2-((5,6-dihydroimidazo[...)
Show SMILES C(SC(NC1CCCC1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:9.10,t:18,21|
Show InChI InChI=1S/C18H28N4S2/c1-2-6-14(7-3-1)20-17(21-15-8-4-5-9-15)23-12-16-13-24-18-19-10-11-22(16)18/h13-15H,1-12H2,(H,20,21)
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n/an/a 173n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247127
PNG
(1,3-dicyclohexyl-2-((6,7-dihydro-5H-thiazolo[3,2-a...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCCN12 |t:19,22|
Show InChI InChI=1S/C20H32N4S2/c1-3-8-16(9-4-1)22-19(23-17-10-5-2-6-11-17)25-14-18-15-26-20-21-12-7-13-24(18)20/h15-17H,1-14H2,(H,22,23)
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n/an/a 185n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 245n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247059
PNG
(1-Adamantan-1-yl-3-cyclohexyl-2-(5,6-dihydro-imida...)
Show SMILES C(SC(NC12CC3CC(CC(C3)C1)C2)=NC1CCCCC1)C1=CSC2=NCCN12 |w:14.17,t:25,28,TLB:3:4:7:11.10.9,THB:5:6:9:13.4.12,5:4:7.6.11:9,12:4:7:11.10.9,12:10:7:13.5.4|
Show InChI InChI=1S/C23H34N4S2/c1-2-4-19(5-3-1)25-21(28-14-20-15-29-22-24-6-7-27(20)22)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,1-14H2,(H,25,26)
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n/an/a 304n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247057
PNG
(1-cyclohexyl-3-cyclopentyl-2-((5,6-dihydroimidazo[...)
Show SMILES C(SC(NC1CCCC1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:9.10,t:18,21|
Show InChI InChI=1S/C18H28N4S2/c1-2-6-14(7-3-1)20-17(21-15-8-4-5-9-15)23-12-16-13-24-18-19-10-11-22(16)18/h13-15H,1-12H2,(H,20,21)
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n/an/a 372n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247095
PNG
(1-(4-tert-butylcyclohexyl)-3-cyclohexyl-2-((5,6-di...)
Show SMILES CC(C)(C)C1CCC(CC1)NC(SCC1=CSC2=NCCN12)=NC1CCCCC1 |w:22.25,t:15,18,(1.45,-6.95,;.12,-7.73,;-.66,-6.4,;.91,-9.05,;-1.2,-8.52,;-1.18,-10.05,;-2.49,-10.83,;-3.83,-10.09,;-3.86,-8.56,;-2.54,-7.77,;-5.15,-10.87,;-5.13,-12.4,;-3.79,-13.16,;-2.46,-12.37,;-1.11,-12.98,;.27,-12.28,;1.36,-13.37,;.66,-14.74,;.9,-16.27,;-.48,-16.98,;-1.58,-15.88,;-.87,-14.5,;-6.49,-13.17,;-6.49,-14.71,;-7.83,-15.47,;-7.85,-17.01,;-6.52,-17.79,;-5.18,-17.03,;-5.16,-15.48,)|
Show InChI InChI=1S/C23H38N4S2/c1-23(2,3)17-9-11-19(12-10-17)26-21(25-18-7-5-4-6-8-18)28-15-20-16-29-22-24-13-14-27(20)22/h16-19H,4-15H2,1-3H3,(H,25,26)
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n/an/a 437n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247013
PNG
(1,3-dicyclopentyl-2-((5,6-dihydroimidazo[2,1-b]thi...)
Show SMILES C(S\C(NC1CCCC1)=N/C1CCCC1)C1=CSC2=NCCN12 |t:17,20|
Show InChI InChI=1S/C17H26N4S2/c1-2-6-13(5-1)19-16(20-14-7-3-4-8-14)22-11-15-12-23-17-18-9-10-21(15)17/h12-14H,1-11H2,(H,19,20)
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n/an/a 493n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247058
PNG
(1-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-...)
Show SMILES CCCCCCNC(SCC1=CSC2=NCCN12)=NC1CCCCC1 |w:18.20,t:10,13|
Show InChI InChI=1S/C19H32N4S2/c1-2-3-4-8-11-20-18(22-16-9-6-5-7-10-16)24-14-17-15-25-19-21-12-13-23(17)19/h15-16H,2-14H2,1H3,(H,20,22)
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n/an/a 855n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50246957
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES CN(C1CCCCC1)C(\SCC1=CSC2=NCCN12)=N\C1CCCCC1 |t:12,15|
Show InChI InChI=1S/C20H32N4S2/c1-23(17-10-6-3-7-11-17)20(22-16-8-4-2-5-9-16)26-15-18-14-25-19-21-12-13-24(18)19/h14,16-17H,2-13,15H2,1H3/b22-20-
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n/an/a 931n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Rattus norvegicus (Rat))		BDBM50246955
PNG
(CHEMBL506505 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C35H45N11O6/c36-34(37)40-15-3-7-25-30(49)44-26(8-4-16-41-35(38)39)31(50)46-29(23-12-11-21-5-1-2-6-22(21)18-23)33(52)42-19-28(48)43-27(32(51)45-25)17-20-9-13-24(47)14-10-20/h1-2,5-6,9-14,18,25-27,29,47H,3-4,7-8,15-17,19H2,(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,36,37,40)(H4,38,39,41)/t25-,26-,27+,29-/m0/s1
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n/an/a 1.44E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247095
PNG
(1-(4-tert-butylcyclohexyl)-3-cyclohexyl-2-((5,6-di...)
Show SMILES CC(C)(C)C1CCC(CC1)NC(SCC1=CSC2=NCCN12)=NC1CCCCC1 |w:22.25,t:15,18,(1.45,-6.95,;.12,-7.73,;-.66,-6.4,;.91,-9.05,;-1.2,-8.52,;-1.18,-10.05,;-2.49,-10.83,;-3.83,-10.09,;-3.86,-8.56,;-2.54,-7.77,;-5.15,-10.87,;-5.13,-12.4,;-3.79,-13.16,;-2.46,-12.37,;-1.11,-12.98,;.27,-12.28,;1.36,-13.37,;.66,-14.74,;.9,-16.27,;-.48,-16.98,;-1.58,-15.88,;-.87,-14.5,;-6.49,-13.17,;-6.49,-14.71,;-7.83,-15.47,;-7.85,-17.01,;-6.52,-17.79,;-5.18,-17.03,;-5.16,-15.48,)|
Show InChI InChI=1S/C23H38N4S2/c1-23(2,3)17-9-11-19(12-10-17)26-21(25-18-7-5-4-6-8-18)28-15-20-16-29-22-24-13-14-27(20)22/h16-19H,4-15H2,1-3H3,(H,25,26)
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n/an/a 1.53E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247059
PNG
(1-Adamantan-1-yl-3-cyclohexyl-2-(5,6-dihydro-imida...)
Show SMILES C(SC(NC12CC3CC(CC(C3)C1)C2)=NC1CCCCC1)C1=CSC2=NCCN12 |w:14.17,t:25,28,TLB:3:4:7:11.10.9,THB:5:6:9:13.4.12,5:4:7.6.11:9,12:4:7:11.10.9,12:10:7:13.5.4|
Show InChI InChI=1S/C23H34N4S2/c1-2-4-19(5-3-1)25-21(28-14-20-15-29-22-24-6-7-27(20)22)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,1-14H2,(H,25,26)
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n/an/a 1.87E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247097
PNG
(1-benzyl-3-cyclohexyl-2-((2,3,5,6-tetrahydroimidaz...)
Show SMILES C(SC(NCc1ccccc1)=NC1CCCCC1)C1CSC2=NCCN12 |w:11.12,t:23|
Show InChI InChI=1S/C20H28N4S2/c1-3-7-16(8-4-1)13-22-19(23-17-9-5-2-6-10-17)25-14-18-15-26-20-21-11-12-24(18)20/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,22,23)
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n/an/a 2.22E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 7


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CCR7 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50246957
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES CN(C1CCCCC1)C(\SCC1=CSC2=NCCN12)=N\C1CCCCC1 |t:12,15|
Show InChI InChI=1S/C20H32N4S2/c1-23(17-10-6-3-7-11-17)20(22-16-8-4-2-5-9-16)26-15-18-14-25-19-21-12-13-24(18)19/h14,16-17H,2-13,15H2,1H3/b22-20-
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n/an/a 3.58E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247013
PNG
(1,3-dicyclopentyl-2-((5,6-dihydroimidazo[2,1-b]thi...)
Show SMILES C(S\C(NC1CCCC1)=N/C1CCCC1)C1=CSC2=NCCN12 |t:17,20|
Show InChI InChI=1S/C17H26N4S2/c1-2-6-13(5-1)19-16(20-14-7-3-4-8-14)22-11-15-12-23-17-18-9-10-21(15)17/h12-14H,1-11H2,(H,19,20)
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n/an/a 3.84E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 3.86E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247096
PNG
(1-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-...)
Show SMILES C(SC(Nc1ccccc1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:10.11,t:19,22|
Show InChI InChI=1S/C19H24N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h1,3-4,7-8,14,16H,2,5-6,9-13H2,(H,21,22)
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n/an/a 5.28E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 6.78E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247126
PNG
(2-Benzo[4,5]imidazo[2,1-b]thiazol-3-ylmethyl-1,3-d...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)c1csc2nc3ccccc3n12
Show InChI InChI=1S/C23H30N4S2/c1-3-9-17(10-4-1)24-22(25-18-11-5-2-6-12-18)28-15-19-16-29-23-26-20-13-7-8-14-21(20)27(19)23/h7-8,13-14,16-18H,1-6,9-12,15H2,(H,24,25)
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n/an/a 8.12E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247099
PNG
(1,3-dicyclohexyl-2-(((E)-3-methyl-2-(methylimino)-...)
Show SMILES C\N=c1\scc(CS\C(NC2CCCCC2)=N/C2CCCCC2)n1C
Show InChI InChI=1S/C19H32N4S2/c1-20-19-23(2)17(14-25-19)13-24-18(21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H,21,22)/b20-19+
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n/an/a 9.13E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247098
PNG
(2-Benzyl-1,3-dicyclohexyl-isothiourea | CHEMBL4604...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H30N2S/c1-4-10-17(11-5-1)16-23-20(21-18-12-6-2-7-13-18)22-19-14-8-3-9-15-19/h1,4-5,10-11,18-19H,2-3,6-9,12-16H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247097
PNG
(1-benzyl-3-cyclohexyl-2-((2,3,5,6-tetrahydroimidaz...)
Show SMILES C(SC(NCc1ccccc1)=NC1CCCCC1)C1CSC2=NCCN12 |w:11.12,t:23|
Show InChI InChI=1S/C20H28N4S2/c1-3-7-16(8-4-1)13-22-19(23-17-9-5-2-6-10-17)25-14-18-15-26-20-21-11-12-24(18)20/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,22,23)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247098
PNG
(2-Benzyl-1,3-dicyclohexyl-isothiourea | CHEMBL4604...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)c1ccccc1
Show InChI InChI=1S/C20H30N2S/c1-4-10-17(11-5-1)16-23-20(21-18-12-6-2-7-13-18)22-19-14-8-3-9-15-19/h1,4-5,10-11,18-19H,2-3,6-9,12-16H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247099
PNG
(1,3-dicyclohexyl-2-(((E)-3-methyl-2-(methylimino)-...)
Show SMILES C\N=c1\scc(CS\C(NC2CCCCC2)=N/C2CCCCC2)n1C
Show InChI InChI=1S/C19H32N4S2/c1-20-19-23(2)17(14-25-19)13-24-18(21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H,21,22)/b20-19+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247126
PNG
(2-Benzo[4,5]imidazo[2,1-b]thiazol-3-ylmethyl-1,3-d...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)c1csc2nc3ccccc3n12
Show InChI InChI=1S/C23H30N4S2/c1-3-9-17(10-4-1)24-22(25-18-11-5-2-6-12-18)28-15-19-16-29-23-26-20-13-7-8-14-21(20)27(19)23/h7-8,13-14,16-18H,1-6,9-12,15H2,(H,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247096
PNG
(1-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-...)
Show SMILES C(SC(Nc1ccccc1)=NC1CCCCC1)C1=CSC2=NCCN12 |w:10.11,t:19,22|
Show InChI InChI=1S/C19H24N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h1,3-4,7-8,14,16H,2,5-6,9-13H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50247014
PNG
(2-(5,6-Dihydro-imidazo[2,1-b]thiazol-3-ylmethyl)-1...)
Show SMILES CC(C)N\C(SCC1=CSC2=NCCN12)=N\C(C)C |t:7,10|
Show InChI InChI=1S/C13H22N4S2/c1-9(2)15-12(16-10(3)4)18-7-11-8-19-13-14-5-6-17(11)13/h8-10H,5-7H2,1-4H3,(H,15,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL12 from CXCR4 in human CEM cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 1.32E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50246956
PNG
(1,3-dicyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thia...)
Show SMILES C(S\C(NC1CCCCC1)=N/C1CCCCC1)C1=CSC2=NCCN12 |t:19,22|
Show InChI InChI=1S/C19H30N4S2/c1-3-7-15(8-4-1)21-18(22-16-9-5-2-6-10-16)24-13-17-14-25-19-20-11-12-23(17)19/h14-16H,1-13H2,(H,21,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ERG in CHOK1 cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ERG in CHOK1 cells

J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%