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PubMed code 27939345

Compile data set for download or QSAR
Found 22 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))		BDBM50207529
PNG
(CHEMBL3933958)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-6-21-24(36)33(13-10-17-7-8-18-4-1-2-5-19(18)14-17)15-22-34(21)23(35)20(16-37-22)9-12-32-26(29)30/h1-2,4-5,7-8,14,20-22H,3,6,9-13,15-16H2,(H4,27,28,31)(H4,29,30,32)/t20-,21+,22-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207532
PNG
(CHEMBL3939235)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-9-23-26(38)35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)17-24-36(23)25(37)22(18-39-24)8-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23-,24-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207538
PNG
(CHEMBL3931202)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-9-23-26(38)35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)17-24-36(23)25(37)22(18-39-24)8-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23+,24-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207533
PNG
(CHEMBL3956669)
Show SMILES NC(=N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3Br)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r|
Show InChI InChI=1S/C26H35BrN8O2S/c27-22-17(10-9-16-5-1-2-7-19(16)22)13-34-14-21-35(20(24(34)37)8-4-12-33-26(30)31)23(36)18(15-38-21)6-3-11-32-25(28)29/h1-2,5,7,9-10,18,20-21H,3-4,6,8,11-15H2,(H4,28,29,32)(H4,30,31,33)/t18?,20-,21?/m0/s1
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n/an/an/an/a 6.10E+4n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207534
PNG
(CHEMBL3957870)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-8-22-18-39-24-17-35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)26(38)23(36(24)25(22)37)9-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23-,24-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207535
PNG
(CHEMBL3902257)
Show SMILES NC(=N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-7-20-16-37-22-15-33(14-17-9-10-18-5-1-2-6-19(18)13-17)24(36)21(34(22)23(20)35)8-4-12-32-26(29)30/h1-2,5-6,9-10,13,20-22H,3-4,7-8,11-12,14-16H2,(H4,27,28,31)(H4,29,30,32)/t20?,21-,22?/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207538
PNG
(CHEMBL3931202)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-9-23-26(38)35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)17-24-36(23)25(37)22(18-39-24)8-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23+,24-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207535
PNG
(CHEMBL3902257)
Show SMILES NC(=N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-7-20-16-37-22-15-33(14-17-9-10-18-5-1-2-6-19(18)13-17)24(36)21(34(22)23(20)35)8-4-12-32-26(29)30/h1-2,5-6,9-10,13,20-22H,3-4,7-8,11-12,14-16H2,(H4,27,28,31)(H4,29,30,32)/t20?,21-,22?/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207536
PNG
(CHEMBL3929127)
Show SMILES NC(=N)NCCCC1CSC2CN(Cc3cccc4ccccc34)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-12-4-9-19-16-37-22-15-33(14-18-8-3-7-17-6-1-2-10-20(17)18)24(36)21(34(22)23(19)35)11-5-13-32-26(29)30/h1-3,6-8,10,19,21-22H,4-5,9,11-16H2,(H4,27,28,31)(H4,29,30,32)/t19?,21-,22?/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207537
PNG
(CHEMBL3911275)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-4-3-7-22-25(37)34(14-11-18-8-9-19-5-1-2-6-20(19)15-18)16-23-35(22)24(36)21(17-38-23)10-13-33-27(30)31/h1-2,5-6,8-9,15,21-23H,3-4,7,10-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22+,23-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207530
PNG
(CHEMBL3930236)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-4-3-7-22-25(37)34(14-11-18-8-9-19-5-1-2-6-20(19)15-18)16-23-35(22)24(36)21(17-38-23)10-13-33-27(30)31/h1-2,5-6,8-9,15,21-23H,3-4,7,10-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22-,23-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207531
PNG
(CHEMBL3897010)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-6-21-24(36)33(13-10-17-7-8-18-4-1-2-5-19(18)14-17)15-22-34(21)23(35)20(16-37-22)9-12-32-26(29)30/h1-2,4-5,7-8,14,20-22H,3,6,9-13,15-16H2,(H4,27,28,31)(H4,29,30,32)/t20-,21-,22-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207532
PNG
(CHEMBL3939235)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-9-23-26(38)35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)17-24-36(23)25(37)22(18-39-24)8-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23-,24-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207531
PNG
(CHEMBL3897010)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-6-21-24(36)33(13-10-17-7-8-18-4-1-2-5-19(18)14-17)15-22-34(21)23(35)20(16-37-22)9-12-32-26(29)30/h1-2,4-5,7-8,14,20-22H,3,6,9-13,15-16H2,(H4,27,28,31)(H4,29,30,32)/t20-,21-,22-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207534
PNG
(CHEMBL3957870)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-8-22-18-39-24-17-35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)26(38)23(36(24)25(22)37)9-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23-,24-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207536
PNG
(CHEMBL3929127)
Show SMILES NC(=N)NCCCC1CSC2CN(Cc3cccc4ccccc34)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-12-4-9-19-16-37-22-15-33(14-18-8-3-7-17-6-1-2-10-20(17)18)24(36)21(34(22)23(19)35)11-5-13-32-26(29)30/h1-3,6-8,10,19,21-22H,4-5,9,11-16H2,(H4,27,28,31)(H4,29,30,32)/t19?,21-,22?/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207529
PNG
(CHEMBL3933958)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-6-21-24(36)33(13-10-17-7-8-18-4-1-2-5-19(18)14-17)15-22-34(21)23(35)20(16-37-22)9-12-32-26(29)30/h1-2,4-5,7-8,14,20-22H,3,6,9-13,15-16H2,(H4,27,28,31)(H4,29,30,32)/t20-,21+,22-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207528
PNG
(CHEMBL3925060)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-8-22-18-39-24-17-35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)26(38)23(36(24)25(22)37)9-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23+,24-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207537
PNG
(CHEMBL3911275)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-4-3-7-22-25(37)34(14-11-18-8-9-19-5-1-2-6-20(19)15-18)16-23-35(22)24(36)21(17-38-23)10-13-33-27(30)31/h1-2,5-6,8-9,15,21-23H,3-4,7,10-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22+,23-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207530
PNG
(CHEMBL3930236)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCCNC(N)=N)N1C(=O)[C@@H](CCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-4-3-7-22-25(37)34(14-11-18-8-9-19-5-1-2-6-20(19)15-18)16-23-35(22)24(36)21(17-38-23)10-13-33-27(30)31/h1-2,5-6,8-9,15,21-23H,3-4,7,10-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22-,23-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207528
PNG
(CHEMBL3925060)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C28H40N8O2S/c29-27(30)33-13-4-3-8-22-18-39-24-17-35(15-12-19-10-11-20-6-1-2-7-21(20)16-19)26(38)23(36(24)25(22)37)9-5-14-34-28(31)32/h1-2,6-7,10-11,16,22-24H,3-5,8-9,12-15,17-18H2,(H4,29,30,33)(H4,31,32,34)/t22-,23+,24-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50207533
PNG
(CHEMBL3956669)
Show SMILES NC(=N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3Br)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r|
Show InChI InChI=1S/C26H35BrN8O2S/c27-22-17(10-9-16-5-1-2-7-19(16)22)13-34-14-21-35(20(24(34)37)8-4-12-33-26(30)31)23(36)18(15-38-21)6-3-11-32-25(28)29/h1-2,5,7,9-10,18,20-21H,3-4,6,8,11-15H2,(H4,28,29,32)(H4,30,31,33)/t18?,20-,21?/m0/s1
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n/an/an/an/a 6.17E+4n/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...

Bioorg Med Chem 25: 646-657 (2017)


Article DOI: 10.1016/j.bmc.2016.11.036
BindingDB Entry DOI: 10.7270/Q2RV0QPQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%