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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'fossen' and Initial = 't'   
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
Myeloblastin


(Homo sapiens (Human))
BDBM50031630
PNG
(CHEMBL3359765)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |r|
Show InChI InChI=1S/C54H71N13O19/c1-6-9-36(60-52(80)40(26-45(73)74)63-48(76)29(5)59-54(82)46(27(2)3)65-49(77)33-10-7-8-11-34(33)55)42(69)22-28(4)47(75)62-39(25-44(71)72)53(81)64-38(23-30-12-15-32(68)16-13-30)51(79)61-37(18-19-43(56)70)50(78)58-21-20-57-35-17-14-31(66(83)84)24-41(35)67(85)86/h7-8,10-17,24,27-29,36-40,46,57,68H,6,9,18-23,25-26,55H2,1-5H3,(H2,56,70)(H,58,78)(H,59,82)(H,60,80)(H,61,79)(H,62,75)(H,63,76)(H,64,81)(H,65,77)(H,71,72)(H,73,74)/t28-,29+,36+,37+,38+,39+,40+,46+/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using keto-D-DY-FRET as substrate


J Med Chem 57: 9396-408 (2014)


Article DOI: 10.1021/jm500782s
BindingDB Entry DOI: 10.7270/Q2VQ349F
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50166106
PNG
(CHEMBL436283 | 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]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27+,28+,29-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50031630
PNG
(CHEMBL3359765)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |r|
Show InChI InChI=1S/C54H71N13O19/c1-6-9-36(60-52(80)40(26-45(73)74)63-48(76)29(5)59-54(82)46(27(2)3)65-49(77)33-10-7-8-11-34(33)55)42(69)22-28(4)47(75)62-39(25-44(71)72)53(81)64-38(23-30-12-15-32(68)16-13-30)51(79)61-37(18-19-43(56)70)50(78)58-21-20-57-35-17-14-31(66(83)84)24-41(35)67(85)86/h7-8,10-17,24,27-29,36-40,46,57,68H,6,9,18-23,25-26,55H2,1-5H3,(H2,56,70)(H,58,78)(H,59,82)(H,60,80)(H,61,79)(H,62,75)(H,63,76)(H,64,81)(H,65,77)(H,71,72)(H,73,74)/t28-,29+,36+,37+,38+,39+,40+,46+/m1/s1
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n/an/a 530n/an/an/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using keto-D-DY-FRET as substrate after 30 mins by HPLC analysis


J Med Chem 57: 9396-408 (2014)


Article DOI: 10.1021/jm500782s
BindingDB Entry DOI: 10.7270/Q2VQ349F
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100598
PNG
(CHEMBL2031844)
Show SMILES C[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(CNC(=O)c2ccc(cc2)C(F)(F)F)cc1)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C34H35F3N6O3/c1-21(27-9-4-7-23-6-2-3-8-28(23)27)42-32(46)29(10-5-19-40-33(38)39)43-31(45)25-13-11-22(12-14-25)20-41-30(44)24-15-17-26(18-16-24)34(35,36)37/h2-4,6-9,11-18,21,29H,5,10,19-20H2,1H3,(H,41,44)(H,42,46)(H,43,45)(H4,38,39,40)/t21-,29+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50031630
PNG
(CHEMBL3359765)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |r|
Show InChI InChI=1S/C54H71N13O19/c1-6-9-36(60-52(80)40(26-45(73)74)63-48(76)29(5)59-54(82)46(27(2)3)65-49(77)33-10-7-8-11-34(33)55)42(69)22-28(4)47(75)62-39(25-44(71)72)53(81)64-38(23-30-12-15-32(68)16-13-30)51(79)61-37(18-19-43(56)70)50(78)58-21-20-57-35-17-14-31(66(83)84)24-41(35)67(85)86/h7-8,10-17,24,27-29,36-40,46,57,68H,6,9,18-23,25-26,55H2,1-5H3,(H2,56,70)(H,58,78)(H,59,82)(H,60,80)(H,61,79)(H,62,75)(H,63,76)(H,64,81)(H,65,77)(H,71,72)(H,73,74)/t28-,29+,36+,37+,38+,39+,40+,46+/m1/s1
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n/an/a 1.91E+3n/an/an/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using D-DY-FRET as substrate after 30 mins by HPLC analysis


J Med Chem 57: 9396-408 (2014)


Article DOI: 10.1021/jm500782s
BindingDB Entry DOI: 10.7270/Q2VQ349F
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50031631
PNG
(CHEMBL3359767)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |r|
Show InChI InChI=1S/C52H77N17O17/c1-6-10-33(62-50(81)37(25-41(55)72)66-45(76)28(5)61-51(82)43(26(2)3)67-46(77)30-11-7-8-12-31(30)53)39(70)23-27(4)44(75)63-36(17-19-42(73)74)49(80)64-34(13-9-20-60-52(56)57)48(79)65-35(16-18-40(54)71)47(78)59-22-21-58-32-15-14-29(68(83)84)24-38(32)69(85)86/h7-8,11-12,14-15,24,26-28,33-37,43,58H,6,9-10,13,16-23,25,53H2,1-5H3,(H2,54,71)(H2,55,72)(H,59,78)(H,61,82)(H,62,81)(H,63,75)(H,64,80)(H,65,79)(H,66,76)(H,67,77)(H,73,74)(H4,56,57,60)/t27-,28+,33+,34+,35+,36+,37+,43+/m1/s1
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n/an/a 1.04E+4n/an/an/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using D-DY-FRET as substrate after 30 mins by HPLC analysis


J Med Chem 57: 9396-408 (2014)


Article DOI: 10.1021/jm500782s
BindingDB Entry DOI: 10.7270/Q2VQ349F
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100611
PNG
(CHEMBL3357471)
Show SMILES NC(=N)NCCCC[C@H]1C=C[C@H](CCc2ccc3ccccc3c2)N(CCCCNC(N)=N)C1=O |r,c:9|
Show InChI InChI=1S/C27H39N7O/c28-26(29)32-16-4-3-8-22-13-15-24(34(25(22)35)18-6-5-17-33-27(30)31)14-11-20-10-12-21-7-1-2-9-23(21)19-20/h1-2,7,9-10,12-13,15,19,22,24H,3-6,8,11,14,16-18H2,(H4,28,29,32)(H4,30,31,33)/t22-,24-/m0/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
Myeloblastin


(Homo sapiens (Human))
BDBM50171289
PNG
(Benzenemethanesulfonyl fluoride | CHEMBL190503 | P...)
Show SMILES FS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
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n/an/a 1.92E+4n/an/an/an/an/an/a



University of Bergen

Curated by ChEMBL


Assay Description
Inhibition of human PR3 using D-DY-FRET as substrate after 30 mins by HPLC analysis


J Med Chem 57: 9396-408 (2014)


Article DOI: 10.1021/jm500782s
BindingDB Entry DOI: 10.7270/Q2VQ349F
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100607
PNG
(CHEMBL3325468)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20-,22-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100608
PNG
(CHEMBL3327374)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20+,22-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100609
PNG
(CHEMBL3327375)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22-,23-/m0/s1
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n/an/an/an/a 8.00E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100610
PNG
(CHEMBL3327376)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22+,23-/m1/s1
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n/an/an/an/a 6.40E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27+,28+,29-/m1/s1
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n/an/an/an/a 525n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100599
PNG
(CHEMBL3327366)
Show SMILES NC(=N)NCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H36N8O2/c25-23(26)30-13-4-3-9-21(33)32-20(8-5-14-31-24(27)28)22(34)29-15-12-17-10-11-18-6-1-2-7-19(18)16-17/h1-2,6-7,10-11,16,20H,3-5,8-9,12-15H2,(H,29,34)(H,32,33)(H4,25,26,30)(H4,27,28,31)/t20-/m0/s1
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n/an/an/an/a 5.75E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100600
PNG
(CHEMBL3327367)
Show SMILES CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O |r|
Show InChI InChI=1S/C27H40N10O4/c1-16(38)35-20(8-4-12-33-26(29)30)24(40)36-21(9-5-13-34-27(31)32)25(41)37-22(23(28)39)15-17-10-11-18-6-2-3-7-19(18)14-17/h2-3,6-7,10-11,14,20-22H,4-5,8-9,12-13,15H2,1H3,(H2,28,39)(H,35,38)(H,36,40)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21+,22+/m1/s1
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n/an/an/an/a 8.51E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100601
PNG
(CHEMBL3327368)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C29H41N11O5/c30-28(31)34-11-3-7-20-26(44)39-21(8-4-12-35-29(32)33)27(45)40-22(25(43)37-15-23(41)36-16-24(42)38-20)14-17-9-10-18-5-1-2-6-19(18)13-17/h1-2,5-6,9-10,13,20-22H,3-4,7-8,11-12,14-16H2,(H,36,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)(H4,30,31,34)(H4,32,33,35)/t20-,21+,22+/m1/s1
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n/an/an/an/a 4.37E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100602
PNG
(CHEMBL3327369)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C30H44N10O4/c31-29(32)36-15-5-9-22-27(43)39-23(10-6-16-37-30(33)34)28(44)40-24(26(42)35-14-4-3-11-25(41)38-22)18-19-12-13-20-7-1-2-8-21(20)17-19/h1-2,7-8,12-13,17,22-24H,3-6,9-11,14-16,18H2,(H,35,42)(H,38,41)(H,39,43)(H,40,44)(H4,31,32,36)(H4,33,34,37)/t22-,23+,24+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100603
PNG
(CHEMBL3327370)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C31H46N10O4/c32-30(33)37-16-6-10-23-28(44)40-24(11-7-17-38-31(34)35)29(45)41-25(27(43)36-15-5-1-2-12-26(42)39-23)19-20-13-14-21-8-3-4-9-22(21)18-20/h3-4,8-9,13-14,18,23-25H,1-2,5-7,10-12,15-17,19H2,(H,36,43)(H,39,42)(H,40,44)(H,41,45)(H4,32,33,37)(H4,34,35,38)/t23-,24+,25+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100604
PNG
(CHEMBL3327371)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C29H42N10O4/c30-28(31)35-14-3-8-21-26(42)38-22(9-4-15-36-29(32)33)27(43)39-23(25(41)34-13-5-10-24(40)37-21)17-18-11-12-19-6-1-2-7-20(19)16-18/h1-2,6-7,11-12,16,21-23H,3-5,8-10,13-15,17H2,(H,34,41)(H,37,40)(H,38,42)(H,39,43)(H4,30,31,35)(H4,32,33,36)/t21-,22+,23+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
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))
BDBM50100606
PNG
(CHEMBL3327373)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C27H38N10O4/c28-26(29)32-11-3-7-19-24(40)36-20(8-4-12-33-27(30)31)25(41)37-21(23(39)34-15-22(38)35-19)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,9-10,13,19-21H,3-4,7-8,11-12,14-15H2,(H,34,39)(H,35,38)(H,36,40)(H,37,41)(H4,28,29,32)(H4,30,31,33)/t19-,20+,21+/m1/s1
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n/an/an/an/a 6.03E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100607
PNG
(CHEMBL3325468)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20-,22-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100608
PNG
(CHEMBL3327374)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CS2)NC(=O)CNC(N)=N |r|
Show InChI InChI=1S/C26H35N9O3S/c27-25(28)31-10-3-6-20-24(38)34(11-9-16-7-8-17-4-1-2-5-18(17)12-16)14-22-35(20)23(37)19(15-39-22)33-21(36)13-32-26(29)30/h1-2,4-5,7-8,12,19-20,22H,3,6,9-11,13-15H2,(H,33,36)(H4,27,28,31)(H4,29,30,32)/t19-,20+,22-/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100609
PNG
(CHEMBL3327375)
Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22-,23-/m0/s1
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n/an/an/an/a 7.94E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100610
PNG
(CHEMBL3327376)
Show SMILES [H][C@@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@H](CCCNC(N)=N)CS2 |r|
Show InChI InChI=1S/C27H38N8O2S/c28-26(29)32-12-3-7-21-17-38-23-16-34(14-11-18-9-10-19-5-1-2-6-20(19)15-18)25(37)22(35(23)24(21)36)8-4-13-33-27(30)31/h1-2,5-6,9-10,15,21-23H,3-4,7-8,11-14,16-17H2,(H4,28,29,32)(H4,30,31,33)/t21-,22+,23-/m1/s1
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n/an/an/an/a 6.31E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
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))
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))
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))
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))
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
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
BDBM50100606
PNG
(CHEMBL3327373)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C27H38N10O4/c28-26(29)32-11-3-7-19-24(40)36-20(8-4-12-33-27(30)31)25(41)37-21(23(39)34-15-22(38)35-19)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,9-10,13,19-21H,3-4,7-8,11-12,14-15H2,(H,34,39)(H,35,38)(H,36,40)(H,37,41)(H4,28,29,32)(H4,30,31,33)/t19-,20+,21+/m1/s1
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n/an/an/an/a 6.00E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100605
PNG
(CHEMBL3327372)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C28H40N10O4/c29-27(30)34-12-3-7-20-25(41)37-21(8-4-13-35-28(31)32)26(42)38-22(24(40)33-14-11-23(39)36-20)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-2,5-6,9-10,15,20-22H,3-4,7-8,11-14,16H2,(H,33,40)(H,36,39)(H,37,41)(H,38,42)(H4,29,30,34)(H4,31,32,35)/t20-,21+,22+/m1/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100604
PNG
(CHEMBL3327371)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)CCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C29H42N10O4/c30-28(31)35-14-3-8-21-26(42)38-22(9-4-15-36-29(32)33)27(43)39-23(25(41)34-13-5-10-24(40)37-21)17-18-11-12-19-6-1-2-7-20(19)16-18/h1-2,6-7,11-12,16,21-23H,3-5,8-10,13-15,17H2,(H,34,41)(H,37,40)(H,38,42)(H,39,43)(H4,30,31,35)(H4,32,33,36)/t21-,22+,23+/m1/s1
PDB

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antibodypedia
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Article
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
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