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PubMed code 15857134

Compile data set for download or QSAR
Found 32 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))		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 4.30n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
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 8.40n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166096
PNG
(CHEMBL372874 | N-[(2S,5R,11S,14S,16aS)-14-(3-Guani...)
Show SMILES [#7]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O)\[#7]=[#6](/[#7])-[#7]
Show InChI InChI=1S/C36H45N11O6/c37-35(38)41-13-3-6-26-32(51)46-27(16-21-7-10-22-4-1-2-5-23(22)14-21)31(50)42-18-30(49)44-28(15-20-8-11-25(48)12-9-20)34(53)47-19-24(43-36(39)40)17-29(47)33(52)45-26/h1-2,4-5,7-12,14,24,26-29,48H,3,6,13,15-19H2,(H,42,50)(H,44,49)(H,45,52)(H,46,51)(H4,37,38,41)(H4,39,40,43)/t24-,26-,27-,28+,29-/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166079
PNG
(CHEMBL192183 | N-[(2R,5R,11S,14S,16aS)-14-(3-Guani...)
Show SMILES [#7]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@H](-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O)\[#7]=[#6](/[#7])-[#7]
Show InChI InChI=1S/C36H45N11O6/c37-35(38)41-13-3-6-26-32(51)46-27(16-21-7-10-22-4-1-2-5-23(22)14-21)31(50)42-18-30(49)44-28(15-20-8-11-25(48)12-9-20)34(53)47-19-24(43-36(39)40)17-29(47)33(52)45-26/h1-2,4-5,7-12,14,24,26-29,48H,3,6,13,15-19H2,(H,42,50)(H,44,49)(H,45,52)(H,46,51)(H4,37,38,41)(H4,39,40,43)/t24-,26+,27+,28-,29+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166101
PNG
(CHEMBL372422 | N-{3-[(2S,5S,11R)-14-(2-Amino-ethyl...)
Show SMILES NCCC1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C34H43N9O6/c35-14-13-26-32(48)41-25(6-3-15-38-34(36)37)31(47)43-27(18-21-7-10-22-4-1-2-5-23(22)16-21)30(46)39-19-29(45)40-28(33(49)42-26)17-20-8-11-24(44)12-9-20/h1-2,4-5,7-12,16,25-28,44H,3,6,13-15,17-19,35H2,(H,39,46)(H,40,45)(H,41,48)(H,42,49)(H,43,47)(H4,36,37,38)/t25-,26?,27-,28+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166086
PNG
(CHEMBL192594 | N-{3-[(2S,5S,11R)-14-(3-Amino-propy...)
Show SMILES NCCCC1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C35H45N9O6/c36-15-3-7-26-32(48)42-27(8-4-16-39-35(37)38)33(49)44-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(47)40-20-30(46)41-29(34(50)43-26)18-21-10-13-25(45)14-11-21/h1-2,5-6,9-14,17,26-29,45H,3-4,7-8,15-16,18-20,36H2,(H,40,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)(H4,37,38,39)/t26?,27-,28-,29+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166093
PNG
(CHEMBL193217 | N-{3-[(2S,5S,11R,14S)-14-(2-Guanidi...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C35H45N11O6/c36-34(37)40-14-3-6-25-31(50)46-27(18-21-7-10-22-4-1-2-5-23(22)16-21)30(49)42-19-29(48)43-28(17-20-8-11-24(47)12-9-20)33(52)45-26(32(51)44-25)13-15-41-35(38)39/h1-2,4-5,7-12,16,25-28,47H,3,6,13-15,17-19H2,(H,42,49)(H,43,48)(H,44,51)(H,45,52)(H,46,50)(H4,36,37,40)(H4,38,39,41)/t25-,26-,27-,28+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166080
PNG
(CHEMBL192368 | N-{4-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C37H49N11O6/c38-36(39)42-16-4-3-8-27-33(52)46-28(9-5-17-43-37(40)41)34(53)48-29(20-23-10-13-24-6-1-2-7-25(24)18-23)32(51)44-21-31(50)45-30(35(54)47-27)19-22-11-14-26(49)15-12-22/h1-2,6-7,10-15,18,27-30,49H,3-5,8-9,16-17,19-21H2,(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29-,30+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166094
PNG
(CHEMBL373155 | N-{3-[(2S,5S,11R,14S)-11-(4-Hydroxy...)
Show SMILES C[C@@H]1N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C34H42N8O6/c1-20-30(45)40-26(8-5-15-37-34(35)36)32(47)41-27(18-22-9-12-23-6-3-4-7-24(23)16-22)31(46)38-19-29(44)39-28(33(48)42(20)2)17-21-10-13-25(43)14-11-21/h3-4,6-7,9-14,16,20,26-28,43H,5,8,15,17-19H2,1-2H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H4,35,36,37)/t20-,26-,27-,28+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166108
PNG
(CHEMBL364295 | N-{3-[(3R,6S,9S,14S)-6-(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)CC[C@@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H48N10O5/c37-35(38)41-17-3-7-28-32(49)43-26(20-23-9-12-24-5-1-2-6-25(24)19-23)13-16-31(48)44-30(21-22-10-14-27(47)15-11-22)34(51)46-29(33(50)45-28)8-4-18-42-36(39)40/h1-2,5-6,9-12,14-15,19,26,28-30,47H,3-4,7-8,13,16-18,20-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/t26-,28+,29-,30-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166088
PNG
(CHEMBL191687 | N-{3-[(2S,5S,11R,14R)-11-(4-Hydroxy...)
Show SMILES C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C33H40N8O6/c1-19-29(44)40-25(7-4-14-36-33(34)35)31(46)41-26(17-21-8-11-22-5-2-3-6-23(22)15-21)30(45)37-18-28(43)39-27(32(47)38-19)16-20-9-12-24(42)13-10-20/h2-3,5-6,8-13,15,19,25-27,42H,4,7,14,16-18H2,1H3,(H,37,45)(H,38,47)(H,39,43)(H,40,44)(H,41,46)(H4,34,35,36)/t19-,25+,26+,27-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166109
PNG
(CHEMBL365952 | N-{3-[(2S,5S,11R,14R)-14-(4-Amino-b...)
Show SMILES NCCCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C36H47N9O6/c37-16-4-3-8-27-33(49)43-28(9-5-17-40-36(38)39)34(50)45-29(20-23-10-13-24-6-1-2-7-25(24)18-23)32(48)41-21-31(47)42-30(35(51)44-27)19-22-11-14-26(46)15-12-22/h1-2,6-7,10-15,18,27-30,46H,3-5,8-9,16-17,19-21,37H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,38,39,40)/t27-,28+,29+,30-/m1/s1
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n/an/a 97n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166098
PNG
(3-[(2R,5S,8S,14R)-5-(3-Guanidino-propyl)-14-(4-hyd...)
Show SMILES NC(=O)CC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C35H43N9O7/c36-29(46)14-13-26-33(50)42-25(6-3-15-39-35(37)38)32(49)44-27(18-21-7-10-22-4-1-2-5-23(22)16-21)31(48)40-19-30(47)41-28(34(51)43-26)17-20-8-11-24(45)12-9-20/h1-2,4-5,7-12,16,25-28,45H,3,6,13-15,17-19H2,(H2,36,46)(H,40,48)(H,41,47)(H,42,50)(H,43,51)(H,44,49)(H4,37,38,39)/t25-,26+,27-,28+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166105
PNG
(CHEMBL192685 | N-{3-[(2S,5S,11R,14S)-11-(4-Hydroxy...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C33H40N8O6/c1-19-29(44)40-25(7-4-14-36-33(34)35)31(46)41-26(17-21-8-11-22-5-2-3-6-23(22)15-21)30(45)37-18-28(43)39-27(32(47)38-19)16-20-9-12-24(42)13-10-20/h2-3,5-6,8-13,15,19,25-27,42H,4,7,14,16-18H2,1H3,(H,37,45)(H,38,47)(H,39,43)(H,40,44)(H,41,46)(H4,34,35,36)/t19-,25-,26-,27+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166092
PNG
(2-[(2R,5S,8S,14R)-5-(3-Guanidino-propyl)-14-(4-hyd...)
Show SMILES NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C34H41N9O7/c35-28(45)17-27-33(50)41-24(6-3-13-38-34(36)37)31(48)42-25(16-20-7-10-21-4-1-2-5-22(21)14-20)30(47)39-18-29(46)40-26(32(49)43-27)15-19-8-11-23(44)12-9-19/h1-2,4-5,7-12,14,24-27,44H,3,6,13,15-18H2,(H2,35,45)(H,39,47)(H,40,46)(H,41,50)(H,42,48)(H,43,49)(H4,36,37,38)/t24-,25-,26+,27+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166097
PNG
(CHEMBL424826 | N-{3-[(5R,11S,14S,16aR)-5-(4-Hydrox...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C35H42N8O6/c36-35(37)38-15-3-7-26-32(47)42-27(19-22-9-12-23-5-1-2-6-24(23)17-22)31(46)39-20-30(45)40-28(18-21-10-13-25(44)14-11-21)34(49)43-16-4-8-29(43)33(48)41-26/h1-2,5-6,9-14,17,26-29,44H,3-4,7-8,15-16,18-20H2,(H,39,46)(H,40,45)(H,41,48)(H,42,47)(H4,36,37,38)/t26-,27-,28+,29+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166102
PNG
(CHEMBL371993 | N-{3-[(2S,5S,11R,14R)-11-(4-Hydroxy...)
Show SMILES C[C@H]1N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C34H42N8O6/c1-20-30(45)40-26(8-5-15-37-34(35)36)32(47)41-27(18-22-9-12-23-6-3-4-7-24(23)16-22)31(46)38-19-29(44)39-28(33(48)42(20)2)17-21-10-13-25(43)14-11-21/h3-4,6-7,9-14,16,20,26-28,43H,5,8,15,17-19H2,1-2H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H4,35,36,37)/t20-,26+,27+,28-/m1/s1
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n/an/a 490n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166091
PNG
((4S,7S,10S,13R)-13-(3-Guanidino-propionylamino)-10...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(=O)NCCc1ccc(O)cc1)NC(=O)CCNC(N)=N
Show InChI InChI=1S/C37H49N11O6S2/c38-36(39)43-15-3-6-27-33(52)47-28(19-23-7-10-24-4-1-2-5-25(24)18-23)34(53)48-29(32(51)42-16-13-22-8-11-26(49)12-9-22)20-55-56-21-30(35(54)46-27)45-31(50)14-17-44-37(40)41/h1-2,4-5,7-12,18,27-30,49H,3,6,13-17,19-21H2,(H,42,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28-,29+,30-/m0/s1
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n/an/a 530n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166107
PNG
(3-[(2R,5S,8S,14R)-5-(3-Guanidino-propyl)-14-(4-hyd...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C35H42N8O8/c36-35(37)38-15-3-6-25-32(49)43-27(18-21-7-10-22-4-1-2-5-23(22)16-21)31(48)39-19-29(45)40-28(17-20-8-11-24(44)12-9-20)34(51)42-26(33(50)41-25)13-14-30(46)47/h1-2,4-5,7-12,16,25-28,44H,3,6,13-15,17-19H2,(H,39,48)(H,40,45)(H,41,50)(H,42,51)(H,43,49)(H,46,47)(H4,36,37,38)/t25-,26+,27-,28+/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166090
PNG
((R)-13-(3-Guanidino-propionylamino)-10-(3-guanidin...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O)NC(=O)CCNC(N)=N
Show InChI InChI=1S/C29H41N11O5S2/c30-24(42)21-14-46-47-15-22(37-23(41)9-11-36-29(33)34)27(45)38-19(6-3-10-35-28(31)32)25(43)39-20(26(44)40-21)13-16-7-8-17-4-1-2-5-18(17)12-16/h1-2,4-5,7-8,12,19-22H,3,6,9-11,13-15H2,(H2,30,42)(H,37,41)(H,38,45)(H,39,43)(H,40,44)(H4,31,32,35)(H4,33,34,36)/t19-,20-,21+,22-/m1/s1
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n/an/a 690n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166081
PNG
((4S,7S,10S,13R)-10-(3-Guanidino-propyl)-13-(3-guan...)
Show SMILES NC(=N)NCCCN[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C29H43N11O4S2/c30-24(41)22-15-45-46-16-23(35-11-4-12-37-29(33)34)27(44)38-20(7-3-10-36-28(31)32)25(42)39-21(26(43)40-22)14-17-8-9-18-5-1-2-6-19(18)13-17/h1-2,5-6,8-9,13,20-23,35H,3-4,7,10-12,14-16H2,(H2,30,41)(H,38,44)(H,39,42)(H,40,43)(H4,31,32,36)(H4,33,34,37)/t20-,21-,22+,23-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166099
PNG
(CHEMBL362983 | N-{3-[(Z)-(3R,6S,9S,14R)-6-(3-Guani...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)\C=C/[C@@H](Cc2ccc3ccccc3c2)NC1=O |c:35|
Show InChI InChI=1S/C36H46N10O5/c37-35(38)41-17-3-7-28-32(49)43-26(20-23-9-12-24-5-1-2-6-25(24)19-23)13-16-31(48)44-30(21-22-10-14-27(47)15-11-22)34(51)46-29(33(50)45-28)8-4-18-42-36(39)40/h1-2,5-6,9-16,19,26,28-30,47H,3-4,7-8,17-18,20-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/b16-13-/t26-,28+,29-,30-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166089
PNG
((4S,7S,10S,13R)-10-(3-Guanidino-propyl)-13-(3-guan...)
Show SMILES NC(=N)NCCCN[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C37H51N11O5S2/c38-36(39)44-15-3-7-28-33(51)47-29(20-24-8-11-25-5-1-2-6-26(25)19-24)34(52)48-31(32(50)43-18-14-23-9-12-27(49)13-10-23)22-55-54-21-30(35(53)46-28)42-16-4-17-45-37(40)41/h1-2,5-6,8-13,19,28-31,42,49H,3-4,7,14-18,20-22H2,(H,43,50)(H,46,53)(H,47,51)(H,48,52)(H4,38,39,44)(H4,40,41,45)/t28-,29-,30-,31+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166083
PNG
(CHEMBL191869 | N-{3-[(3R,6R,9S,14S)-6-(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)CC[C@@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H48N10O5/c37-35(38)41-17-3-7-28-32(49)43-26(20-23-9-12-24-5-1-2-6-25(24)19-23)13-16-31(48)44-30(21-22-10-14-27(47)15-11-22)34(51)46-29(33(50)45-28)8-4-18-42-36(39)40/h1-2,5-6,9-12,14-15,19,26,28-30,47H,3-4,7-8,13,16-18,20-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/t26-,28+,29+,30-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166084
PNG
(CHEMBL414380 | N-{3-[(Z)-(3R,6R,9S,14R)-6-(3-Guani...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)\C=C/[C@@H](Cc2ccc3ccccc3c2)NC1=O |c:35|
Show InChI InChI=1S/C36H46N10O5/c37-35(38)41-17-3-7-28-32(49)43-26(20-23-9-12-24-5-1-2-6-25(24)19-23)13-16-31(48)44-30(21-22-10-14-27(47)15-11-22)34(51)46-29(33(50)45-28)8-4-18-42-36(39)40/h1-2,5-6,9-16,19,26,28-30,47H,3-4,7-8,17-18,20-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/b16-13-/t26-,28+,29+,30-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166104
PNG
(CHEMBL191942 | N-{3-[(5R,11S,14S,16aS)-5-(4-Hydrox...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C35H42N8O6/c36-35(37)38-15-3-7-26-32(47)42-27(19-22-9-12-23-5-1-2-6-24(23)17-22)31(46)39-20-30(45)40-28(18-21-10-13-25(44)14-11-21)34(49)43-16-4-8-29(43)33(48)41-26/h1-2,5-6,9-14,17,26-29,44H,3-4,7-8,15-16,18-20H2,(H,39,46)(H,40,45)(H,41,48)(H,42,47)(H4,36,37,38)/t26-,27-,28+,29-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166078
PNG
((Z)-(2S,5S,8R,15S)-15-(3-Guanidino-propionylamino)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CC\C=C/CC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O)NC(=O)CCNC(N)=N |c:14|
Show InChI InChI=1S/C33H47N11O5/c34-28(46)23-10-3-1-2-4-11-24(41-27(45)15-17-40-33(37)38)29(47)43-25(12-7-16-39-32(35)36)30(48)44-26(31(49)42-23)19-20-13-14-21-8-5-6-9-22(21)18-20/h1-2,5-6,8-9,13-14,18,23-26H,3-4,7,10-12,15-17,19H2,(H2,34,46)(H,41,45)(H,42,49)(H,43,47)(H,44,48)(H4,35,36,39)(H4,37,38,40)/b2-1-/t23-,24+,25+,26+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166095
PNG
((4S,7S,10S,13R)-13-(3-Guanidino-propionylamino)-10...)
Show SMILES CN1[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CSSC[C@H](NC(=O)CCNC(N)=N)C1=O)C(N)=O
Show InChI InChI=1S/C30H43N11O5S2/c1-41-23(7-4-11-36-29(32)33)27(45)39-20(14-17-8-9-18-5-2-3-6-19(18)13-17)26(44)40-21(25(31)43)15-47-48-16-22(28(41)46)38-24(42)10-12-37-30(34)35/h2-3,5-6,8-9,13,20-23H,4,7,10-12,14-16H2,1H3,(H2,31,43)(H,38,42)(H,39,45)(H,40,44)(H4,32,33,36)(H4,34,35,37)/t20-,21+,22-,23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166085
PNG
((4S,7S,10S,13R)-13-(3-Guanidino-propionylamino)-10...)
Show SMILES CN1[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CSSC[C@H](NC(=O)CCNC(N)=N)C1=O)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C38H51N11O6S2/c1-49-31(7-4-16-44-37(39)40)35(54)47-28(20-24-8-11-25-5-2-3-6-26(25)19-24)34(53)48-29(33(52)43-17-14-23-9-12-27(50)13-10-23)21-56-57-22-30(36(49)55)46-32(51)15-18-45-38(41)42/h2-3,5-6,8-13,19,28-31,50H,4,7,14-18,20-22H2,1H3,(H,43,52)(H,46,51)(H,47,54)(H,48,53)(H4,39,40,44)(H4,41,42,45)/t28-,29+,30-,31-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166100
PNG
((Z)-(2S,5S,8R,14S)-14-(3-Guanidino-propionylamino)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](C\C=C/CC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O)NC(=O)CCNC(N)=N |c:13|
Show InChI InChI=1S/C32H45N11O5/c33-27(45)22-9-2-1-3-10-23(40-26(44)14-16-39-32(36)37)28(46)42-24(11-6-15-38-31(34)35)29(47)43-25(30(48)41-22)18-19-12-13-20-7-4-5-8-21(20)17-19/h1,3-5,7-8,12-13,17,22-25H,2,6,9-11,14-16,18H2,(H2,33,45)(H,40,44)(H,41,48)(H,42,46)(H,43,47)(H4,34,35,38)(H4,36,37,39)/b3-1-/t22-,23+,24+,25+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166103
PNG
((Z)-(2S,5S,8R,13S)-13-(3-Guanidino-propionylamino)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CC=CC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O)NC(=O)CCNC(N)=N |w:13.12|
Show InChI InChI=1S/C31H43N11O5/c32-26(44)21-8-3-4-9-22(39-25(43)13-15-38-31(35)36)27(45)41-23(10-5-14-37-30(33)34)28(46)42-24(29(47)40-21)17-18-11-12-19-6-1-2-7-20(19)16-18/h1-4,6-7,11-12,16,21-24H,5,8-10,13-15,17H2,(H2,32,44)(H,39,43)(H,40,47)(H,41,45)(H,42,46)(H4,33,34,37)(H4,35,36,38)/t21-,22+,23+,24+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50166082
PNG
((Z)-(2S,5S,8R,13S)-13-(3-Guanidino-propionylamino)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CC=CC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(=O)NCCc1ccc(O)cc1)NC(=O)CCNC(N)=N |w:13.12|
Show InChI InChI=1S/C39H51N11O6/c40-38(41)45-19-5-10-31-36(55)50-32(23-25-11-14-26-6-1-2-7-27(26)22-25)37(56)48-29(34(53)44-20-17-24-12-15-28(51)16-13-24)8-3-4-9-30(35(54)49-31)47-33(52)18-21-46-39(42)43/h1-4,6-7,11-16,22,29-32,51H,5,8-10,17-21,23H2,(H,44,53)(H,47,52)(H,48,56)(H,49,54)(H,50,55)(H4,40,41,45)(H4,42,43,46)/t29-,30+,31+,32+/m1/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM

J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%