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Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'våbenø' and Initial = 'j'   
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
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139892
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
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180n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139894
PNG
(((S)-2-Amino-3-phenyl-propionylamino)-acetic acid ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
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200n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139890
PNG
((S)-5-Amino-4-oxo-6-phenyl-hexanoic acid | CHEMBL1...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C12H15NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
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400n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152064
PNG
(2-(3-Amino-4-methyl-2-oxo-pentyl)-succinic acid 4-...)
Show SMILES CC(C)[C@H](N)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C17H23NO5/c1-11(2)16(18)14(19)8-13(17(21)22)9-15(20)23-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
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1.90E+4n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139893
PNG
((E)-(S)-5-Amino-4-(S)-hydroxy-6-phenyl-hex-2-enoic...)
Show SMILES N[C@@H](Cc1ccccc1)[C@@H](O)\C=C\C(O)=O
Show InChI InChI=1S/C12H15NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-7,10-11,14H,8,13H2,(H,15,16)/b7-6+/t10-,11-/m0/s1
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3.98E+4n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]-Gly-Sar uptake


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152062
PNG
(2-(3-Amino-2-oxo-4-phenyl-butyl)-succinic acid 4-b...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H23NO5/c22-18(11-15-7-3-1-4-8-15)19(23)12-17(21(25)26)13-20(24)27-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14,22H2,(H,25,26)/t17-,18-/m0/s1
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6.80E+4n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152063
PNG
(5-Amino-6-methyl-4-oxo-heptanoic acid benzyl ester...)
Show SMILES CC(C)[C@H](N)C(=O)CCC(=O)OCc1ccccc1
Show InChI InChI=1S/C15H21NO3/c1-11(2)15(16)13(17)8-9-14(18)19-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10,16H2,1-2H3/t15-/m0/s1
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1.33E+5n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152065
PNG
(3-Amino-4-oxo-heptanedioic acid 1-benzyl ester | C...)
Show SMILES NC(CC(=O)OCc1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C14H17NO5/c15-11(12(16)6-7-13(17)18)8-14(19)20-9-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,17,18)
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4.17E+5n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152066
PNG
(5-Amino-4-oxo-6-phenyl-hexanoic acid benzyl ester ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)CCC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H21NO3/c20-17(13-15-7-3-1-4-8-15)18(21)11-12-19(22)23-14-16-9-5-2-6-10-16/h1-10,17H,11-14,20H2/t17-/m0/s1
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9.05E+5n/an/an/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Affinity for hPEPT1 in mature Caco-2 cell monolayers using [14C]-Gly-Sar


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139892
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Concentration required to inhibit the maximum [14C]-Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139894
PNG
(((S)-2-Amino-3-phenyl-propionylamino)-acetic acid ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Concentration required to inhibit the maximum [14C]-Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139890
PNG
((S)-5-Amino-4-oxo-6-phenyl-hexanoic acid | CHEMBL1...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C12H15NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Concentration required to inhibit the maximum [14C]-Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152064
PNG
(2-(3-Amino-4-methyl-2-oxo-pentyl)-succinic acid 4-...)
Show SMILES CC(C)[C@H](N)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C17H23NO5/c1-11(2)16(18)14(19)8-13(17(21)22)9-15(20)23-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Inhibition of [14C]-Gly-Sar transport by hPEPT1 in Caco-2 cell monolayers


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50139893
PNG
((E)-(S)-5-Amino-4-(S)-hydroxy-6-phenyl-hex-2-enoic...)
Show SMILES N[C@@H](Cc1ccccc1)[C@@H](O)\C=C\C(O)=O
Show InChI InChI=1S/C12H15NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-7,10-11,14H,8,13H2,(H,15,16)/b7-6+/t10-,11-/m0/s1
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n/an/a 4.05E+4n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Concentration required to inhibit the maximum [14C]-Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells


J Med Chem 47: 1060-9 (2004)


Article DOI: 10.1021/jm031022+
BindingDB Entry DOI: 10.7270/Q2DF6QMV
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152062
PNG
(2-(3-Amino-2-oxo-4-phenyl-butyl)-succinic acid 4-b...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H23NO5/c22-18(11-15-7-3-1-4-8-15)19(23)12-17(21(25)26)13-20(24)27-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14,22H2,(H,25,26)/t17-,18-/m0/s1
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n/an/a 6.90E+4n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Inhibition of [14C]-Gly-Sar transport by hPEPT1 in Caco-2 cell monolayers


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152063
PNG
(5-Amino-6-methyl-4-oxo-heptanoic acid benzyl ester...)
Show SMILES CC(C)[C@H](N)C(=O)CCC(=O)OCc1ccccc1
Show InChI InChI=1S/C15H21NO3/c1-11(2)15(16)13(17)8-9-14(18)19-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10,16H2,1-2H3/t15-/m0/s1
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n/an/a 1.34E+5n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Inhibition of [14C]-Gly-Sar transport by hPEPT1 in Caco-2 cell monolayers


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152065
PNG
(3-Amino-4-oxo-heptanedioic acid 1-benzyl ester | C...)
Show SMILES NC(CC(=O)OCc1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C14H17NO5/c15-11(12(16)6-7-13(17)18)8-14(19)20-9-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,17,18)
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n/an/a 4.22E+5n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Inhibition of [14C]-Gly-Sar transport by hPEPT1 in Caco-2 cell monolayers


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50152066
PNG
(5-Amino-4-oxo-6-phenyl-hexanoic acid benzyl ester ...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)CCC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H21NO3/c20-17(13-15-7-3-1-4-8-15)18(21)11-12-19(22)23-14-16-9-5-2-6-10-16/h1-10,17H,11-14,20H2/t17-/m0/s1
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n/an/a 9.15E+5n/an/an/an/an/an/a



University of Tromsø

Curated by ChEMBL


Assay Description
Inhibition of [14C]-Gly-Sar transport by hPEPT1 in Caco-2 cell monolayers


J Med Chem 47: 4755-65 (2004)


Article DOI: 10.1021/jm040780c
BindingDB Entry DOI: 10.7270/Q2WM1CWG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398991
PNG
(CHEMBL2179708)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#7])cc2)-[#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/C39H45N9O6/c40-28-13-8-23(9-14-28)20-33-38(54)46-30(6-3-17-43-39(41)42)36(52)47-31(21-25-7-12-26-4-1-2-5-27(26)18-25)35(51)44-22-34(50)45-32(37(53)48-33)19-24-10-15-29(49)16-11-24/h1-2,4-5,7-16,18,30-33,49H,3,6,17,19-22,40H2,(H,44,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 1.48E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398992
PNG
(CHEMBL2180086)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#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/C39H44N8O6/c40-39(41)42-18-6-11-30-36(51)46-31(22-26-12-15-27-9-4-5-10-28(27)19-26)35(50)43-23-34(49)44-32(21-25-13-16-29(48)17-14-25)37(52)47-33(38(53)45-30)20-24-7-2-1-3-8-24/h1-5,7-10,12-17,19,30-33,48H,6,11,18,20-23H2,(H,43,50)(H,44,49)(H,45,53)(H,46,51)(H,47,52)(H4,40,41,42)/t30-,31-,32+,33-/m0/s1
PDB

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n/an/an/an/a 7.24E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398993
PNG
(CHEMBL2180085)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
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/an/an/a 661n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398994
PNG
(CHEMBL2180084)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#7](-[#6]-[#6]2)-[#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/C37H47N11O6/c38-35(39)42-15-3-6-27-32(52)45-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(51)43-21-30(50)44-29(19-22-8-11-26(49)12-9-22)33(53)47-37(34(54)46-27)13-16-48(17-14-37)36(40)41/h1-2,4-5,7-12,18,27-29,49H,3,6,13-17,19-21H2,(H3,40,41)(H,43,51)(H,44,50)(H,45,52)(H,46,54)(H,47,53)(H4,38,39,42)/t27-,28-,29+/m0/s1
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n/an/an/an/a 257n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398995
PNG
(CHEMBL2180083)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#7]-[#6]-[#6]2)[#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/C36H45N9O6/c37-35(38)40-15-3-6-27-32(49)43-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(48)41-21-30(47)42-29(19-22-8-11-26(46)12-9-22)33(50)45-36(34(51)44-27)13-16-39-17-14-36/h1-2,4-5,7-12,18,27-29,39,46H,3,6,13-17,19-21H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,37,38,40)/t27-,28-,29+/m0/s1
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n/an/an/an/a 562n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398996
PNG
(CHEMBL2180082)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#6]-[#6]-[#6]2)[#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/C37H46N8O6/c38-36(39)40-18-6-9-28-33(49)43-29(21-24-10-13-25-7-2-3-8-26(25)19-24)32(48)41-22-31(47)42-30(20-23-11-14-27(46)15-12-23)34(50)45-37(35(51)44-28)16-4-1-5-17-37/h2-3,7-8,10-15,19,28-30,46H,1,4-6,9,16-18,20-22H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,38,39,40)/t28-,29-,30+/m0/s1
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n/an/an/an/a 5.37E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398997
PNG
(CHEMBL2180081)
Show SMILES [#6]-[#6@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
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
PDB

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n/an/an/an/a 1.95E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398998
PNG
(CHEMBL2180080)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
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/an/an/a 1.86E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398999
PNG
(CHEMBL2180079)
Show SMILES [#6]C1([#6])[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]1=O |r|
Show InChI InChI=1S/C34H42N8O6/c1-34(2)32(48)41-25(8-5-15-37-33(35)36)30(46)40-26(18-21-9-12-22-6-3-4-7-23(22)16-21)29(45)38-19-28(44)39-27(31(47)42-34)17-20-10-13-24(43)14-11-20/h3-4,6-7,9-14,16,25-27,43H,5,8,15,17-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)(H4,35,36,37)/t25-,26-,27+/m0/s1
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n/an/an/an/a 3.55E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399000
PNG
(CHEMBL2180078)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#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/C32H38N8O6/c33-32(34)35-13-3-6-24-31(46)40-26(16-20-7-10-21-4-1-2-5-22(21)14-20)30(45)37-18-28(43)39-25(29(44)36-17-27(42)38-24)15-19-8-11-23(41)12-9-19/h1-2,4-5,7-12,14,24-26,41H,3,6,13,15-18H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,33,34,35)/t24-,25+,26-/m0/s1
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n/an/an/an/a 3.63E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399001
PNG
(CHEMBL2180077)
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-/m1/s1
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n/an/an/an/a 776n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398990
PNG
(CHEMBL2179709)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(cc2)\[#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/C40H47N11O6/c41-39(42)45-17-3-6-30-36(55)50-31(21-25-7-12-26-4-1-2-5-27(26)18-25)35(54)46-22-34(53)48-32(19-24-10-15-29(52)16-11-24)37(56)51-33(38(57)49-30)20-23-8-13-28(14-9-23)47-40(43)44/h1-2,4-5,7-16,18,30-33,52H,3,6,17,19-22H2,(H,46,54)(H,48,53)(H,49,57)(H,50,55)(H,51,56)(H4,41,42,45)(H4,43,44,47)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 676n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398987
PNG
(CHEMBL2179712)
Show SMILES [#7]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C36H46N10O7/c37-35(38)40-15-3-7-27-33(51)46-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(49)42-20-30(48)43-29(18-21-10-13-25(47)14-11-21)34(52)45-26(32(50)44-27)8-4-16-41-36(39)53/h1-2,5-6,9-14,17,26-29,47H,3-4,7-8,15-16,18-20H2,(H,42,49)(H,43,48)(H,44,50)(H,45,52)(H,46,51)(H4,37,38,40)(H3,39,41,53)/t26-,27-,28-,29+/m0/s1
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n/an/an/an/a 2.88E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399002
PNG
(CHEMBL2180076)
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
PDB

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n/an/an/an/a 470n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399001
PNG
(CHEMBL2180077)
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-/m1/s1
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n/an/an/an/a 780n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399000
PNG
(CHEMBL2180078)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#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/C32H38N8O6/c33-32(34)35-13-3-6-24-31(46)40-26(16-20-7-10-21-4-1-2-5-22(21)14-20)30(45)37-18-28(43)39-25(29(44)36-17-27(42)38-24)15-19-8-11-23(41)12-9-19/h1-2,4-5,7-12,14,24-26,41H,3,6,13,15-18H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,33,34,35)/t24-,25+,26-/m0/s1
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n/an/an/an/a 3.60E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398999
PNG
(CHEMBL2180079)
Show SMILES [#6]C1([#6])[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]1=O |r|
Show InChI InChI=1S/C34H42N8O6/c1-34(2)32(48)41-25(8-5-15-37-33(35)36)30(46)40-26(18-21-9-12-22-6-3-4-7-23(22)16-21)29(45)38-19-28(44)39-27(31(47)42-34)17-20-10-13-24(43)14-11-20/h3-4,6-7,9-14,16,25-27,43H,5,8,15,17-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)(H4,35,36,37)/t25-,26-,27+/m0/s1
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n/an/an/an/a 3.60E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398998
PNG
(CHEMBL2180080)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
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/an/an/a 1.90E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398997
PNG
(CHEMBL2180081)
Show SMILES [#6]-[#6@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
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
PDB

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n/an/an/an/a 1.90E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398996
PNG
(CHEMBL2180082)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#6]-[#6]-[#6]2)[#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/C37H46N8O6/c38-36(39)40-18-6-9-28-33(49)43-29(21-24-10-13-25-7-2-3-8-26(25)19-24)32(48)41-22-31(47)42-30(20-23-11-14-27(46)15-12-23)34(50)45-37(35(51)44-28)16-4-1-5-17-37/h2-3,7-8,10-15,19,28-30,46H,1,4-6,9,16-18,20-22H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,38,39,40)/t28-,29-,30+/m0/s1
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n/an/an/an/a 5.40E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398995
PNG
(CHEMBL2180083)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#7]-[#6]-[#6]2)[#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/C36H45N9O6/c37-35(38)40-15-3-6-27-32(49)43-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(48)41-21-30(47)42-29(19-22-8-11-26(46)12-9-22)33(50)45-36(34(51)44-27)13-16-39-17-14-36/h1-2,4-5,7-12,18,27-29,39,46H,3,6,13-17,19-21H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,37,38,40)/t27-,28-,29+/m0/s1
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n/an/an/an/a 560n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398994
PNG
(CHEMBL2180084)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C2([#6]-[#6]-[#7](-[#6]-[#6]2)-[#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/C37H47N11O6/c38-35(39)42-15-3-6-27-32(52)45-28(20-23-7-10-24-4-1-2-5-25(24)18-23)31(51)43-21-30(50)44-29(19-22-8-11-26(49)12-9-22)33(53)47-37(34(54)46-27)13-16-48(17-14-37)36(40)41/h1-2,4-5,7-12,18,27-29,49H,3,6,13-17,19-21H2,(H3,40,41)(H,43,51)(H,44,50)(H,45,52)(H,46,54)(H,47,53)(H4,38,39,42)/t27-,28-,29+/m0/s1
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n/an/an/an/a 260n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398993
PNG
(CHEMBL2180085)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
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/an/an/a 660n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50399002
PNG
(CHEMBL2180076)
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/an/an/a 468n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398991
PNG
(CHEMBL2179708)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#7])cc2)-[#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/C39H45N9O6/c40-28-13-8-23(9-14-28)20-33-38(54)46-30(6-3-17-43-39(41)42)36(52)47-31(21-25-7-12-26-4-1-2-5-27(26)18-25)35(51)44-22-34(50)45-32(37(53)48-33)19-24-10-15-29(49)16-11-24/h1-2,4-5,7-16,18,30-33,49H,3,6,17,19-22,40H2,(H,44,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 1.50E+4n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398990
PNG
(CHEMBL2179709)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(cc2)\[#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/C40H47N11O6/c41-39(42)45-17-3-6-30-36(55)50-31(21-25-7-12-26-4-1-2-5-27(26)18-25)35(54)46-22-34(53)48-32(19-24-10-15-29(52)16-11-24)37(56)51-33(38(57)49-30)20-23-8-13-28(14-9-23)47-40(43)44/h1-2,4-5,7-16,18,30-33,52H,3,6,17,19-22H2,(H,46,54)(H,48,53)(H,49,57)(H,50,55)(H,51,56)(H4,41,42,45)(H4,43,44,47)/t30-,31-,32+,33-/m0/s1
PDB

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n/an/an/an/a 680n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398989
PNG
(CHEMBL2179710)
Show SMILES NC(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O |r|
Show InChI InChI=1S/C36H45N9O8/c37-35(52)39-15-3-7-26-32(49)43-27(8-4-16-40-36(38)53)33(50)45-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(48)41-20-30(47)42-29(34(51)44-26)18-21-10-13-25(46)14-11-21/h1-2,5-6,9-14,17,26-29,46H,3-4,7-8,15-16,18-20H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H3,37,39,52)(H3,38,40,53)/t26-,27-,28-,29+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398988
PNG
(CHEMBL2179711)
Show SMILES [#7]-[#6](=O)-[#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/C36H46N10O7/c37-35(38)40-15-3-7-26-32(50)44-27(8-4-16-41-36(39)53)33(51)46-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(49)42-20-30(48)43-29(34(52)45-26)18-21-10-13-25(47)14-11-21/h1-2,5-6,9-14,17,26-29,47H,3-4,7-8,15-16,18-20H2,(H,42,49)(H,43,48)(H,44,50)(H,45,52)(H,46,51)(H4,37,38,40)(H3,39,41,53)/t26-,27-,28-,29+/m0/s1
PDB

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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398987
PNG
(CHEMBL2179712)
Show SMILES [#7]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C36H46N10O7/c37-35(38)40-15-3-7-27-33(51)46-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(49)42-20-30(48)43-29(18-21-10-13-25(47)14-11-21)34(52)45-26(32(50)44-27)8-4-16-41-36(39)53/h1-2,5-6,9-14,17,26-29,47H,3-4,7-8,15-16,18-20H2,(H,42,49)(H,43,48)(H,44,50)(H,45,52)(H,46,51)(H4,37,38,40)(H3,39,41,53)/t26-,27-,28-,29+/m0/s1
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n/an/an/an/a 2.90E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50398992
PNG
(CHEMBL2180086)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#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/C39H44N8O6/c40-39(41)42-18-6-11-30-36(51)46-31(22-26-12-15-27-9-4-5-10-28(27)19-26)35(50)43-23-34(49)44-32(21-25-13-16-29(48)17-14-25)37(52)47-33(38(53)45-30)20-24-7-2-1-3-8-24/h1-5,7-10,12-17,19,30-33,48H,6,11,18,20-23H2,(H,43,50)(H,44,49)(H,45,53)(H,46,51)(H,47,52)(H4,40,41,42)/t30-,31-,32+,33-/m0/s1
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n/an/an/an/a 7.20E+3n/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation...


J Med Chem 55: 10287-91 (2012)


Article DOI: 10.1021/jm300926y
BindingDB Entry DOI: 10.7270/Q23779T3
More data for this
Ligand-Target Pair