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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Chemokine CXCL12' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Chemokine CXCL12


(Homo sapiens (Human))
BDBM86004
PNG
(Chalcone 2 | Chalcone, 3)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
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Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/a20



Université Louis Pasteur



Assay Description
Binding of chalcone 4 and chlcone 1 to CSCL12 was examined by monitoring changes in the emission intensity of intrinsic Trp fluorescence of the chemo...


Citation and Details
More data for this
Ligand-Target Pair
Chemokine CXCL12


(Homo sapiens (Human))
BDBM50042978
PNG
((E)-1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-...)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccccc2O)cc1
Show InChI InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+
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Article
PubMed
n/an/a 2.42E+4n/an/an/an/an/a20



Université Louis Pasteur



Assay Description
Binding of chalcone 4 and chlcone 1 to CSCL12 was examined by monitoring changes in the emission intensity of intrinsic Trp fluorescence of the chemo...


Citation and Details
More data for this
Ligand-Target Pair
Chemokine CXCL12


(Homo sapiens (Human))
BDBM50042947
PNG
(1-(4-Chloro-phenyl)-3-(4-hydroxy-3-methoxy-phenyl)...)
Show SMILES COc1cc(\C=C\C(=O)c2ccc(Cl)cc2)ccc1O
Show InChI InChI=1S/C16H13ClO3/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,19H,1H3/b8-2+
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Article
PubMed
n/an/a 1.50E+5n/an/an/an/an/a20



Université Louis Pasteur



Assay Description
Binding of chalcone 4 and chlcone 1 to CSCL12 was examined by monitoring changes in the emission intensity of intrinsic Trp fluorescence of the chemo...


Citation and Details
More data for this
Ligand-Target Pair
Chemokine CXCL12


(Homo sapiens (Human))
BDBM29143
PNG
(CHEMBL7976 | Chalcone 1 | Chalcone, 13 | cid_63776...)
Show SMILES O=C(\C=C\c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
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n/an/a>5.00E+5n/an/an/an/an/a20



Université Louis Pasteur



Assay Description
Binding of chalcone 4 and chlcone 1 to CSCL12 was examined by monitoring changes in the emission intensity of intrinsic Trp fluorescence of the chemo...


Citation and Details
More data for this
Ligand-Target Pair
Chemokine CXCL12


(Homo sapiens (Human))
BDBM50017345
PNG
(CHEMBL3288260)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@H]6OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1NC(C)=O
Show InChI InChI=1S/C45H73N3O51S6.9Na/c1-4-5-6-7-83-40-16(46-11(2)49)19(51)27(13(87-40)8-84-101(68,69)70)90-43-25(57)24(56)30(35(96-43)38(61)62)93-42-18(48-100(65,66)67)21(53)29(15(89-42)10-86-103(74,75)76)92-45-34(99-105(80,81)82)26(58)31(36(97-45)39(63)64)94-41-17(47-12(3)50)20(52)28(14(88-41)9-85-102(71,72)73)91-44-33(98-104(77,78)79)23(55)22(54)32(95-44)37(59)60;;;;;;;;;/h13-36,40-45,48,51-58H,4-10H2,1-3H3,(H,46,49)(H,47,50)(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;;;;/q;9*+1/p-9/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35-,36-,40+,41-,42-,43-,44-,45-;;;;;;;;;/m1........./s1
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n/an/an/a 2.40E+4n/an/an/an/an/a



Momenta Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CXCL12 by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Chemokine CXCL12


(Homo sapiens (Human))
BDBM50017346
PNG
(CHEMBL3288258)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCCCCO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@H]6OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NC(C)=O
Show InChI InChI=1S/C47H75N3O52S6.9Na/c1-5-6-7-8-85-42-18(48-12(2)51)21(54)28(15(89-42)9-86-103(67,68)69)93-46-35(101-107(79,80)81)26(59)31(37(98-46)40(63)64)96-44-20(50-14(4)53)23(56)30(17(91-44)11-88-105(73,74)75)94-47-36(102-108(82,83)84)27(60)32(38(99-47)41(65)66)95-43-19(49-13(3)52)22(55)29(16(90-43)10-87-104(70,71)72)92-45-34(100-106(76,77)78)25(58)24(57)33(97-45)39(61)62;;;;;;;;;/h15-38,42-47,54-60H,5-11H2,1-4H3,(H,48,51)(H,49,52)(H,50,53)(H,61,62)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84);;;;;;;;;/q;9*+1/p-9/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,42+,43-,44-,45-,46-,47-;;;;;;;;;/m1........./s1
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n/an/an/a 7.70E+4n/an/an/an/an/a



Momenta Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CXCL12 by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Chemokine CXCL12


(Homo sapiens (Human))
BDBM50017347
PNG
(CHEMBL3288259)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H]([C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@H]6OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O
Show InChI InChI=1S/C41H70N4O49S6.9Na/c42-4-2-1-3-5-80-36-12(43-95(62,63)64)15(49)22(9(6-46)81-36)85-40-29(93-99(74,75)76)20(54)25(31(90-40)34(58)59)88-38-14(45-97(68,69)70)17(51)24(11(8-48)83-38)86-41-30(94-100(77,78)79)21(55)26(32(91-41)35(60)61)87-37-13(44-96(65,66)67)16(50)23(10(7-47)82-37)84-39-28(92-98(71,72)73)19(53)18(52)27(89-39)33(56)57;;;;;;;;;/h9-32,36-41,43-55H,1-8,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79);;;;;;;;;/q;9*+1/p-9/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,36+,37-,38-,39-,40-,41-;;;;;;;;;/m1........./s1
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n/an/an/a 2.50E+8n/an/an/an/an/a



Momenta Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CXCL12 by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair