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Compile Data Set for Download or QSAR

Found 1131 hits with Last Name = 'liotta' and Initial = 'dc'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50304090
PNG
(CHEMBL594615 | N-(4-(3-(2-(3,4-Dichlorophenylamino...)
Show SMILES CS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C18H23Cl2N3O2S/c1-26(24,25)23-15-6-4-14(5-7-15)3-2-10-21-11-12-22-16-8-9-17(19)18(20)13-16/h4-9,13,21-23H,2-3,10-12H2,1H3
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14n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells


Bioorg Med Chem 17: 6463-80 (2009)


Article DOI: 10.1016/j.bmc.2009.05.085
BindingDB Entry DOI: 10.7270/Q2M61KB5
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50304085
PNG
(CHEMBL607819 | N-(2-(3,4-Dichlorophenylamino)ethyl...)
Show SMILES CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C17H19Cl2N3O4S/c1-27(24,25)22-12-2-5-14(6-3-12)26-11-17(23)21-9-8-20-13-4-7-15(18)16(19)10-13/h2-7,10,20,22H,8-9,11H2,1H3,(H,21,23)
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119n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane


Bioorg Med Chem 17: 6463-80 (2009)


Article DOI: 10.1016/j.bmc.2009.05.085
BindingDB Entry DOI: 10.7270/Q2M61KB5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50304088
PNG
(CHEMBL596046 | N-(4-(2-(2-(3,4-Dichlorophenylamino...)
Show SMILES CS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C17H21Cl2N3O3S/c1-26(23,24)22-13-2-5-15(6-3-13)25-11-10-20-8-9-21-14-4-7-16(18)17(19)12-14/h2-7,12,20-22H,8-11H2,1H3
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300n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells


Bioorg Med Chem 17: 6463-80 (2009)


Article DOI: 10.1016/j.bmc.2009.05.085
BindingDB Entry DOI: 10.7270/Q2M61KB5
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50304087
PNG
(CHEMBL596036 | N-(4-(2-(3-(3,4-Dichlorophenyl)-2-o...)
Show SMILES CS(=O)(=O)Nc1ccc(OCCN2CCN(C2=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C18H19Cl2N3O4S/c1-28(25,26)21-13-2-5-15(6-3-13)27-11-10-22-8-9-23(18(22)24)14-4-7-16(19)17(20)12-14/h2-7,12,21H,8-11H2,1H3
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300n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane


Bioorg Med Chem 17: 6463-80 (2009)


Article DOI: 10.1016/j.bmc.2009.05.085
BindingDB Entry DOI: 10.7270/Q2M61KB5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168618
PNG
(US9079852, Table F, Compound 3)
Show SMILES CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN2CCN(CC2)c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1/C20H26ClN3O4S/c1-29(26,27)22-17-4-8-20(9-5-17)28-15-19(25)14-23-10-12-24(13-11-23)18-6-2-16(21)3-7-18/h2-9,19,22,25H,10-15H2,1H3/t19-/s2
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553n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Rattus norvegicus (Rat))
BDBM50304086
PNG
(CHEMBL594417 | N-(4-(2-(4-(3,4-Dichlorophenyl)pipe...)
Show SMILES CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(CC2)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H21Cl2N3O4S/c1-29(26,27)22-14-2-5-16(6-3-14)28-13-19(25)24-10-8-23(9-11-24)15-4-7-17(20)18(21)12-15/h2-7,12,22H,8-11,13H2,1H3
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817n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane


Bioorg Med Chem 17: 6463-80 (2009)


Article DOI: 10.1016/j.bmc.2009.05.085
BindingDB Entry DOI: 10.7270/Q2M61KB5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168620
PNG
(US9079852, Table F, Compound 5)
Show SMILES O[C@H](COc1ccc2[nH]ncc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C20H23ClN4O2/c21-16-1-3-17(4-2-16)25-9-7-24(8-10-25)13-18(26)14-27-19-5-6-20-15(11-19)12-22-23-20/h1-6,11-12,18,26H,7-10,13-14H2,(H,22,23)/t18-/s2
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1.00E+3n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168617
PNG
(US9079852, Table F, Compound 2)
Show SMILES O[C@H](COc1ccc2[nH]c(=O)oc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C20H22ClN3O4/c21-14-1-3-15(4-2-14)24-9-7-23(8-10-24)12-16(25)13-27-17-5-6-18-19(11-17)28-20(26)22-18/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)/t16-/s2
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1.60E+3n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50304091
PNG
(CHEMBL609857 | N-(3,4-Dichlorocinnamyl)-3-(4-(meth...)
Show SMILES CS(=O)(=O)Nc1ccc(CCC(=O)NC\C=C\c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H20Cl2N2O3S/c1-27(25,26)23-16-8-4-14(5-9-16)7-11-19(24)22-12-2-3-15-6-10-17(20)18(21)13-15/h2-6,8-10,13,23H,7,11-12H2,1H3,(H,22,24)/b3-2+
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3.00E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells


Bioorg Med Chem 17: 6463-80 (2009)


Article DOI: 10.1016/j.bmc.2009.05.085
BindingDB Entry DOI: 10.7270/Q2M61KB5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50304089
PNG
(CHEMBL595318 | N-(2-(3,4-Dichlorophenylamino)ethyl...)
Show SMILES CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C18H21Cl2N3O3S/c1-27(25,26)23-14-5-2-13(3-6-14)4-9-18(24)22-11-10-21-15-7-8-16(19)17(20)12-15/h2-3,5-8,12,21,23H,4,9-11H2,1H3,(H,22,24)
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4.62E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells


Bioorg Med Chem 17: 6463-80 (2009)


Article DOI: 10.1016/j.bmc.2009.05.085
BindingDB Entry DOI: 10.7270/Q2M61KB5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168626
PNG
(US9079852, Table F, Compound 11)
Show SMILES O[C@H](COc1ccc2NC(=O)CCc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C22H26ClN3O3/c23-17-2-4-18(5-3-17)26-11-9-25(10-12-26)14-19(27)15-29-20-6-7-21-16(13-20)1-8-22(28)24-21/h2-7,13,19,27H,1,8-12,14-15H2,(H,24,28)/t19-/s2
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5.00E+3n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168622
PNG
(US9079852, Table F, Compound 7)
Show SMILES O[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C20H23ClN4O3/c21-14-1-3-15(4-2-14)25-9-7-24(8-10-25)12-16(26)13-28-17-5-6-18-19(11-17)23-20(27)22-18/h1-6,11,16,26H,7-10,12-13H2,(H2,22,23,27)/t16-/s2
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7.50E+3n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168621
PNG
(US9079852, Table F, Compound 6)
Show SMILES O[C@H](COc1ccc2[nH]c(=O)ccc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C22H24ClN3O3/c23-17-2-4-18(5-3-17)26-11-9-25(10-12-26)14-19(27)15-29-20-6-7-21-16(13-20)1-8-22(28)24-21/h1-8,13,19,27H,9-12,14-15H2,(H,24,28)/t19-/s2
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7.50E+3n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168625
PNG
(US9079852, Table F, Compound 10)
Show SMILES O[C@H](COc1ccc2[nH]c(=S)[nH]c2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C20H23ClN4O2S/c21-14-1-3-15(4-2-14)25-9-7-24(8-10-25)12-16(26)13-27-17-5-6-18-19(11-17)23-20(28)22-18/h1-6,11,16,26H,7-10,12-13H2,(H2,22,23,28)/t16-/s2
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7.50E+3n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168624
PNG
(US9079852, Table F, Compound 9)
Show SMILES O[C@H](COc1ccc2NC(=O)Cc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C21H24ClN3O3/c22-16-1-3-17(4-2-16)25-9-7-24(8-10-25)13-18(26)14-28-19-5-6-20-15(11-19)12-21(27)23-20/h1-6,11,18,26H,7-10,12-14H2,(H,23,27)/t18-/s2
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1.00E+4n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50440057
PNG
(CHEMBL2426097)
Show SMILES OC(=O)CCC(=O)N1N=C(CC1c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O |c:8|
Show InChI InChI=1S/C28H21Cl2N3O4/c29-18-9-5-16(6-10-18)23-15-22(32-33(23)24(34)13-14-25(35)36)27-26(17-7-11-19(30)12-8-17)20-3-1-2-4-21(20)31-28(27)37/h1-12,23H,13-15H2,(H,31,37)(H,35,36)
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>1.00E+4n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor (unknown origin)


J Med Chem 56: 6434-56 (2013)


Article DOI: 10.1021/jm400652r
BindingDB Entry DOI: 10.7270/Q26H4JTJ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168619
PNG
(US9079852, Table F, Compound 4)
Show SMILES NC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(CC2)c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1/C20H25ClN4O3/c21-15-1-5-17(6-2-15)25-11-9-24(10-12-25)13-18(26)14-28-19-7-3-16(4-8-19)23-20(22)27/h1-8,18,26H,9-14H2,(H3,22,23,27)/t18-/s2
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1.30E+4n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM168616
PNG
(US9079852, Table F, Compound 1)
Show SMILES O[C@H](COc1ccc(O)cc1)CN1CCN(CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C19H23ClN2O3/c20-15-1-3-16(4-2-15)22-11-9-21(10-12-22)13-18(24)14-25-19-7-5-17(23)6-8-19/h1-8,18,23-24H,9-14H2/t18-/s2
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3.90E+4n/an/an/an/an/an/an/an/a



Emory University; NeurOp, Inc.

US Patent


Assay Description
Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...


US Patent US9079852 (2015)


BindingDB Entry DOI: 10.7270/Q2K35SF5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50225416
PNG
(CHEMBL393882 | TN-14003)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#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@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C90H141N33O18S2/c91-35-5-3-17-59-75(130)117-64(18-4-6-36-92)84(139)123-43-13-24-70(123)83(138)120-66(46-51-28-33-56(125)34-29-51)79(134)116-61(21-10-40-108-88(101)102)74(129)114-63(23-12-42-110-90(104)141)77(132)121-68(81(136)111-58(71(94)126)19-8-38-106-86(97)98)48-142-143-49-69(82(137)119-65(45-50-26-31-55(124)32-27-50)78(133)115-62(73(128)113-59)22-11-41-109-89(103)140)122-80(135)67(47-52-25-30-53-14-1-2-15-54(53)44-52)118-76(131)60(20-9-39-107-87(99)100)112-72(127)57(93)16-7-37-105-85(95)96/h1-2,14-15,25-34,44,57-70,124-125H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,126)(H,111,136)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,135)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)(H3,104,110,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 in MDA-MB-231 cells


J Med Chem 50: 5655-64 (2007)


Article DOI: 10.1021/jm070679i
BindingDB Entry DOI: 10.7270/Q2X066RM
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50347490
PNG
(CHEMBL1802333)
Show SMILES Fc1cnc(Cl)nc1NCc1ccc(CNc2ccnc(NCCN3CCOCC3)n2)cc1
Show InChI InChI=1S/C22H26ClFN8O/c23-21-29-15-18(24)20(31-21)28-14-17-3-1-16(2-4-17)13-27-19-5-6-25-22(30-19)26-7-8-32-9-11-33-12-10-32/h1-6,15H,7-14H2,(H,28,29,31)(H2,25,26,27,30)
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n/an/a 0.800n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


J Med Chem 53: 8556-68 (2010)


Article DOI: 10.1021/jm100786g
BindingDB Entry DOI: 10.7270/Q2PK0GH6
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443545
PNG
(CHEMBL3091683)
Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNCc1ccccn1 |r|
Show InChI InChI=1S/C29H37N5/c1-2-10-25-20-33-27(19-24(25)9-1)22-34(28-14-7-11-23-12-8-17-32-29(23)28)18-6-5-15-30-21-26-13-3-4-16-31-26/h1-4,8-10,12-13,16-17,27-28,30,33H,5-7,11,14-15,18-22H2/t27-,28+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50225415
PNG
(CHEMBL237830 | N,N'-di-2-pyridinyl-1,4-benzenedime...)
Show SMILES C(Nc1ccccn1)c1ccc(CNc2ccccn2)cc1
Show InChI InChI=1S/C18H18N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22)
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n/an/a 1.80n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


J Med Chem 53: 8556-68 (2010)


Article DOI: 10.1021/jm100786g
BindingDB Entry DOI: 10.7270/Q2PK0GH6
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50125958
PNG
(CHEMBL3627862)
Show SMILES NCCCCN(C[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1/C24H34ClN5O2S/c25-20-8-10-22(11-9-20)33(31,32)30-16-14-27-21(18-30)17-29(15-2-1-12-26)23-7-3-5-19-6-4-13-28-24(19)23/h4,6,8-11,13,21,23,27H,1-3,5,7,12,14-18,26H2/t21-,23-/s2
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n/an/a 2n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50125954
PNG
(CHEMBL3627858)
Show SMILES NCCCCN(C[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1/C24H35N5O2S/c25-13-4-5-16-28(23-12-6-8-20-9-7-14-27-24(20)23)18-21-19-29(17-15-26-21)32(30,31)22-10-2-1-3-11-22/h1-3,7,9-11,14,21,23,26H,4-6,8,12-13,15-19,25H2/t21-,23-/s2
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n/an/a 2n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50125950
PNG
(CHEMBL3627793)
Show SMILES NCCCCN(C[C@H]1CN(CCN1)C(=O)c1ccccc1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1/C25H35N5O/c26-13-4-5-16-29(23-12-6-10-20-11-7-14-28-24(20)23)18-22-19-30(17-15-27-22)25(31)21-8-2-1-3-9-21/h1-3,7-9,11,14,22-23,27H,4-6,10,12-13,15-19,26H2/t22-,23-/s2
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n/an/a 2n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443543
PNG
(CHEMBL3091685)
Show SMILES NC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H33N5O/c25-24(30)27-12-3-4-14-29(22-11-5-9-18-10-6-13-26-23(18)22)17-21-15-19-7-1-2-8-20(19)16-28-21/h1-2,6-8,10,13,21-22,28H,3-5,9,11-12,14-17H2,(H3,25,27,30)/t21-,22+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinE assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443544
PNG
(CHEMBL3091684)
Show SMILES CC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C25H34N4O/c1-19(30)26-13-4-5-15-29(24-12-6-10-20-11-7-14-27-25(20)24)18-23-16-21-8-2-3-9-22(21)17-28-23/h2-3,7-9,11,14,23-24,28H,4-6,10,12-13,15-18H2,1H3,(H,26,30)/t23-,24+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50347491
PNG
(CHEMBL1802329)
Show SMILES CCOCCN1CCN(CC1)C(=O)c1cnc(NCc2ccc(CNc3ncc(F)cn3)cc2)nc1C(F)(F)F
Show InChI InChI=1S/C26H30F4N8O2/c1-2-40-12-11-37-7-9-38(10-8-37)23(39)21-17-35-25(36-22(21)26(28,29)30)32-14-19-5-3-18(4-6-19)13-31-24-33-15-20(27)16-34-24/h3-6,15-17H,2,7-14H2,1H3,(H,31,33,34)(H,32,35,36)
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n/an/a 5.40n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...


J Med Chem 53: 8556-68 (2010)


Article DOI: 10.1021/jm100786g
BindingDB Entry DOI: 10.7270/Q2PK0GH6
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50125951
PNG
(CHEMBL3627794)
Show SMILES NCCCCN(C[C@@H]1CN(CCN1)C(=O)c1ccccc1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1/C25H35N5O/c26-13-4-5-16-29(23-12-6-10-20-11-7-14-28-24(20)23)18-22-19-30(17-15-27-22)25(31)21-8-2-1-3-9-21/h1-3,7-9,11,14,22-23,27H,4-6,10,12-13,15-19,26H2/t22-,23+/s2
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n/an/a 6n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443546
PNG
(CHEMBL3091682)
Show SMILES CC(C)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C26H38N4/c1-20(2)27-14-5-6-16-30(25-13-7-11-21-12-8-15-28-26(21)25)19-24-17-22-9-3-4-10-23(22)18-29-24/h3-4,8-10,12,15,20,24-25,27,29H,5-7,11,13-14,16-19H2,1-2H3/t24-,25+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443547
PNG
(CHEMBL3091681)
Show SMILES CN(C)CCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C25H36N4/c1-28(2)15-5-6-16-29(24-13-7-11-20-12-8-14-26-25(20)24)19-23-17-21-9-3-4-10-22(21)18-27-23/h3-4,8-10,12,14,23-24,27H,5-7,11,13,15-19H2,1-2H3/t23-,24+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin) assessed as inhibition of SDF-1-induced beta-arrestin recruitment incubated for 30 mins prior to SDF-1 ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50125953
PNG
(CHEMBL3627799)
Show SMILES NCCCCN(C[C@H]1CN(CCN1)C(=O)OCc1ccccc1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1/C26H37N5O2/c27-13-4-5-16-30(24-12-6-10-22-11-7-14-29-25(22)24)18-23-19-31(17-15-28-23)26(32)33-20-21-8-2-1-3-9-21/h1-3,7-9,11,14,23-24,28H,4-6,10,12-13,15-20,27H2/t23-,24-/s2
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n/an/a 18n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of SDF-1alpha/forskolin-induced cAMP production


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50431029
PNG
(CHEMBL574646)
Show SMILES O=C1\C(CNC\C1=C/c1ccccn1)=C\c1ccccn1
Show InChI InChI=1S/C17H15N3O/c21-17-13(9-15-5-1-3-7-19-15)11-18-12-14(17)10-16-6-2-4-8-20-16/h1-10,18H,11-12H2/b13-9+,14-10+
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n/an/a 20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKT1 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50431029
PNG
(CHEMBL574646)
Show SMILES O=C1\C(CNC\C1=C/c1ccccn1)=C\c1ccccn1
Show InChI InChI=1S/C17H15N3O/c21-17-13(9-15-5-1-3-7-19-15)11-18-12-14(17)10-16-6-2-4-8-20-16/h1-10,18H,11-12H2/b13-9+,14-10+
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n/an/a 20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKT2 (unknown origin) by FRET-based Z'-LYTE assay


J Med Chem 56: 3456-66 (2013)


Article DOI: 10.1021/jm4002692
BindingDB Entry DOI: 10.7270/Q2SB473Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443548
PNG
(CHEMBL3091694)
Show SMILES CC(C)N1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C26H38N4/c1-20(2)30-18-23-10-4-3-9-22(23)17-24(30)19-29(16-6-5-14-27)25-13-7-11-21-12-8-15-28-26(21)25/h3-4,8-10,12,15,20,24-25H,5-7,11,13-14,16-19,27H2,1-2H3/t24-,25+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443549
PNG
(CHEMBL3091693)
Show SMILES CN1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H34N4/c1-27-17-21-9-3-2-8-20(21)16-22(27)18-28(15-5-4-13-25)23-12-6-10-19-11-7-14-26-24(19)23/h2-3,7-9,11,14,22-23H,4-6,10,12-13,15-18,25H2,1H3/t22-,23+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM50347389
PNG
(CHEMBL1801932)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
Show InChI InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
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n/an/a 21n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50125955
PNG
(CHEMBL3627859)
Show SMILES NCCCCN(C[C@@H]1CN(CCN1)S(=O)(=O)c1ccccc1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1/C24H35N5O2S/c25-13-4-5-16-28(23-12-6-8-20-9-7-14-27-24(20)23)18-21-19-29(17-15-26-21)32(30,31)22-10-2-1-3-11-22/h1-3,7,9-11,14,21,23,26H,4-6,8,12-13,15-19,25H2/t21-,23+/s2
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n/an/a 23n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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n/an/a 30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443547
PNG
(CHEMBL3091681)
Show SMILES CN(C)CCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C25H36N4/c1-28(2)15-5-6-16-29(24-13-7-11-20-12-8-14-26-25(20)24)19-23-17-21-9-3-4-10-22(21)18-27-23/h3-4,8-10,12,14,23-24,27H,5-7,11,13,15-19H2,1-2H3/t23-,24+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50125952
PNG
(CHEMBL3627798)
Show SMILES NCCCCN(C[C@@H]1CN(CCN1)C(=O)c1ccco1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1/C23H33N5O2/c24-10-1-2-13-27(20-8-3-6-18-7-4-11-26-22(18)20)16-19-17-28(14-12-25-19)23(29)21-9-5-15-30-21/h4-5,7,9,11,15,19-20,25H,1-3,6,8,10,12-14,16-17,24H2/t19-,20+/s2
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n/an/a 35n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
Ionotropic glutamate receptor NMDA 1/2D


(RAT)
BDBM50253203
PNG
((S)-1-(4-Methanesulfonamidophenoxy)-3-(N-(2-bromob...)
Show SMILES CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2Br)cc1 |r|
Show InChI InChI=1S/C25H27BrCl2N2O4S/c1-35(32,33)29-20-7-9-22(10-8-20)34-17-21(31)16-30(15-19-4-2-3-5-23(19)26)13-12-18-6-11-24(27)25(28)14-18/h2-11,14,21,29,31H,12-13,15-17H2,1H3/t21-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current b...


J Med Chem 51: 5506-21 (2008)


Article DOI: 10.1021/jm8002153
BindingDB Entry DOI: 10.7270/Q2PZ59QH
More data for this
Ligand-Target Pair
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