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Compile Data Set for Download or QSAR

Found 1021 hits of ic50 data for polymerid = 9308   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
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 0.300n/an/an/an/an/an/a



University of Calabria

Curated by ChEMBL


Assay Description
Binding affinity to CXCR4 in human MDA-MB-231 cells preincubated for 15 mins followed by biotinylated TN41003 addition measured after 30 mins by rhod...


Eur J Med Chem 139: 519-530 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/s2
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n/an/a 0.340n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescenc...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
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 NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
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))
BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
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n/an/a 0.610n/an/an/an/an/an/a



National Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillation counting


Antimicrob Agents Chemother 53: 2940-8 (2009)


Article DOI: 10.1128/AAC.01727-08
BindingDB Entry DOI: 10.7270/Q2GF0TR7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
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n/an/a 0.610n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458238
PNG
(CHEMBL4203703)
Show SMILES CN(Cc1cc(ncn1)N1CCN(C)CC1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C20H28N6/c1-24-9-11-26(12-10-24)19-13-17(22-15-23-19)14-25(2)18-7-3-5-16-6-4-8-21-20(16)18/h4,6,8,13,15,18H,3,5,7,9-12,14H2,1-2H3/t18-/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds foll...


Eur J Med Chem 149: 30-44 (2018)

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))
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 0.810n/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF1alpha from CXCR4 (unknown origin) expressed in CHOK1 cells


J Biol Chem 282: 30062-9 (2007)


Article DOI: 10.1074/jbc.M705302200
BindingDB Entry DOI: 10.7270/Q27M07Q9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/s2
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n/an/a 0.870n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50277349
PNG
(CHEMBL4163246)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C97H145FN34O18S2/c98-60-33-31-58(32-34-60)78(136)120-65(19-8-42-114-93(104)105)79(137)122-68(22-11-45-117-96(110)111)83(141)127-73(51-56-25-30-57-14-1-2-15-59(57)48-56)87(145)131-75-53-152-151-52-74(88(146)119-63(77(101)135)18-7-41-113-92(102)103)130-84(142)69(23-12-46-118-97(112)150)123-81(139)67(21-10-44-116-95(108)109)125-86(144)72(50-55-28-37-62(134)38-29-55)129-90(148)76-24-13-47-132(76)91(149)70(17-4-6-40-100)126-82(140)64(16-3-5-39-99)121-80(138)66(20-9-43-115-94(106)107)124-85(143)71(128-89(75)147)49-54-26-35-61(133)36-27-54/h1-2,14-15,25-38,48,63-76,133-134H,3-13,16-24,39-47,49-53,99-100H2,(H2,101,135)(H,119,146)(H,120,136)(H,121,138)(H,122,137)(H,123,139)(H,124,143)(H,125,144)(H,126,140)(H,127,141)(H,128,147)(H,129,148)(H,130,142)(H,131,145)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)(H3,112,118,150)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Calabria

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 139: 519-530 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50369468
PNG
(CHEMBL1202231)
Show SMILES C(N1CCNCCc2cccc(CCNCC1)n2)c1ccc(CN2CCNCCc3cccc(CCNCC2)n3)cc1
Show InChI InChI=1S/C34H50N8/c1-3-31-11-15-35-19-23-41(24-20-36-16-12-32(4-1)39-31)27-29-7-9-30(10-8-29)28-42-25-21-37-17-13-33-5-2-6-34(40-33)14-18-38-22-26-42/h1-10,35-38H,11-28H2
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n/an/a 1n/an/an/an/an/an/a



AnorMED Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymp...


J Med Chem 42: 3971-81 (1999)


Article DOI: 10.1021/jm990211i
BindingDB Entry DOI: 10.7270/Q2K0750M
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM221760
PNG
(US9314468, Table 7, Compound 47)
Show SMILES CC(C)(C)OC(=O)Cn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc34)c12
Show InChI InChI=1/C31H39N5O2/c1-31(2,3)38-28(37)21-36-26-13-5-4-12-23(26)24-15-18-33-25(30(24)36)20-35(19-7-6-16-32)27-14-8-10-22-11-9-17-34-29(22)27/h4-5,9,11-13,15,17-18,27H,6-8,10,14,16,19-21,32H2,1-3H3/t27-/s2
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n/an/a 1n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
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
Show InChI InChI=1/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+/s2
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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))
BDBM221860
PNG
(US9314468, Table 7, Compound 147)
Show SMILES C(CN(Cc1nccc2c3ccccc3n(CCC3CCOCC3)c12)[C@H]1CCCc2cccnc12)CN1CCNCC1
Show InChI InChI=1/C35H46N6O/c1-2-9-32-29(8-1)30-11-16-37-31(35(30)41(32)21-12-27-13-24-42-25-14-27)26-40(20-5-19-39-22-17-36-18-23-39)33-10-3-6-28-7-4-15-38-34(28)33/h1-2,4,7-9,11,15-16,27,33,36H,3,5-6,10,12-14,17-26H2/t33-/s2
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n/an/a 1n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/s2
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n/an/a 1.07n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50333890
PNG
(CHEMBL1644092 | N-((1H-benzo[d]imidazol-2-yl)methy...)
Show SMILES NCc1ncoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc12
Show InChI InChI=1/C22H24N6O/c23-11-18-20(29-14-25-18)12-28(13-21-26-16-7-1-2-8-17(16)27-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10,14,19H,3,5,9,11-13,23H2,(H,26,27)
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n/an/a 1.30n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CEM-CCRF cells expressing CD4 assessed as inhibition of SDF-1-induced Ca2+ signaling


Bioorg Med Chem Lett 21: 262-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.023
BindingDB Entry DOI: 10.7270/Q21N81D9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379090
PNG
(CHEMBL2012527)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1/C134H213N43O28S2/c1-74(2)63-96(167-121(197)102(71-179)173-125(201)107(75(3)4)175-124(200)105-36-21-61-176(105)126(202)87(139)25-7-11-51-135)115(191)172-101(70-178)120(196)169-97(65-76-38-45-83(180)46-39-76)116(192)161-89(30-16-56-154-130(142)143)110(186)152-54-14-10-27-88-106(183)69-82(108(184)166-95(128(204)205)34-20-60-158-134(150)151)72-206-207-73-103(174-119(195)100(68-79-37-44-80-23-5-6-24-81(80)64-79)168-114(190)91(31-17-57-155-131(144)145)160-109(185)86(138)26-15-55-153-129(140)141)122(198)170-98(66-77-40-47-84(181)48-41-77)117(193)164-93(33-19-59-157-133(148)149)112(188)162-90(28-8-12-52-136)113(189)165-94(29-9-13-53-137)127(203)177-62-22-35-104(177)123(199)171-99(67-78-42-49-85(182)50-43-78)118(194)163-92(111(187)159-88)32-18-58-156-132(146)147/h5-6,23-24,37-50,64,74-75,82,86-105,107,178-182H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,152,186)(H,159,187)(H,160,185)(H,161,192)(H,162,188)(H,163,194)(H,164,193)(H,165,189)(H,166,184)(H,167,197)(H,168,190)(H,169,196)(H,170,198)(H,171,199)(H,172,191)(H,173,201)(H,174,195)(H,175,200)(H,204,205)(H4,140,141,153)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/s2
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n/an/a 1.36n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50250705
PNG
(CHEMBL4078698)
Show SMILES C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1/C47H65N13O9S2/c1-26(54-39(63)32(55-27(2)61)16-10-20-52-45(48)49)38(62)59-36-25-70-71-47(3,4)37(44(68)69)60-42(66)35(24-29-18-19-30-14-8-9-15-31(30)22-29)58-41(65)34(23-28-12-6-5-7-13-28)57-40(64)33(56-43(36)67)17-11-21-53-46(50)51/h5-9,12-15,18-19,22,26,32-37H,10-11,16-17,20-21,23-25H2,1-4H3,(H,54,63)(H,55,61)(H,56,67)(H,57,64)(H,58,65)(H,59,62)(H,60,66)(H,68,69)(H4,48,49,52)(H4,50,51,53)/t26-,32-,33-,34-,35-,36+,37+/s2
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n/an/a 1.5n/an/an/an/an/an/a



University of Campania

Curated by ChEMBL


Assay Description
Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody ...


J Med Chem 60: 9641-9652 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379088
PNG
(CHEMBL2012525)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1/C91H142N32O18S2/c92-35-5-3-17-61-77(131)117-65(18-4-6-36-93)84(138)123-43-13-24-71(123)83(137)121-68(46-52-28-33-58(125)34-29-52)80(134)115-63(21-10-39-108-88(99)100)75(129)112-60(19-8-42-111-91(105)141)72(126)48-56(73(127)118-66(85(139)140)23-12-41-110-90(103)104)49-142-143-50-70(82(136)120-67(45-51-26-31-57(124)32-27-51)79(133)116-64(76(130)114-61)22-11-40-109-89(101)102)122-81(135)69(47-53-25-30-54-14-1-2-15-55(54)44-53)119-78(132)62(20-9-38-107-87(97)98)113-74(128)59(94)16-7-37-106-86(95)96/h1-2,14-15,25-34,44,56,59-71,124-125H,3-13,16-24,35-43,45-50,92-94H2,(H,112,129)(H,113,128)(H,114,130)(H,115,134)(H,116,133)(H,117,131)(H,118,127)(H,119,132)(H,120,136)(H,121,137)(H,122,135)(H,139,140)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,141)/t56-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-/s2
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n/an/a 1.56n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
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
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)


Article DOI: 10.1016/j.bmcl.2015.04.036
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
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)


Article DOI: 10.1016/j.bmcl.2015.04.036
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
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)


Article DOI: 10.1016/j.bmcl.2015.04.036
BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50363974
PNG
(CHEMBL1949739)
Show SMILES CN1[C@H](CCCNC(=O)CCCCCCCCC(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show InChI InChI=1/C82H108N18O14/c1-99-67(77(111)95-61(21-13-41-89-81(83)84)75(109)97-63(47-53-27-33-55-17-9-11-19-57(55)43-53)73(107)91-49-71(105)93-65(79(99)113)45-51-29-35-59(101)36-30-51)23-15-39-87-69(103)25-7-5-3-4-6-8-26-70(104)88-40-16-24-68-78(112)96-62(22-14-42-90-82(85)86)76(110)98-64(48-54-28-34-56-18-10-12-20-58(56)44-54)74(108)92-50-72(106)94-66(80(114)100(68)2)46-52-31-37-60(102)38-32-52/h9-12,17-20,27-38,43-44,61-68,101-102H,3-8,13-16,21-26,39-42,45-50H2,1-2H3,(H,87,103)(H,88,104)(H,91,107)(H,92,108)(H,93,105)(H,94,106)(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H4,83,84,89)(H4,85,86,90)/t61-,62-,63-,64-,65+,66+,67+,68+/s2
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n/an/a 2n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting


J Med Chem 54: 7648-62 (2011)


Article DOI: 10.1021/jm2009716
BindingDB Entry DOI: 10.7270/Q23T9HQV
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50363984
PNG
(CHEMBL1949730)
Show SMILES CN1[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show InChI InChI=1/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)46-27(8-4-16-42-36(38)39)33(52)47-28(20-23-10-13-24-6-2-3-7-25(24)18-23)32(51)44-21-31(50)45-29(35(48)54)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29+,30+/s2
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Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting


J Med Chem 54: 7648-62 (2011)


Article DOI: 10.1021/jm2009716
BindingDB Entry DOI: 10.7270/Q23T9HQV
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50247129
PNG
(1,3-dicycloheptyl-2-((6,6-dimethyl-5,6-dihydroimid...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCCC3)=N/C3CCCCCC3)=CSC2=N1
Show InChI InChI=1S/C23H38N4S2/c1-23(2)17-27-20(16-29-22(27)26-23)15-28-21(24-18-11-7-3-4-8-12-18)25-19-13-9-5-6-10-14-19/h16,18-19H,3-15,17H2,1-2H3,(H,24,25)
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n/an/a 2.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379089
PNG
(CHEMBL2012526)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1/C128H201N39O27S2/c1-71(2)60-92(157-116(186)98(68-169)163-120(190)103(72(3)4)165-119(189)101-34-20-58-166(101)121(191)84(133)24-7-11-49-129)111(181)162-97(67-168)115(185)158-93(62-73-36-43-80(170)44-37-73)106(176)144-52-14-10-26-85-102(173)66-79(104(174)156-91(123(193)194)32-19-57-149-128(142)143)69-195-196-70-99(164-114(184)96(65-76-35-42-77-22-5-6-23-78(77)61-76)159-110(180)87(29-16-54-146-125(136)137)151-105(175)83(132)25-15-53-145-124(134)135)117(187)160-94(63-74-38-45-81(171)46-39-74)112(182)154-89(31-18-56-148-127(140)141)108(178)152-86(27-8-12-50-130)109(179)155-90(28-9-13-51-131)122(192)167-59-21-33-100(167)118(188)161-95(64-75-40-47-82(172)48-41-75)113(183)153-88(107(177)150-85)30-17-55-147-126(138)139/h5-6,22-23,35-48,61,71-72,79,83-101,103,168-172H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,144,176)(H,150,177)(H,151,175)(H,152,178)(H,153,183)(H,154,182)(H,155,179)(H,156,174)(H,157,186)(H,158,185)(H,159,180)(H,160,187)(H,161,188)(H,162,181)(H,163,190)(H,164,184)(H,165,189)(H,193,194)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/s2
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n/an/a 2.22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458252
PNG
(CHEMBL4214960)
Show SMILES Cl.CN(Cc1cc(ncn1)N1CCN(C)CC1)C1CCCc2cccnc12
Show InChI InChI=1S/C20H28N6.ClH/c1-24-9-11-26(12-10-24)19-13-17(22-15-23-19)14-25(2)18-7-3-5-16-6-4-8-21-20(16)18;/h4,6,8,13,15,18H,3,5,7,9-12,14H2,1-2H3;1H
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n/an/a 2.30n/an/an/an/an/an/a



Soochow University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds foll...


Eur J Med Chem 149: 30-44 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/s2
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n/an/a 2.41n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced increase in intracellular calcium level treated 1...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
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n/an/a 2.80n/an/an/an/an/an/a



National Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cells


Antimicrob Agents Chemother 53: 2940-8 (2009)


Article DOI: 10.1128/AAC.01727-08
BindingDB Entry DOI: 10.7270/Q2GF0TR7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50449948
PNG
(CHEMBL4173977)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCN2CCC[C@H]2C1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C27H37N5/c1-30(26-11-2-6-20-8-4-12-28-27(20)26)18-22-16-24-21(17-29-22)7-3-10-25(24)32-15-14-31-13-5-9-23(31)19-32/h3-4,7-8,10,12,22-23,26,29H,2,5-6,9,11,13-19H2,1H3/t22-,23+,26+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed b...


J Med Chem 61: 7168-7188 (2018)

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
Show InChI InChI=1/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+/s2
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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))
BDBM50202356
PNG
(CHEMBL218806 | cyclo(-D-Tyr-D-MeArg-L-Arg-L-Nal-Gl...)
Show SMILES CN1[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C1=O
Show InChI InChI=1/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/s2
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n/an/a 3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50363973
PNG
(CHEMBL1949738)
Show SMILES CN1[C@H](CCCNC(=O)CCCCCCC(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show InChI InChI=1/C80H104N18O14/c1-97-65(75(109)93-59(19-11-39-87-79(81)82)73(107)95-61(45-51-25-31-53-15-7-9-17-55(53)41-51)71(105)89-47-69(103)91-63(77(97)111)43-49-27-33-57(99)34-28-49)21-13-37-85-67(101)23-5-3-4-6-24-68(102)86-38-14-22-66-76(110)94-60(20-12-40-88-80(83)84)74(108)96-62(46-52-26-32-54-16-8-10-18-56(54)42-52)72(106)90-48-70(104)92-64(78(112)98(66)2)44-50-29-35-58(100)36-30-50/h7-10,15-18,25-36,41-42,59-66,99-100H,3-6,11-14,19-24,37-40,43-48H2,1-2H3,(H,85,101)(H,86,102)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H,93,109)(H,94,110)(H,95,107)(H,96,108)(H4,81,82,87)(H4,83,84,88)/t59-,60-,61-,62-,63+,64+,65+,66+/s2
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n/an/a 3n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting


J Med Chem 54: 7648-62 (2011)


Article DOI: 10.1021/jm2009716
BindingDB Entry DOI: 10.7270/Q23T9HQV
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
Show InChI InChI=1/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+/s2
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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))
BDBM50247015
PNG
(1,3-dicycloheptyl-2-((5,6-dihydroimidazo[2,1-b]thi...)
Show SMILES C(S\C(NC1CCCCCC1)=N/C1CCCCCC1)C1=CSC2=NCCN12
Show InChI InChI=1S/C21H34N4S2/c1-2-6-10-17(9-5-1)23-20(24-18-11-7-3-4-8-12-18)26-15-19-16-27-21-22-13-14-25(19)21/h16-18H,1-15H2,(H,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/s2
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n/an/a 3.36n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50316633
PNG
((S)-N-((4-(3-(dimethylamino)propyl)isoquinolin-3-y...)
Show SMILES CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc23)ncc2ccccc12
Show InChI InChI=1/C25H32N4/c1-28(2)16-8-13-22-21-12-5-4-9-20(21)17-27-23(22)18-29(3)24-14-6-10-19-11-7-15-26-25(19)24/h4-5,7,9,11-12,15,17,24H,6,8,10,13-14,16,18H2,1-3H3/t24-/s2
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n/an/a 3.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50449934
PNG
(CHEMBL4162609)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCN2CCC[C@@H]2C1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C27H37N5/c1-30(26-11-2-6-20-8-4-12-28-27(20)26)18-22-16-24-21(17-29-22)7-3-10-25(24)32-15-14-31-13-5-9-23(31)19-32/h3-4,7-8,10,12,22-23,26,29H,2,5-6,9,11,13-19H2,1H3/t22-,23-,26+/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed b...


J Med Chem 61: 7168-7188 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50270038
PNG
(CHEMBL4062223)
Show SMILES FC1(F)CCC(CC1)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C29H40F2N4/c30-29(31)14-12-25(13-15-29)32-16-3-4-18-35(27-11-5-9-22-10-6-17-33-28(22)27)21-26-19-23-7-1-2-8-24(23)20-34-26/h1-2,6-8,10,17,25-27,32,34H,3-5,9,11-16,18-21H2/t26-,27+/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...


J Med Chem 61: 946-979 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50159214
PNG
((2R)-2-{[(3R,6S,9R,12S,17R,20S,23R,26S,29R,34aS)-1...)
Show SMILES COc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCN=C(N)N)cc1
Show InChI InChI=1S/C81H137N33O18S2/c1-44(102-64(118)51(17-8-34-97-77(87)88)103-63(117)49(84)14-7-33-96-76(85)86)62(116)112-59-42-133-134-43-60(71(125)109-56(75(129)130)21-12-37-100-80(93)94)113-68(122)54(20-11-38-101-81(95)131)105-66(120)53(19-10-36-99-79(91)92)107-70(124)58(41-46-25-29-48(132-2)30-26-46)111-73(127)61-22-13-39-114(61)74(128)55(16-4-6-32-83)108-67(121)50(15-3-5-31-82)104-65(119)52(18-9-35-98-78(89)90)106-69(123)57(110-72(59)126)40-45-23-27-47(115)28-24-45/h23-30,44,49-61,115H,3-22,31-43,82-84H2,1-2H3,(H,102,118)(H,103,117)(H,104,119)(H,105,120)(H,106,123)(H,107,124)(H,108,121)(H,109,125)(H,110,126)(H,111,127)(H,112,116)(H,113,122)(H,129,130)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)(H3,95,101,131)/t44-,49-,50+,51-,52-,53+,54-,55-,56-,57+,58-,59+,60-,61+/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


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


J Med Chem 48: 380-91 (2005)


Article DOI: 10.1021/jm049429h
BindingDB Entry DOI: 10.7270/Q27S7N98
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458281
PNG
(CHEMBL4217502)
Show SMILES COc1ccc2[nH]c(CNCc3ccc(CN(CCNCc4ccccn4)CCNCc4ccccn4)cc3)nc2c1
Show InChI InChI=1S/C33H40N8O/c1-42-30-12-13-31-32(20-30)40-33(39-31)24-36-21-26-8-10-27(11-9-26)25-41(18-16-34-22-28-6-2-4-14-37-28)19-17-35-23-29-7-3-5-15-38-29/h2-15,20,34-36H,16-19,21-25H2,1H3,(H,39,40)
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n/an/a<4n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM221857
PNG
(US9314468, Table 7, Compound 144)
Show SMILES NCCCCN(Cc1nccc2c3ccccc3n(CC3CC3)c12)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C29H35N5/c30-15-3-4-18-33(27-11-5-7-22-8-6-16-32-28(22)27)20-25-29-24(14-17-31-25)23-9-1-2-10-26(23)34(29)19-21-12-13-21/h1-2,6,8-10,14,16-17,21,27H,3-5,7,11-13,15,18-20,30H2/t27-/s2
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n/an/a 4n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458294
PNG
(CHEMBL4210165)
Show SMILES C(CN(CCNCc1ccccn1)Cc1ccc(CNCc2nc3ccccc3[nH]2)cc1)NCc1ccccn1
Show InChI InChI=1S/C32H38N8/c1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-16,33-35H,17-25H2,(H,38,39)
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n/an/a<4n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM221834
PNG
(US9314468, Table 7, Compound 121)
Show SMILES NCCCCN(Cc1nccc2c3ccccc3n(CCCN3CCNC(=O)C3)c12)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C32H41N7O/c33-14-3-4-19-38(29-12-5-8-24-9-6-15-36-31(24)29)22-27-32-26(13-16-34-27)25-10-1-2-11-28(25)39(32)20-7-18-37-21-17-35-30(40)23-37/h1-2,6,9-11,13,15-16,29H,3-5,7-8,12,14,17-23,33H2,(H,35,40)/t29-/s2
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n/an/a 4n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM221796
PNG
(US9314468, Table 7, Compound 83)
Show SMILES NCCCCN(Cc1nccc2c3ccccc3n(CCN3CCOCC3)c12)[C@H]1CCCc2cccnc12
Show InChI InChI=1/C31H40N6O/c32-13-3-4-16-36(29-11-5-7-24-8-6-14-34-30(24)29)23-27-31-26(12-15-33-27)25-9-1-2-10-28(25)37(31)18-17-35-19-21-38-22-20-35/h1-2,6,8-10,12,14-15,29H,3-5,7,11,13,16-23,32H2/t29-/s2
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n/an/a 4n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202350
PNG
(CHEMBL219474 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(18-21-10-13-25(48)14-11-21)31(50)43-20-30(49)44-29(34(53)46-26)19-22-9-12-23-5-1-2-6-24(23)17-22/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-/s2
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UniChem

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n/an/a 4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166106
PNG
(CHEMBL436283 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1/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+/s2
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n/an/a 4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of CXCR4 (unknown origin)


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443544
PNG
(CHEMBL3091684)
Show SMILES CC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1/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+/s2
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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
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