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Compile Data Set for Download or QSAR

Found 769 hits with Last Name = 'jecs' and Initial = 'e'   
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))		BDBM50449948
PNG
(CHEMBL4173977)
Show SMILES [H][C@@]12CCCN1CCN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449934
PNG
(CHEMBL4162609)
Show SMILES [H][C@]12CCCN1CCN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
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 |r|
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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449947
PNG
(CHEMBL4159234)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(Cc2ccccn2)CC1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C30H38N6/c1-34(29-12-4-7-23-9-6-14-32-30(23)29)21-26-19-27-24(20-33-26)8-5-11-28(27)36-17-15-35(16-18-36)22-25-10-2-3-13-31-25/h2-3,5-6,8-11,13-14,26,29,33H,4,7,12,15-22H2,1H3/t26-,29+/m1/s1
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n/an/a 4.5n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 5n/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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1...

ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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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TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Mus musculus)		BDBM50270016
PNG
(CHEMBL4070320)
Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR4

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 6n/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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1...

ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286298
PNG
(CHEMBL4171469)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCOc2cccnc12 |r|
Show InChI InChI=1S/C22H30N4O/c23-10-3-4-12-26(20-9-13-27-21-8-5-11-24-22(20)21)16-19-14-17-6-1-2-7-18(17)15-25-19/h1-2,5-8,11,19-20,25H,3-4,9-10,12-16,23H2/t19-,20+/m1/s1
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n/an/a 6n/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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1...

ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449944
PNG
(CHEMBL4172669)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H33N5/c1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29/h3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3/t20-,23+/m1/s1
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n/an/a 6.10n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 6.30n/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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 6.30n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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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TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286782
PNG
(CHEMBL4163770)
Show SMILES NCC1CC1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N4/c25-13-20-11-21(20)15-28(23-9-3-7-17-8-4-10-26-24(17)23)16-22-12-18-5-1-2-6-19(18)14-27-22/h1-2,4-6,8,10,20-23,27H,3,7,9,11-16,25H2/t20?,21?,22-,23+/m1/s1
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n/an/a 6.40n/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 CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 ...

ACS Med Chem Lett 9: 89-93 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00406
BindingDB Entry DOI: 10.7270/Q2765HV5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286782
PNG
(CHEMBL4163770)
Show SMILES NCC1CC1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N4/c25-13-20-11-21(20)15-28(23-9-3-7-17-8-4-10-26-24(17)23)16-22-12-18-5-1-2-6-19(18)14-27-22/h1-2,4-6,8,10,20-23,27H,3,7,9,11-16,25H2/t20?,21?,22-,23+/m1/s1
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n/an/a 6.40n/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 CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 ...

ACS Med Chem Lett 9: 89-93 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00406
BindingDB Entry DOI: 10.7270/Q2765HV5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(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 7n/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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1...

ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286783
PNG
(CHEMBL4159607)
Show SMILES C\C(CN)=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N4/c1-18(15-25)11-13-28(23-10-4-8-19-9-5-12-26-24(19)23)17-22-14-20-6-2-3-7-21(20)16-27-22/h2-3,5-7,9,11-12,22-23,27H,4,8,10,13-17,25H2,1H3/b18-11-/t22-,23+/m1/s1
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n/an/a 8.60n/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 CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 ...

ACS Med Chem Lett 9: 89-93 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00406
BindingDB Entry DOI: 10.7270/Q2765HV5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Mus musculus)		BDBM50270018
PNG
(CHEMBL4075205)
Show SMILES C(NC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C28H38N4O/c1-2-8-24-20-31-26(19-23(24)7-1)21-32(16-4-3-14-29-25-12-17-33-18-13-25)27-11-5-9-22-10-6-15-30-28(22)27/h1-4,6-8,10,15,25-27,29,31H,5,9,11-14,16-21H2/b4-3+/t26-,27+/m1/s1
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n/an/a 9.20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR4

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270049
PNG
(CHEMBL4096305)
Show SMILES NC\C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H30N4/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/h1-4,6-8,10,13,21-22,26H,5,9,11-12,14-17,24H2/b4-3-/t21-,22+/m1/s1
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n/an/a 9.30n/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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579580
PNG
(CHEMBL4862509)
Show SMILES [H][C@@]12CN(C)C[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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n/an/a 9.60n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579579
PNG
(CHEMBL4853570)
Show SMILES [H][C@@]12CNC[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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n/an/a 10n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270049
PNG
(CHEMBL4096305)
Show SMILES NC\C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H30N4/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/h1-4,6-8,10,13,21-22,26H,5,9,11-12,14-17,24H2/b4-3-/t21-,22+/m1/s1
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n/an/a 10n/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 CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 ...

ACS Med Chem Lett 9: 89-93 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00406
BindingDB Entry DOI: 10.7270/Q2765HV5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579583
PNG
(CHEMBL4877757)
Show SMILES CN(C)[C@@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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n/an/a 10n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286296
PNG
(CHEMBL4163573)
Show SMILES Cc1cnc2[C@H](CCCc2c1)N(CCCCN)C[C@H]1Cc2ccccc2CN1 |r|
Show InChI InChI=1S/C24H34N4/c1-18-13-20-9-6-10-23(24(20)27-15-18)28(12-5-4-11-25)17-22-14-19-7-2-3-8-21(19)16-26-22/h2-3,7-8,13,15,22-23,26H,4-6,9-12,14,16-17,25H2,1H3/t22-,23+/m1/s1
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n/an/a 11n/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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1...

ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579584
PNG
(CHEMBL4863276)
Show SMILES CN(C)[C@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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n/an/a 11n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579582
PNG
(CHEMBL4875030)
Show SMILES [H][C@@]12CCN(C)[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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n/an/a 11n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579576
PNG
(CHEMBL4857452)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N(C)C1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r|
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n/an/a 13n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449961
PNG
(CHEMBL4163874)
Show SMILES CCN1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
Show InChI InChI=1S/C26H37N5/c1-3-30-13-15-31(16-14-30)24-10-5-8-21-18-28-22(17-23(21)24)19-29(2)25-11-4-7-20-9-6-12-27-26(20)25/h5-6,8-10,12,22,25,28H,3-4,7,11,13-19H2,1-2H3/t22-,25+/m1/s1
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n/an/a 14n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449942
PNG
(CHEMBL4170542)
Show SMILES C[C@H]1CN(C[C@@H](C)N1C)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
Show InChI InChI=1S/C27H39N5/c1-19-16-32(17-20(2)31(19)4)25-11-6-9-22-15-29-23(14-24(22)25)18-30(3)26-12-5-8-21-10-7-13-28-27(21)26/h6-7,9-11,13,19-20,23,26,29H,5,8,12,14-18H2,1-4H3/t19-,20+,23-,26+/m1/s1
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n/an/a 14n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270028
PNG
(CHEMBL4071612)
Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNCc1cccnc1 |r|
Show InChI InChI=1S/C29H37N5/c1-2-10-26-21-33-27(18-25(26)9-1)22-34(28-13-5-11-24-12-7-16-32-29(24)28)17-4-3-14-30-19-23-8-6-15-31-20-23/h1-2,6-10,12,15-16,20,27-28,30,33H,3-5,11,13-14,17-19,21-22H2/t27-,28+/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 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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449938
PNG
(CHEMBL4169280)
Show SMILES CCN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C25H35N5/c1-2-29(24-10-3-6-19-8-5-11-27-25(19)24)18-21-16-22-20(17-28-21)7-4-9-23(22)30-14-12-26-13-15-30/h4-5,7-9,11,21,24,26,28H,2-3,6,10,12-18H2,1H3/t21-,24+/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 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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449963
PNG
(CHEMBL4176701)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)[C@H]1CCCc2cc(C)cnc12 |r|
Show InChI InChI=1S/C25H35N5/c1-18-13-19-5-3-8-24(25(19)28-15-18)29(2)17-21-14-22-20(16-27-21)6-4-7-23(22)30-11-9-26-10-12-30/h4,6-7,13,15,21,24,26-27H,3,5,8-12,14,16-17H2,1-2H3/t21-,24+/m1/s1
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n/an/a 16n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50310000
PNG
(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophenyl...)
Show SMILES Cc1cc(Br)ccc1CNC(=O)c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C27H21Br2ClN6O/c1-17-12-21(29)11-8-19(17)13-32-27(37)25-22(14-35-16-31-15-33-35)26(18-6-9-20(28)10-7-18)36(34-25)24-5-3-2-4-23(24)30/h2-12,15-16H,13-14H2,1H3,(H,32,37)
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n/an/a 16n/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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1...

ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270018
PNG
(CHEMBL4075205)
Show SMILES C(NC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C28H38N4O/c1-2-8-24-20-31-26(19-23(24)7-1)21-32(16-4-3-14-29-25-12-17-33-18-13-25)27-11-5-9-22-10-6-15-30-28(22)27/h1-4,6-8,10,15,25-27,29,31H,5,9,11-14,16-21H2/b4-3+/t26-,27+/m1/s1
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n/an/a 16n/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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449935
PNG
(CHEMBL4171755)
Show SMILES CC(C)N1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
Show InChI InChI=1S/C27H39N5/c1-20(2)31-13-15-32(16-14-31)25-10-5-8-22-18-29-23(17-24(22)25)19-30(3)26-11-4-7-21-9-6-12-28-27(21)26/h5-6,8-10,12,20,23,26,29H,4,7,11,13-19H2,1-3H3/t23-,26+/m1/s1
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n/an/a 17n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50310000
PNG
(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophenyl...)
Show SMILES Cc1cc(Br)ccc1CNC(=O)c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C27H21Br2ClN6O/c1-17-12-21(29)11-8-19(17)13-32-27(37)25-22(14-35-16-31-15-33-35)26(18-6-9-20(28)10-7-18)36(34-25)24-5-3-2-4-23(24)30/h2-12,15-16H,13-14H2,1H3,(H,32,37)
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n/an/a 17n/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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1...

ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50310000
PNG
(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophenyl...)
Show SMILES Cc1cc(Br)ccc1CNC(=O)c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C27H21Br2ClN6O/c1-17-12-21(29)11-8-19(17)13-32-27(37)25-22(14-35-16-31-15-33-35)26(18-6-9-20(28)10-7-18)36(34-25)24-5-3-2-4-23(24)30/h2-12,15-16H,13-14H2,1H3,(H,32,37)
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n/an/a 17n/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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1...

ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270037
PNG
(CHEMBL4070843)
Show SMILES O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1 |r|
Show InChI InChI=1S/C29H42N4O2S/c34-36(35)17-12-23(13-18-36)20-30-14-3-4-16-33(28-11-5-9-24-10-6-15-31-29(24)28)22-27-19-25-7-1-2-8-26(25)21-32-27/h1-2,6-8,10,15,23,27-28,30,32H,3-5,9,11-14,16-22H2/t27-,28+/m1/s1
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n/an/a 17n/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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579585
PNG
(CHEMBL4874526)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2NC1CCNCC1)[C@H]1CCCc2cccnc12 |r|
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n/an/a 18n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449936
PNG
(CHEMBL4169875)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(CC1)c1ccccn1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C29H36N6/c1-33(27-11-4-7-22-9-6-14-31-29(22)27)21-24-19-25-23(20-32-24)8-5-10-26(25)34-15-17-35(18-16-34)28-12-2-3-13-30-28/h2-3,5-6,8-10,12-14,24,27,32H,4,7,11,15-21H2,1H3/t24-,27+/m1/s1
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n/an/a 18n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50579581
PNG
(CHEMBL4862362)
Show SMILES [H][C@]12CCN(C)[C@@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r|
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n/an/a 19n/an/an/an/an/an/a


TBA

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

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270288
PNG
(CHEMBL4062981)
Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNCc1ccccc1 |r|
Show InChI InChI=1S/C30H38N4/c1-2-10-24(11-3-1)21-31-17-6-7-19-34(29-16-8-14-25-15-9-18-32-30(25)29)23-28-20-26-12-4-5-13-27(26)22-33-28/h1-5,9-13,15,18,28-29,31,33H,6-8,14,16-17,19-23H2/t28-,29+/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 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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Mus musculus)		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/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 mouse CXCR4

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449954
PNG
(CHEMBL4161589)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C |r|
Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1
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n/an/a 21n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286398
PNG
(CHEMBL4172866)
Show SMILES Cc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1 |r|
Show InChI InChI=1S/C21H30N4/c1-17-7-6-11-23-21(17)16-25(12-5-4-10-22)15-20-13-18-8-2-3-9-19(18)14-24-20/h2-3,6-9,11,20,24H,4-5,10,12-16,22H2,1H3/t20-/m1/s1
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n/an/a 21n/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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1...

ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449957
PNG
(CHEMBL4163467)
Show SMILES [H][C@@]12CN(c3cccc4CN[C@@H](CN(C)[C@H]5CCCc6cccnc56)Cc34)[C@@]([H])(CN1)C2 |r|
Show InChI InChI=1S/C25H33N5/c1-29(24-9-2-5-17-7-4-10-26-25(17)24)15-20-12-22-18(13-27-20)6-3-8-23(22)30-16-19-11-21(30)14-28-19/h3-4,6-8,10,19-21,24,27-28H,2,5,9,11-16H2,1H3/t19-,20-,21-,24+/m1/s1
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n/an/a 21n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270032
PNG
(CHEMBL4092405)
Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNCc1ccncc1 |r|
Show InChI InChI=1S/C29H37N5/c1-2-8-26-21-33-27(19-25(26)7-1)22-34(28-11-5-9-24-10-6-15-32-29(24)28)18-4-3-14-31-20-23-12-16-30-17-13-23/h1-2,6-8,10,12-13,15-17,27-28,31,33H,3-5,9,11,14,18-22H2/t27-,28+/m1/s1
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n/an/a 23n/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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50449932
PNG
(CHEMBL4167324)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCN(CC1)C1CC1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C27H37N5/c1-30(26-9-2-5-20-7-4-12-28-27(20)26)19-22-17-24-21(18-29-22)6-3-8-25(24)32-15-13-31(14-16-32)23-10-11-23/h3-4,6-8,12,22-23,26,29H,2,5,9-11,13-19H2,1H3/t22-,26+/m1/s1
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n/an/a 24n/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)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270016
PNG
(CHEMBL4070320)
Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1
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n/an/a 24n/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)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286309
PNG
(CHEMBL4164685)
Show SMILES C[C@H](N(CCCCN)C[C@H]1Cc2ccccc2CN1)c1ncccc1C |r|
Show InChI InChI=1S/C22H32N4/c1-17-8-7-12-24-22(17)18(2)26(13-6-5-11-23)16-21-14-19-9-3-4-10-20(19)15-25-21/h3-4,7-10,12,18,21,25H,5-6,11,13-16,23H2,1-2H3/t18-,21+/m0/s1
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n/an/a 24n/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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1...

ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
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