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PubMed code 29522685

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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))		BDBM50244994
PNG
(CHEMBL4092239)
Show SMILES C[C@H](NC(=O)c1cccc(NC(N)=N)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C41H52N12O8S2/c1-23(47-34(55)26-14-8-15-27(20-26)48-41(44)45)33(54)52-31-21-62-63-22-32(39(60)61)53-37(58)30(19-25-12-6-3-7-13-25)51-36(57)29(18-24-10-4-2-5-11-24)50-35(56)28(49-38(31)59)16-9-17-46-40(42)43/h2-8,10-15,20,23,28-32H,9,16-19,21-22H2,1H3,(H,47,55)(H,49,59)(H,50,56)(H,51,57)(H,52,54)(H,53,58)(H,60,61)(H4,42,43,46)(H4,44,45,48)/t23-,28-,29-,30-,31-,32-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244995
PNG
(CHEMBL4083765)
Show SMILES C[C@H](NC(=O)c1ccc(NC(N)=N)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C41H52N12O8S2/c1-23(47-34(55)26-14-16-27(17-15-26)48-41(44)45)33(54)52-31-21-62-63-22-32(39(60)61)53-37(58)30(20-25-11-6-3-7-12-25)51-36(57)29(19-24-9-4-2-5-10-24)50-35(56)28(49-38(31)59)13-8-18-46-40(42)43/h2-7,9-12,14-17,23,28-32H,8,13,18-22H2,1H3,(H,47,55)(H,49,59)(H,50,56)(H,51,57)(H,52,54)(H,53,58)(H,60,61)(H4,42,43,46)(H4,44,45,48)/t23-,28-,29-,30-,31-,32-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244999
PNG
(CHEMBL4094209)
Show SMILES C[C@H](NC(=O)CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C38H54N12O8S2/c1-22(45-30(51)15-9-17-44-38(41)42)31(52)49-28-20-59-60-21-29(36(57)58)50-34(55)27(19-24-12-6-3-7-13-24)48-33(54)26(18-23-10-4-2-5-11-23)47-32(53)25(46-35(28)56)14-8-16-43-37(39)40/h2-7,10-13,22,25-29H,8-9,14-21H2,1H3,(H,45,51)(H,46,56)(H,47,53)(H,48,54)(H,49,52)(H,50,55)(H,57,58)(H4,39,40,43)(H4,41,42,44)/t22-,25-,26-,27-,28-,29-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244996
PNG
(CHEMBL4101762)
Show SMILES C[C@H](NC(=O)C1CCN(CC1)C(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C40H56N12O8S2/c1-23(46-33(54)26-14-17-52(18-15-26)40(43)44)32(53)50-30-21-61-62-22-31(38(59)60)51-36(57)29(20-25-11-6-3-7-12-25)49-35(56)28(19-24-9-4-2-5-10-24)48-34(55)27(47-37(30)58)13-8-16-45-39(41)42/h2-7,9-12,23,26-31H,8,13-22H2,1H3,(H3,43,44)(H,46,54)(H,47,58)(H,48,55)(H,49,56)(H,50,53)(H,51,57)(H,59,60)(H4,41,42,45)/t23-,27-,28-,29-,30-,31-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244997
PNG
(CHEMBL4070596)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C39H57N13O8S2/c1-22-31(53)48-26(14-8-16-45-38(41)42)34(56)52-30(37(59)60)21-62-61-20-29(36(58)50-28(35(57)47-22)19-24-12-6-3-7-13-24)51-33(55)27(15-9-17-46-39(43)44)49-32(54)25(40)18-23-10-4-2-5-11-23/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H,47,57)(H,48,53)(H,49,54)(H,50,58)(H,51,55)(H,52,56)(H,59,60)(H4,41,42,45)(H4,43,44,46)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244998
PNG
(CHEMBL4064541)
Show SMILES C[C@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C39H57N13O8S2/c1-22(47-32(54)25(40)14-8-16-45-38(41)42)31(53)51-29-20-61-62-21-30(37(59)60)52-35(57)28(19-24-12-6-3-7-13-24)50-34(56)27(18-23-10-4-2-5-11-23)49-33(55)26(48-36(29)58)15-9-17-46-39(43)44/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H,47,54)(H,48,58)(H,49,55)(H,50,56)(H,51,53)(H,52,57)(H,59,60)(H4,41,42,45)(H4,43,44,46)/t22-,25+,26-,27-,28-,29-,30-/m0/s1
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%