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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'paiva' and Initial = 'aa'   
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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503098
PNG
(CHEMBL4582324)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)cc1C
Show InChI InChI=1S/C34H38N8O4/c1-21-18-22(10-12-27(21)37-31(43)26-19-35-41-20-24(46-5)11-13-28(26)41)36-32(44)30-25-8-6-7-9-29(25)42(39-30)23-14-16-40(17-15-23)33(45)38-34(2,3)4/h6-13,18-20,23H,14-17H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503099
PNG
(CHEMBL4545269)
Show SMILES Cc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)CC(C)(C)C#N)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
Show InChI InChI=1S/C34H34N8O3/c1-22-18-23(11-12-27(22)38-32(44)26-20-36-41-15-7-6-9-28(26)41)37-33(45)31-25-8-4-5-10-29(25)42(39-31)24-13-16-40(17-14-24)30(43)19-34(2,3)21-35/h4-12,15,18,20,24H,13-14,16-17,19H2,1-3H3,(H,37,45)(H,38,44)
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n/an/a<3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503098
PNG
(CHEMBL4582324)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)cc1C
Show InChI InChI=1S/C34H38N8O4/c1-21-18-22(10-12-27(21)37-31(43)26-19-35-41-20-24(46-5)11-13-28(26)41)36-32(44)30-25-8-6-7-9-29(25)42(39-30)23-14-16-40(17-15-23)33(45)38-34(2,3)4/h6-13,18-20,23H,14-17H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)
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n/an/a<3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503095
PNG
(CHEMBL4577049)
Show SMILES Cc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
Show InChI InChI=1S/C33H36N8O3/c1-21-19-22(12-13-26(21)36-30(42)25-20-34-40-16-8-7-10-27(25)40)35-31(43)29-24-9-5-6-11-28(24)41(38-29)23-14-17-39(18-15-23)32(44)37-33(2,3)4/h5-13,16,19-20,23H,14-15,17-18H2,1-4H3,(H,35,43)(H,36,42)(H,37,44)
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n/an/a<3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503102
PNG
(CHEMBL4445994)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)CC(C)(C)C#N)c3ccc(F)cc23)cc1Cl
Show InChI InChI=1S/C34H32ClFN8O4/c1-34(2,19-37)16-30(45)42-12-10-22(11-13-42)44-29-8-4-20(36)14-24(29)31(41-44)33(47)39-21-5-7-27(26(35)15-21)40-32(46)25-17-38-43-18-23(48-3)6-9-28(25)43/h4-9,14-15,17-18,22H,10-13,16H2,1-3H3,(H,39,47)(H,40,46)
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n/an/a<3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503100
PNG
(CHEMBL4443654)
Show SMILES CC(C)(C)NC(=O)N1CCC(CC1)n1nc(C(=O)Nc2ccc(NC(=O)c3cnn4ccccc34)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C32H33ClN8O3/c1-32(2,3)37-31(44)39-16-13-21(14-17-39)41-27-10-5-4-8-22(27)28(38-41)30(43)35-20-11-12-25(24(33)18-20)36-29(42)23-19-34-40-15-7-6-9-26(23)40/h4-12,15,18-19,21H,13-14,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503099
PNG
(CHEMBL4545269)
Show SMILES Cc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)CC(C)(C)C#N)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
Show InChI InChI=1S/C34H34N8O3/c1-22-18-23(11-12-27(22)38-32(44)26-20-36-41-15-7-6-9-28(26)41)37-33(45)31-25-8-4-5-10-29(25)42(39-31)24-13-16-40(17-14-24)30(43)19-34(2,3)21-35/h4-12,15,18,20,24H,13-14,16-17,19H2,1-3H3,(H,37,45)(H,38,44)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503106
PNG
(CHEMBL4537527)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccc(F)cc23)cc1Cl
Show InChI InChI=1S/C33H34ClFN8O4/c1-33(2,3)39-32(46)41-13-11-21(12-14-41)43-28-9-5-19(35)15-23(28)29(40-43)31(45)37-20-6-8-26(25(34)16-20)38-30(44)24-17-36-42-18-22(47-4)7-10-27(24)42/h5-10,15-18,21H,11-14H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503095
PNG
(CHEMBL4577049)
Show SMILES Cc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
Show InChI InChI=1S/C33H36N8O3/c1-21-19-22(12-13-26(21)36-30(42)25-20-34-40-16-8-7-10-27(25)40)35-31(43)29-24-9-5-6-11-28(24)41(38-29)23-14-17-39(18-15-23)32(44)37-33(2,3)4/h5-13,16,19-20,23H,14-15,17-18H2,1-4H3,(H,35,43)(H,36,42)(H,37,44)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503102
PNG
(CHEMBL4445994)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)CC(C)(C)C#N)c3ccc(F)cc23)cc1Cl
Show InChI InChI=1S/C34H32ClFN8O4/c1-34(2,19-37)16-30(45)42-12-10-22(11-13-42)44-29-8-4-20(36)14-24(29)31(41-44)33(47)39-21-5-7-27(26(35)15-21)40-32(46)25-17-38-43-18-23(48-3)6-9-28(25)43/h4-9,14-15,17-18,22H,10-13,16H2,1-3H3,(H,39,47)(H,40,46)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503100
PNG
(CHEMBL4443654)
Show SMILES CC(C)(C)NC(=O)N1CCC(CC1)n1nc(C(=O)Nc2ccc(NC(=O)c3cnn4ccccc34)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C32H33ClN8O3/c1-32(2,3)37-31(44)39-16-13-21(14-17-39)41-27-10-5-4-8-22(27)28(38-41)30(43)35-20-11-12-25(24(33)18-20)36-29(42)23-19-34-40-15-7-6-9-26(23)40/h4-12,15,18-19,21H,13-14,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503106
PNG
(CHEMBL4537527)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccc(F)cc23)cc1Cl
Show InChI InChI=1S/C33H34ClFN8O4/c1-33(2,3)39-32(46)41-13-11-21(12-14-41)43-28-9-5-19(35)15-23(28)29(40-43)31(45)37-20-6-8-26(25(34)16-20)38-30(44)24-17-36-42-18-22(47-4)7-10-27(24)42/h5-10,15-18,21H,11-14H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503107
PNG
(CHEMBL4437906)
Show SMILES CCc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)ccc1-c1n[nH]c(=O)c(C)c1C
Show InChI InChI=1S/C32H39N7O3/c1-7-21-18-22(12-13-24(21)27-19(2)20(3)29(40)36-35-27)33-30(41)28-25-10-8-9-11-26(25)39(37-28)23-14-16-38(17-15-23)31(42)34-32(4,5)6/h8-13,18,23H,7,14-17H2,1-6H3,(H,33,41)(H,34,42)(H,36,40)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
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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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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503101
PNG
(CHEMBL4469360)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C)c3ccccc23)cc1C
Show InChI InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503105
PNG
(CHEMBL4483095)
Show SMILES CC(C)(C)NC(=O)N1CCC(CC1)n1nc(C(=O)Nc2ccc(NC(=O)c3cnn4ccccc34)cc2)c2ccccc12
Show InChI InChI=1S/C32H34N8O3/c1-32(2,3)36-31(43)38-18-15-23(16-19-38)40-27-10-5-4-8-24(27)28(37-40)30(42)35-22-13-11-21(12-14-22)34-29(41)25-20-33-39-17-7-6-9-26(25)39/h4-14,17,20,23H,15-16,18-19H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
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))		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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503105
PNG
(CHEMBL4483095)
Show SMILES CC(C)(C)NC(=O)N1CCC(CC1)n1nc(C(=O)Nc2ccc(NC(=O)c3cnn4ccccc34)cc2)c2ccccc12
Show InChI InChI=1S/C32H34N8O3/c1-32(2,3)36-31(43)38-18-15-23(16-19-38)40-27-10-5-4-8-24(27)28(37-40)30(42)35-22-13-11-21(12-14-22)34-29(41)25-20-33-39-17-7-6-9-26(25)39/h4-14,17,20,23H,15-16,18-19H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50503098
PNG
(CHEMBL4582324)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)cc1C
Show InChI InChI=1S/C34H38N8O4/c1-21-18-22(10-12-27(21)37-31(43)26-19-35-41-20-24(46-5)11-13-28(26)41)36-32(44)30-25-8-6-7-9-29(25)42(39-30)23-14-16-40(17-15-23)33(45)38-34(2,3)4/h6-13,18-20,23H,14-17H2,1-5H3,(H,36,44)(H,37,43)(H,38,45)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50503101
PNG
(CHEMBL4469360)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C)c3ccccc23)cc1C
Show InChI InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)
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n/an/a 42n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503101
PNG
(CHEMBL4469360)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C)c3ccccc23)cc1C
Show InChI InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)
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n/an/a 42n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286420
PNG
(CHEMBL4168126)
Show SMILES C[C@H](N(CCCCN)C[C@H]1Cc2ccccc2CN1)c1ccccn1 |r|
Show InChI InChI=1S/C21H30N4/c1-17(21-10-4-6-12-23-21)25(13-7-5-11-22)16-20-14-18-8-2-3-9-19(18)15-24-20/h2-4,6,8-10,12,17,20,24H,5,7,11,13-16,22H2,1H3/t17-,20+/m0/s1
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n/an/a 62n/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))		BDBM50286299
PNG
(CHEMBL4169334)
Show SMILES Cc1cnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c(C)c1 |r|
Show InChI InChI=1S/C22H32N4/c1-17-11-18(2)22(25-13-17)16-26(10-6-5-9-23)15-21-12-19-7-3-4-8-20(19)14-24-21/h3-4,7-8,11,13,21,24H,5-6,9-10,12,14-16,23H2,1-2H3/t21-/m1/s1
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n/an/a 69n/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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503104
PNG
(CHEMBL4591137)
Show SMILES CCc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)ccc1-c1n[nH]c(=O)cc1C
Show InChI InChI=1S/C31H37N7O3/c1-6-20-18-21(11-12-23(20)27-19(2)17-26(39)34-35-27)32-29(40)28-24-9-7-8-10-25(24)38(36-28)22-13-15-37(16-14-22)30(41)33-31(3,4)5/h7-12,17-18,22H,6,13-16H2,1-5H3,(H,32,40)(H,33,41)(H,34,39)
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286403
PNG
(CHEMBL4176238)
Show SMILES Cc1ccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)nc1 |r|
Show InChI InChI=1S/C21H30N4/c1-17-8-9-20(23-13-17)15-25(11-5-4-10-22)16-21-12-18-6-2-3-7-19(18)14-24-21/h2-3,6-9,13,21,24H,4-5,10-12,14-16,22H2,1H3/t21-/m1/s1
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n/an/a 71n/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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503103
PNG
(CHEMBL4555519)
Show SMILES CC(C)(C)NC(=O)N1CCC(CC1)n1nc(C(=O)Nc2ccc(c(Cl)c2)-c2ccc(=O)[nH]n2)c2ccccc12
Show InChI InChI=1S/C28H30ClN7O3/c1-28(2,3)31-27(39)35-14-12-18(13-15-35)36-23-7-5-4-6-20(23)25(34-36)26(38)30-17-8-9-19(21(29)16-17)22-10-11-24(37)33-32-22/h4-11,16,18H,12-15H2,1-3H3,(H,30,38)(H,31,39)(H,33,37)
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n/an/a 79n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503108
PNG
(CHEMBL4518970)
Show SMILES Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)cc1Cl
Show InChI InChI=1S/C29H32ClN7O3/c1-17-15-24(38)33-34-25(17)20-10-9-18(16-22(20)30)31-27(39)26-21-7-5-6-8-23(21)37(35-26)19-11-13-36(14-12-19)28(40)32-29(2,3)4/h5-10,15-16,19H,11-14H2,1-4H3,(H,31,39)(H,32,40)(H,33,38)
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n/an/a 80n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50503106
PNG
(CHEMBL4537527)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccc(F)cc23)cc1Cl
Show InChI InChI=1S/C33H34ClFN8O4/c1-33(2,3)39-32(46)41-13-11-21(12-14-41)43-28-9-5-19(35)15-23(28)29(40-43)31(45)37-20-6-8-26(25(34)16-20)38-30(44)24-17-36-42-18-22(47-4)7-10-27(24)42/h5-10,15-18,21H,11-14H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)
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n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50503095
PNG
(CHEMBL4577049)
Show SMILES Cc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
Show InChI InChI=1S/C33H36N8O3/c1-21-19-22(12-13-26(21)36-30(42)25-20-34-40-16-8-7-10-27(25)40)35-31(43)29-24-9-5-6-11-28(24)41(38-29)23-14-17-39(18-15-23)32(44)37-33(2,3)4/h5-13,16,19-20,23H,14-15,17-18H2,1-4H3,(H,35,43)(H,36,42)(H,37,44)
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n/an/a 120n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286300
PNG
(CHEMBL4161409)
Show SMILES Cc1cc(F)cnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1 |r|
Show InChI InChI=1S/C21H29FN4/c1-16-10-19(22)13-25-21(16)15-26(9-5-4-8-23)14-20-11-17-6-2-3-7-18(17)12-24-20/h2-3,6-7,10,13,20,24H,4-5,8-9,11-12,14-15,23H2,1H3/t20-/m1/s1
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n/an/a 127n/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))		BDBM50286422
PNG
(CHEMBL4165906)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1C1CC1 |r|
Show InChI InChI=1S/C23H32N4/c24-11-3-4-13-27(17-23-22(18-9-10-18)8-5-12-25-23)16-21-14-19-6-1-2-7-20(19)15-26-21/h1-2,5-8,12,18,21,26H,3-4,9-11,13-17,24H2/t21-/m1/s1
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n/an/a 163n/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))		BDBM50286405
PNG
(CHEMBL4175319)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccccn1 |r|
Show InChI InChI=1S/C20H28N4/c21-10-4-6-12-24(15-19-9-3-5-11-22-19)16-20-13-17-7-1-2-8-18(17)14-23-20/h1-3,5,7-9,11,20,23H,4,6,10,12-16,21H2/t20-/m1/s1
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n/an/a 230n/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
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50503099
PNG
(CHEMBL4545269)
Show SMILES Cc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)CC(C)(C)C#N)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
Show InChI InChI=1S/C34H34N8O3/c1-22-18-23(11-12-27(22)38-32(44)26-20-36-41-15-7-6-9-28(26)41)37-33(45)31-25-8-4-5-10-29(25)42(39-31)24-13-16-40(17-14-24)30(43)19-34(2,3)21-35/h4-12,15,18,20,24H,13-14,16-17,19H2,1-3H3,(H,37,45)(H,38,44)
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286291
PNG
(CHEMBL4161140)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccc(F)cn1 |r|
Show InChI InChI=1S/C20H27FN4/c21-18-7-8-19(24-13-18)14-25(10-4-3-9-22)15-20-11-16-5-1-2-6-17(16)12-23-20/h1-2,5-8,13,20,23H,3-4,9-12,14-15,22H2/t20-/m1/s1
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n/an/a 260n/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
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50503102
PNG
(CHEMBL4445994)
Show SMILES COc1ccc2c(cnn2c1)C(=O)Nc1ccc(NC(=O)c2nn(C3CCN(CC3)C(=O)CC(C)(C)C#N)c3ccc(F)cc23)cc1Cl
Show InChI InChI=1S/C34H32ClFN8O4/c1-34(2,19-37)16-30(45)42-12-10-22(11-13-42)44-29-8-4-20(36)14-24(29)31(41-44)33(47)39-21-5-7-27(26(35)15-21)40-32(46)25-17-38-43-18-23(48-3)6-9-28(25)43/h4-9,14-15,17-18,22H,10-13,16H2,1-3H3,(H,39,47)(H,40,46)
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n/an/a 260n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50503100
PNG
(CHEMBL4443654)
Show SMILES CC(C)(C)NC(=O)N1CCC(CC1)n1nc(C(=O)Nc2ccc(NC(=O)c3cnn4ccccc34)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C32H33ClN8O3/c1-32(2,3)37-31(44)39-16-13-21(14-17-39)41-27-10-5-4-8-22(27)28(38-41)30(43)35-20-11-12-25(24(33)18-20)36-29(42)23-19-34-40-15-7-6-9-26(23)40/h4-12,15,18-19,21H,13-14,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)
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n/an/a 300n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286421
PNG
(CHEMBL4172727)
Show SMILES Cc1cnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c(F)c1 |r|
Show InChI InChI=1S/C21H29FN4/c1-16-10-20(22)21(25-12-16)15-26(9-5-4-8-23)14-19-11-17-6-2-3-7-18(17)13-24-19/h2-3,6-7,10,12,19,24H,4-5,8-9,11,13-15,23H2,1H3/t19-/m1/s1
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n/an/a 323n/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))		BDBM50286301
PNG
(CHEMBL4173145)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1C(F)(F)F |r|
Show InChI InChI=1S/C21H27F3N4/c22-21(23,24)19-8-5-10-26-20(19)15-28(11-4-3-9-25)14-18-12-16-6-1-2-7-17(16)13-27-18/h1-2,5-8,10,18,27H,3-4,9,11-15,25H2/t18-/m1/s1
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n/an/a 406n/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
Tyrosine-protein kinase CSK


(Homo sapiens (Human))		BDBM50503096
PNG
(CHEMBL4588040)
Show SMILES CCc1cc(NC(=O)c2nn(C3CCN(CC3)C(=O)NC(C)(C)C)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1
Show InChI InChI=1S/C31H37N7O3/c1-6-20-18-21(11-12-23(20)25-17-19(2)28(39)35-34-25)32-29(40)27-24-9-7-8-10-26(24)38(36-27)22-13-15-37(16-14-22)30(41)33-31(3,4)5/h7-12,17-18,22H,6,13-16H2,1-5H3,(H,32,40)(H,33,41)(H,35,39)
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n/an/a 430n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 1486-1491 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00354
BindingDB Entry DOI: 10.7270/Q25142G4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50286399
PNG
(CHEMBL4176514)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1C=C |r|
Show InChI InChI=1S/C22H30N4/c1-2-18-10-7-12-24-22(18)17-26(13-6-5-11-23)16-21-14-19-8-3-4-9-20(19)15-25-21/h2-4,7-10,12,21,25H,1,5-6,11,13-17,23H2/t21-/m1/s1
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n/an/a 484n/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))		BDBM50286375
PNG
(CHEMBL4162203)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C20H27ClN4/c21-18-7-8-19(24-13-18)14-25(10-4-3-9-22)15-20-11-16-5-1-2-6-17(16)12-23-20/h1-2,5-8,13,20,23H,3-4,9-12,14-15,22H2/t20-/m1/s1
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n/an/a 631n/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))		BDBM50286297
PNG
(CHEMBL4165634)
Show SMILES Cc1ccnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c1 |r|
Show InChI InChI=1S/C21H30N4/c1-17-8-10-23-20(12-17)15-25(11-5-4-9-22)16-21-13-18-6-2-3-7-19(18)14-24-21/h2-3,6-8,10,12,21,24H,4-5,9,11,13-16,22H2,1H3/t21-/m1/s1
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n/an/a 698n/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))		BDBM50286419
PNG
(CHEMBL4160208)
Show SMILES C[C@H](N(CCCCN)C[C@H]1Cc2ccccc2CN1)c1ccc(C)cn1 |r|
Show InChI InChI=1S/C22H32N4/c1-17-9-10-22(25-14-17)18(2)26(12-6-5-11-23)16-21-13-19-7-3-4-8-20(19)15-24-21/h3-4,7-10,14,18,21,24H,5-6,11-13,15-16,23H2,1-2H3/t18-,21+/m0/s1
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n/an/a 1.71E+3n/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))		BDBM50286295
PNG
(CHEMBL4172443)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1Cl |r|
Show InChI InChI=1S/C20H27ClN4/c21-19-8-5-10-23-20(19)15-25(11-4-3-9-22)14-18-12-16-6-1-2-7-17(16)13-24-18/h1-2,5-8,10,18,24H,3-4,9,11-15,22H2/t18-/m1/s1
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n/an/a 1.86E+3n/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))		BDBM50286401
PNG
(CHEMBL4169064)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ncccc1F |r|
Show InChI InChI=1S/C20H27FN4/c21-19-8-5-10-23-20(19)15-25(11-4-3-9-22)14-18-12-16-6-1-2-7-17(16)13-24-18/h1-2,5-8,10,18,24H,3-4,9,11-15,22H2/t18-/m1/s1
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n/an/a 2.12E+3n/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))		BDBM50286303
PNG
(CHEMBL4168512)
Show SMILES Cc1cccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)n1 |r|
Show InChI InChI=1S/C21H30N4/c1-17-7-6-10-20(24-17)15-25(12-5-4-11-22)16-21-13-18-8-2-3-9-19(18)14-23-21/h2-3,6-10,21,23H,4-5,11-16,22H2,1H3/t21-/m1/s1
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n/an/a 2.90E+3n/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
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(Homo sapiens (Human))		BDBM50286297
PNG
(CHEMBL4165634)
Show SMILES Cc1ccnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c1 |r|
Show InChI InChI=1S/C21H30N4/c1-17-8-10-23-20(12-17)15-25(11-5-4-9-22)16-21-13-18-6-2-3-7-19(18)14-24-21/h2-3,6-8,10,12,21,24H,4-5,9,11,13-16,22H2,1H3/t21-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mAChR in human CCRF-CEM cells assessed as inhibition of acetylcholine-stimulated Ca2+ flux pretreated for 25 mins followed by ...

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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