Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50039881   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50385614 (CHEMBL2042118) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]=[#6](-[#7])-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r,w:35.35| Show InChI InChI=1S/C36H48N12O5/c37-31-28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30(50)20-44-31)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,44)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50385613 (CHEMBL2042119) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]=[#6](-[#7])-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r,w:35.35| Show InChI InChI=1S/C36H48N12O5/c37-31-28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30(50)20-44-31)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,44)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28+,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50385615 (CHEMBL2042117) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]=[#6](-[#7])-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r,w:32.33| Show InChI InChI=1S/C36H48N12O5/c37-30-20-44-31(50)28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,45)(H,44,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50385612 (CHEMBL2042120) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]=[#6](-[#7])-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r,w:40.43| Show InChI InChI=1S/C36H48N12O5/c37-31-26(7-3-15-42-35(38)39)47-33(52)27(8-4-16-43-36(40)41)48-34(53)29(18-21-10-13-25(49)14-11-21)45-30(50)20-44-32(51)28(46-31)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,46)(H,44,51)(H,45,50)(H,47,52)(H,48,53)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50385611 (CHEMBL2042232) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]=[#6]-1-[#7] |r,w:51.55| Show InChI InChI=1S/C36H48N12O5/c37-31-26(7-3-15-42-35(38)39)47-34(53)29(18-21-10-13-25(49)14-11-21)45-30(50)20-44-32(51)28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(46-31)8-4-16-43-36(40)41/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,46)(H,44,51)(H,45,50)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50363984 (CHEMBL1949730) Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6]-1=O |r| Show InChI InChI=1S/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+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50166106 (CHEMBL436283 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r| Show InChI InChI=1S/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+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50385609 (CHEMBL2042234) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]=[#6](-[#7])-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r,w:20.20| Show InChI InChI=1S/C36H48N12O5/c37-31-28(18-21-10-13-25(49)14-11-21)45-30(50)20-44-32(51)29(19-22-9-12-23-5-1-2-6-24(23)17-22)48-34(53)27(8-4-16-43-36(40)41)47-33(52)26(46-31)7-3-15-42-35(38)39/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,46)(H,44,51)(H,45,50)(H,47,52)(H,48,53)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	334	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50385610 (CHEMBL2042233) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]=[#6](-[#7])-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r,w:20.20| Show InChI InChI=1S/C36H48N12O5/c37-31-28(18-21-10-13-25(49)14-11-21)45-30(50)20-44-32(51)29(19-22-9-12-23-5-1-2-6-24(23)17-22)48-34(53)27(8-4-16-43-36(40)41)47-33(52)26(46-31)7-3-15-42-35(38)39/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,46)(H,44,51)(H,45,50)(H,47,52)(H,48,53)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28+,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	679	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting				ACS Med Chem Lett 2: 477-480 (2011) Article DOI: 10.1021/ml200047e BindingDB Entry DOI: 10.7270/Q2D21ZNH
					More data for this Ligand-Target Pair