Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50310000'   

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))	BDBM50310000 (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)	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
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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	161	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	161	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	171	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	536	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	553	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	959	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.15E+3	n/a	n/a	n/a	n/a	n/a	n/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