Compile Data Set for Download or QSAR

Found 2352 hits with Last Name = 'liotta' and Initial = 'd'   

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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50304090 (CHEMBL594615 | N-(4-(3-(2-(3,4-Dichlorophenylamino...) Show SMILES CS(=O)(=O)Nc1ccc(CCCNCCNc2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C18H23Cl2N3O2S/c1-26(24,25)23-15-6-4-14(5-7-15)3-2-10-21-11-12-22-16-8-9-17(19)18(20)13-16/h4-9,13,21-23H,2-3,10-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells				Bioorg Med Chem 17: 6463-80 (2009) Article DOI: 10.1016/j.bmc.2009.05.085 BindingDB Entry DOI: 10.7270/Q2M61KB5
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50304085 (CHEMBL607819 | N-(2-(3,4-Dichlorophenylamino)ethyl...) Show SMILES CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C17H19Cl2N3O4S/c1-27(24,25)22-12-2-5-14(6-3-12)26-11-17(23)21-9-8-20-13-4-7-15(18)16(19)10-13/h2-7,10,20,22H,8-9,11H2,1H3,(H,21,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane				Bioorg Med Chem 17: 6463-80 (2009) Article DOI: 10.1016/j.bmc.2009.05.085 BindingDB Entry DOI: 10.7270/Q2M61KB5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50304088 (CHEMBL596046 | N-(4-(2-(2-(3,4-Dichlorophenylamino...) Show SMILES CS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C17H21Cl2N3O3S/c1-26(23,24)22-13-2-5-15(6-3-13)25-11-10-20-8-9-21-14-4-7-16(18)17(19)12-14/h2-7,12,20-22H,8-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells				Bioorg Med Chem 17: 6463-80 (2009) Article DOI: 10.1016/j.bmc.2009.05.085 BindingDB Entry DOI: 10.7270/Q2M61KB5
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50304087 (CHEMBL596036 | N-(4-(2-(3-(3,4-Dichlorophenyl)-2-o...) Show SMILES CS(=O)(=O)Nc1ccc(OCCN2CCN(C2=O)c2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C18H19Cl2N3O4S/c1-28(25,26)21-13-2-5-15(6-3-13)27-11-10-22-8-9-23(18(22)24)14-4-7-16(19)17(20)12-14/h2-7,12,21H,8-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane				Bioorg Med Chem 17: 6463-80 (2009) Article DOI: 10.1016/j.bmc.2009.05.085 BindingDB Entry DOI: 10.7270/Q2M61KB5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168618 (US9079852, Table F, Compound 3) Show SMILES CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN2CCN(CC2)c2ccc(Cl)cc2)cc1 |r| Show InChI InChI=1S/C20H26ClN3O4S/c1-29(26,27)22-17-4-8-20(9-5-17)28-15-19(25)14-23-10-12-24(13-11-23)18-6-2-16(21)3-7-18/h2-9,19,22,25H,10-15H2,1H3/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	553	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50304086 (CHEMBL594417 | N-(4-(2-(4-(3,4-Dichlorophenyl)pipe...) Show SMILES CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(CC2)c2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C19H21Cl2N3O4S/c1-29(26,27)22-14-2-5-16(6-3-14)28-13-19(25)24-10-8-23(9-11-24)15-4-7-17(20)18(21)12-15/h2-7,12,22H,8-11,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	817	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]ifenprodil form NR2B receptor in Wistar rat cerebral cortex membrane				Bioorg Med Chem 17: 6463-80 (2009) Article DOI: 10.1016/j.bmc.2009.05.085 BindingDB Entry DOI: 10.7270/Q2M61KB5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168620 (US9079852, Table F, Compound 5) Show SMILES O[C@H](COc1ccc2[nH]ncc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168617 (US9079852, Table F, Compound 2) Show SMILES O[C@H](COc1ccc2[nH]c(=O)oc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50304091 (CHEMBL609857 | N-(3,4-Dichlorocinnamyl)-3-(4-(meth...) Show SMILES CS(=O)(=O)Nc1ccc(CCC(=O)NC\C=C\c2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C19H20Cl2N2O3S/c1-27(25,26)23-16-8-4-14(5-9-16)7-11-19(24)22-12-2-3-15-6-10-17(20)18(21)13-15/h2-6,8-10,13,23H,7,11-12H2,1H3,(H,22,24)/b3-2+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells				Bioorg Med Chem 17: 6463-80 (2009) Article DOI: 10.1016/j.bmc.2009.05.085 BindingDB Entry DOI: 10.7270/Q2M61KB5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50304089 (CHEMBL595318 | N-(2-(3,4-Dichlorophenylamino)ethyl...) Show SMILES CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C18H21Cl2N3O3S/c1-27(25,26)23-14-5-2-13(3-6-14)4-9-18(24)22-11-10-21-15-7-8-16(19)17(20)12-15/h2-3,5-8,12,21,23H,4,9-11H2,1H3,(H,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]astemizole from human recombinant ERG expressed in HEK293 cells				Bioorg Med Chem 17: 6463-80 (2009) Article DOI: 10.1016/j.bmc.2009.05.085 BindingDB Entry DOI: 10.7270/Q2M61KB5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168626 (US9079852, Table F, Compound 11) Show SMILES O[C@H](COc1ccc2NC(=O)CCc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H26ClN3O3/c23-17-2-4-18(5-3-17)26-11-9-25(10-12-26)14-19(27)15-29-20-6-7-21-16(13-20)1-8-22(28)24-21/h2-7,13,19,27H,1,8-12,14-15H2,(H,24,28)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168622 (US9079852, Table F, Compound 7) Show SMILES O[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C20H21ClN4O3/c21-14-1-3-15(4-2-14)25-9-7-24(8-10-25)12-16(26)13-28-17-5-6-18-19(11-17)23-20(27)22-18/h1-6,11,16,26H,7-10,12-13H2/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168621 (US9079852, Table F, Compound 6) Show SMILES O[C@H](COc1ccc2[nH]c(=O)ccc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168625 (US9079852, Table F, Compound 10) Show SMILES O[C@H](COc1ccc2[nH]c(=S)[nH]c2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C20H21ClN4O2S/c21-14-1-3-15(4-2-14)25-9-7-24(8-10-25)12-16(26)13-27-17-5-6-18-19(11-17)23-20(28)22-18/h1-6,11,16,26H,7-10,12-13H2/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168624 (US9079852, Table F, Compound 9) Show SMILES O[C@H](COc1ccc2NC(=O)Cc2c1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H24ClN3O3/c22-16-1-3-17(4-2-16)25-9-7-24(8-10-25)13-18(26)14-28-19-5-6-20-15(11-19)12-21(27)23-20/h1-6,11,18,26H,7-10,12-14H2,(H,23,27)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50440057 (CHEMBL2426097) Show SMILES OC(=O)CCC(=O)N1N=C(CC1c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O |c:8| Show InChI InChI=1S/C28H21Cl2N3O4/c29-18-9-5-16(6-10-18)23-15-22(32-33(23)24(34)13-14-25(35)36)27-26(17-7-11-19(30)12-8-17)20-3-1-2-4-21(20)31-28(27)37/h1-12,23H,13-15H2,(H,31,37)(H,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of histamine H2 receptor (unknown origin)				J Med Chem 56: 6434-56 (2013) Article DOI: 10.1021/jm400652r BindingDB Entry DOI: 10.7270/Q26H4JTJ
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168619 (US9079852, Table F, Compound 4) Show SMILES NC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(CC2)c2ccc(Cl)cc2)cc1 |r| Show InChI InChI=1S/C20H25ClN4O3/c21-15-1-5-17(6-2-15)25-11-9-24(10-12-25)13-18(26)14-28-19-7-3-16(4-8-19)23-20(22)27/h1-8,18,26H,9-14H2,(H3,22,23,27)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM168616 (US9079852, Table F, Compound 1) Show SMILES O[C@H](COc1ccc(O)cc1)CN1CCN(CC1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H23ClN2O3/c20-15-1-3-16(4-2-15)22-11-9-21(10-12-22)13-18(24)14-25-19-7-5-17(23)6-8-19/h1-8,18,23-24H,9-14H2/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University; NeurOp, Inc. US Patent					Assay Description Compounds were evaluated for binding to the human ether-a-go-go potassium channel (hERG) expressed in HEK293 cells by displacement of 3[H]-astemizole...				US Patent US9079852 (2015) BindingDB Entry DOI: 10.7270/Q2K35SF5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50538441 (CHEMBL4632471) Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCN(CCO)CC2)c(c1)C1CC1 Show InChI InChI=1S/C32H34N6O2/c1-23-4-5-26(19-25(23)9-11-29-21-33-31-3-2-12-34-38(29)31)32(40)35-28-10-8-27(30(20-28)24-6-7-24)22-37-15-13-36(14-16-37)17-18-39/h2-5,8,10,12,19-21,24,39H,6-7,13-18,22H2,1H3,(H,35,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50322535 (3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50538440 (CHEMBL4642144) Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCN(CCO)CC2)c(Cl)c1 Show InChI InChI=1S/C29H29ClN6O2/c1-21-4-5-23(17-22(21)7-9-26-19-31-28-3-2-10-32-36(26)28)29(38)33-25-8-6-24(27(30)18-25)20-35-13-11-34(12-14-35)15-16-37/h2-6,8,10,17-19,37H,11-16,20H2,1H3,(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50225416 (CHEMBL393882 | TN-14003) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#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@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc2ccccc2c1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C90H141N33O18S2/c91-35-5-3-17-59-75(130)117-64(18-4-6-36-92)84(139)123-43-13-24-70(123)83(138)120-66(46-51-28-33-56(125)34-29-51)79(134)116-61(21-10-40-108-88(101)102)74(129)114-63(23-12-42-110-90(104)141)77(132)121-68(81(136)111-58(71(94)126)19-8-38-106-86(97)98)48-142-143-49-69(82(137)119-65(45-50-26-31-55(124)32-27-50)78(133)115-62(73(128)113-59)22-11-41-109-89(103)140)122-80(135)67(47-52-25-30-53-14-1-2-15-54(53)44-52)118-76(131)60(20-9-39-107-87(99)100)112-72(127)57(93)16-7-37-105-85(95)96/h1-2,14-15,25-34,44,57-70,124-125H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,126)(H,111,136)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,135)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)(H3,104,110,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of CXCR4 in MDA-MB-231 cells				J Med Chem 50: 5655-64 (2007) Article DOI: 10.1021/jm070679i BindingDB Entry DOI: 10.7270/Q2X066RM
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50538439 (CHEMBL4637502) Show SMILES COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C2CC2)CC1 Show InChI InChI=1S/C33H36N6O2/c1-24-5-6-27(20-26(24)10-12-30-22-34-32-4-3-13-35-39(30)32)33(40)36-29-11-9-28(31(21-29)25-7-8-25)23-38-16-14-37(15-17-38)18-19-41-2/h3-6,9,11,13,20-22,25H,7-8,14-19,23H2,1-2H3,(H,36,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.650	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50347490 (CHEMBL1802333) Show SMILES Fc1cnc(Cl)nc1NCc1ccc(CNc2ccnc(NCCN3CCOCC3)n2)cc1 Show InChI InChI=1S/C22H26ClFN8O/c23-21-29-15-18(24)20(31-21)28-14-17-3-1-16(2-4-17)13-27-19-5-6-25-22(30-19)26-7-8-32-9-11-33-12-10-32/h1-6,15H,7-14H2,(H,28,29,31)(H2,25,26,27,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...				J Med Chem 53: 8556-68 (2010) Article DOI: 10.1021/jm100786g BindingDB Entry DOI: 10.7270/Q2PK0GH6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194561 (US9205085, MSX- 192) Show SMILES Fc1cnc(NCc2ccc(CNc3ncc(F)c(Cl)n3)cc2)nc1Cl Show InChI InChI=1S/C16H12Cl2F2N6/c17-13-11(19)7-23-15(25-13)21-5-9-1-2-10(4-3-9)6-22-16-24-8-12(20)14(18)26-16/h1-4,7-8H,5-6H2,(H,21,23,25)(H,22,24,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50443545 (CHEMBL3091683) Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNCc1ccccn1 |r| Show InChI InChI=1S/C29H37N5/c1-2-10-25-20-33-27(19-24(25)9-1)22-34(28-14-7-11-23-12-8-17-32-29(23)28)18-6-5-15-30-21-26-13-3-4-16-31-26/h1-4,8-10,12-13,16-17,27-28,30,33H,5-7,11,14-15,18-22H2/t27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	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 Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay				ACS Med Chem Lett 4: 1025-30 (2013) Article DOI: 10.1021/ml400183q BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194562 (US9205085, MSX- 193) Show SMILES Fc1nccc(NCc2ccc(CNc3ccnc(F)n3)cc2)n1 Show InChI InChI=1S/C16H14F2N6/c17-15-19-7-5-13(23-15)21-9-11-1-2-12(4-3-11)10-22-14-6-8-20-16(18)24-14/h1-8H,9-10H2,(H,19,21,23)(H,20,22,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194563 (US9205085, MSX- 194) Show SMILES Fc1cc(F)nc(NCc2ccc(CNc3nc(F)cc(F)n3)cc2)n1 Show InChI InChI=1S/C16H12F4N6/c17-11-5-12(18)24-15(23-11)21-7-9-1-2-10(4-3-9)8-22-16-25-13(19)6-14(20)26-16/h1-6H,7-8H2,(H,21,23,24)(H,22,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194565 (US9205085, MSX- 197) Show SMILES Fc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1 Show InChI InChI=1S/C17H16FN5/c18-15-6-7-16(22-12-15)21-10-13-2-4-14(5-3-13)11-23-17-19-8-1-9-20-17/h1-9,12H,10-11H2,(H,21,22)(H,19,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194568 (US9205085, MSX- 201) Show SMILES COc1nc(NCc2ccc(CNc3ncc(F)c(OC)n3)cc2)ncc1F Show InChI InChI=1S/C18H18F2N6O2/c1-27-15-13(19)9-23-17(25-15)21-7-11-3-5-12(6-4-11)8-22-18-24-10-14(20)16(26-18)28-2/h3-6,9-10H,7-8H2,1-2H3,(H,21,23,25)(H,22,24,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194569 (US9205085, MSX- 202) Show SMILES OCc1ccc(CNc2ccccc2[N+]([O-])=O)cc1 Show InChI InChI=1S/C14H14N2O3/c17-10-12-7-5-11(6-8-12)9-15-13-3-1-2-4-14(13)16(18)19/h1-8,15,17H,9-10H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194570 (US9205085, MSX- 203) Show SMILES [O-][N+](=O)c1cccc(NCc2ccc(CNc3cccc(c3)[N+]([O-])=O)cc2)c1 Show InChI InChI=1S/C20H18N4O4/c25-23(26)19-5-1-3-17(11-19)21-13-15-7-9-16(10-8-15)14-22-18-4-2-6-20(12-18)24(27)28/h1-12,21-22H,13-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194573 (US9205085, MSX- 207) Show SMILES FCc1ccc(CNc2ncccn2)cc1 Show InChI InChI=1S/C12H12FN3/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12/h1-7H,8-9H2,(H,14,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194582 (US9205085, MSX- 221) Show SMILES Clc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1 Show InChI InChI=1S/C17H16ClN5/c18-15-3-1-4-16(23-15)21-11-13-5-7-14(8-6-13)12-22-17-19-9-2-10-20-17/h1-10H,11-12H2,(H,21,23)(H,19,20,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194583 (US9205085, MSX- 222) Show SMILES Fc1cccc(NCc2ccc(CNc3ncccn3)cc2)n1 Show InChI InChI=1S/C17H16FN5/c18-15-3-1-4-16(23-15)21-11-13-5-7-14(8-6-13)12-22-17-19-9-2-10-20-17/h1-10H,11-12H2,(H,21,23)(H,19,20,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194584 (US9205085, MSX-207) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N Show InChI InChI=1S/C90H141N33O18S2/c91-35-5-3-17-59-75(130)117-64(18-4-6-36-92)84(139)123-43-13-24-70(123)83(138)120-66(46-51-28-33-56(125)34-29-51)79(134)116-61(21-10-40-108-88(101)102)74(129)114-63(23-12-42-110-90(104)141)77(132)121-68(81(136)111-58(71(94)126)19-8-38-106-86(97)98)48-142-143-49-69(82(137)119-65(45-50-26-31-55(124)32-27-50)78(133)115-62(73(128)113-59)22-11-41-109-89(103)140)122-80(135)67(47-52-25-30-53-14-1-2-15-54(53)44-52)118-76(131)60(20-9-39-107-87(99)100)112-72(127)57(93)16-7-37-105-85(95)96/h1-2,14-15,25-34,44,57-70,124-125H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,126)(H,111,136)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,135)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)(H3,104,110,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Rattus norvegicus (Rat))	BDBM194521 (US9205085, MSX- 205) Show SMILES COc1cccc(NCc2ccc(CNc3cccc(OC)c3)cc2)c1 Show InChI InChI=1S/C22H24N2O2/c1-25-21-7-3-5-19(13-21)23-15-17-9-11-18(12-10-17)16-24-20-6-4-8-22(14-20)26-2/h3-14,23-24H,15-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Emory University US Patent					Assay Description A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high ...				US Patent US9205085 (2015) BindingDB Entry DOI: 10.7270/Q2FF3R5M
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50538442 (CHEMBL4638981) Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2Cc3cn[nH]c3C2)c(Cl)c1 Show InChI InChI=1S/C28H22ClN7O/c1-18-4-5-20(11-19(18)7-9-24-14-30-27-3-2-10-32-36(24)27)28(37)33-23-8-6-21(25(29)12-23)15-35-16-22-13-31-34-26(22)17-35/h2-6,8,10-14H,15-17H2,1H3,(H,31,34)(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of ABL1 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based r...				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50225415 (CHEMBL237830 | N,N'-di-2-pyridinyl-1,4-benzenedime...) Show SMILES C(Nc1ccccn1)c1ccc(CNc2ccccn2)cc1 Show InChI InChI=1S/C18H18N4/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2,(H,19,21)(H,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 assessed as inhibition of CXCL12-induced cAMP production pretreated fo...				J Med Chem 53: 8556-68 (2010) Article DOI: 10.1021/jm100786g BindingDB Entry DOI: 10.7270/Q2PK0GH6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50125950 (CHEMBL3627793) Show SMILES NCCCCN(C[C@H]1CN(CCN1)C(=O)c1ccccc1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C25H35N5O/c26-13-4-5-16-29(23-12-6-10-20-11-7-14-28-24(20)23)18-22-19-30(17-15-27-22)25(31)21-8-2-1-3-9-21/h1-3,7-9,11,14,22-23,27H,4-6,10,12-13,15-19,26H2/t22-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Emory Institute for Drug Development Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)				Bioorg Med Chem Lett 25: 4950-5 (2015) Article DOI: 10.1016/j.bmcl.2015.04.036 BindingDB Entry DOI: 10.7270/Q24Q7WST
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50125954 (CHEMBL3627858) Show SMILES NCCCCN(C[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H35N5O2S/c25-13-4-5-16-28(23-12-6-8-20-9-7-14-27-24(20)23)18-21-19-29(17-15-26-21)32(30,31)22-10-2-1-3-11-22/h1-3,7,9-11,14,21,23,26H,4-6,8,12-13,15-19,25H2/t21-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Emory Institute for Drug Development Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)				Bioorg Med Chem Lett 25: 4950-5 (2015) Article DOI: 10.1016/j.bmcl.2015.04.036 BindingDB Entry DOI: 10.7270/Q24Q7WST
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor alpha (Homo sapiens (Human))	BDBM50538442 (CHEMBL4638981) Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2Cc3cn[nH]c3C2)c(Cl)c1 Show InChI InChI=1S/C28H22ClN7O/c1-18-4-5-20(11-19(18)7-9-24-14-30-27-3-2-10-32-36(24)27)28(37)33-23-8-6-21(25(29)12-23)15-35-16-22-13-31-34-26(22)17-35/h2-6,8,10-14H,15-17H2,1H3,(H,31,34)(H,33,37)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of PDGFRalpha (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting b...				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50125958 (CHEMBL3627862) Show SMILES NCCCCN(C[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H34ClN5O2S/c25-20-8-10-22(11-9-20)33(31,32)30-16-14-27-21(18-30)17-29(15-2-1-12-26)23-7-3-5-19-6-4-13-28-24(19)23/h4,6,8-11,13,21,23,27H,1-3,5,7,12,14-18,26H2/t21-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Emory Institute for Drug Development Curated by ChEMBL					Assay Description Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)				Bioorg Med Chem Lett 25: 4950-5 (2015) Article DOI: 10.1016/j.bmcl.2015.04.036 BindingDB Entry DOI: 10.7270/Q24Q7WST
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor alpha (Homo sapiens (Human))	BDBM50538438 (CHEMBL4640297) Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCC3C=NNC3C2)c(Cl)c1 |c:33| Show InChI InChI=1S/C29H26ClN7O/c1-19-4-5-21(13-20(19)7-9-25-16-31-28-3-2-11-33-37(25)28)29(38)34-24-8-6-23(26(30)14-24)17-36-12-10-22-15-32-35-27(22)18-36/h2-6,8,11,13-16,22,27,35H,10,12,17-18H2,1H3,(H,34,38)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of PDGFRalpha (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting b...				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50449948 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	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 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
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM50347388 (CHEMBL1234833) Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r| Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Imperial College London Curated by ChEMBL					Assay Description Inhibition of CDK2/cyclinE assessed as amount of ATP released by luciferase activity based PKLight assay				J Med Chem 53: 8508-22 (2010) Article DOI: 10.1021/jm100732t BindingDB Entry DOI: 10.7270/Q2B858GZ
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50443543 (CHEMBL3091685) Show SMILES NC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C24H33N5O/c25-24(30)27-12-3-4-14-29(22-11-5-9-18-10-6-13-26-23(18)22)17-21-15-19-7-1-2-8-20(19)16-28-21/h1-2,6-8,10,13,21-22,28H,3-5,9,11-12,14-17H2,(H3,25,27,30)/t21-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	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 Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay				ACS Med Chem Lett 4: 1025-30 (2013) Article DOI: 10.1021/ml400183q BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50443541 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	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 Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay				ACS Med Chem Lett 4: 1025-30 (2013) Article DOI: 10.1021/ml400183q BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50538438 (CHEMBL4640297) Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCC3C=NNC3C2)c(Cl)c1 |c:33| Show InChI InChI=1S/C29H26ClN7O/c1-19-4-5-21(13-20(19)7-9-25-16-31-28-3-2-11-33-37(25)28)29(38)34-24-8-6-23(26(30)14-24)17-36-12-10-22-15-32-35-27(22)18-36/h2-6,8,11,13-16,22,27,35H,10,12,17-18H2,1H3,(H,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of ABL1 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based r...				ACS Med Chem Lett 11: 491-496 (2020) Article DOI: 10.1021/acsmedchemlett.9b00612 BindingDB Entry DOI: 10.7270/Q2377D68
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50449934 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	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 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

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