Compile Data Set for Download or QSAR

Found 317 hits with Last Name = 'waelchli' and Initial = 'r'   

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
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50546172 (CHEMBL4762397) Show SMILES CN(Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(cc4)C(C)(C)C)c3C)c12)C(=O)C=C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0140	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174708 (CHEMBL197375 | N-(2-(3-((2R,5S)-4-(4-fluorobenzyl)...) Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O Show InChI InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174703 ((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...) Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50546180 (CHEMBL4749522) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(CC3)C(=O)\C=C\CN3CCCC3)c12 |t:31| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514642 (CHEMBL4593663) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(CC3)C(=O)C=C)c12 |t:31| Show InChI InChI=1S/C31H28FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-10,14-17,19H,1,4-5,11-13H2,2H3,(H,36,39)(H,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174707 ((R)-1-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...) Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(N)=O Show InChI InChI=1S/C22H24ClFN4O2/c1-15-13-27(14-16-2-7-19(24)8-3-16)10-11-28(15)21(29)9-5-17-4-6-18(23)12-20(17)26-22(25)30/h2-9,12,15H,10-11,13-14H2,1H3,(H3,25,26,30)/b9-5+/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BMX (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50546179 (CHEMBL4739958) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3CCN(CC3)C(=O)C=C)c12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174709 (CHEMBL372807 | N-(2-(3-(3-(4-fluorobenzyl)-3,8-dia...) Show SMILES COc1cc(\C=C\C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl Show InChI InChI=1S/C25H27ClFN3O3/c1-16(31)28-23-12-22(26)24(33-2)11-18(23)5-10-25(32)30-20-8-9-21(30)15-29(14-20)13-17-3-6-19(27)7-4-17/h3-7,10-12,20-21H,8-9,13-15H2,1-2H3,(H,28,31)/b10-5+	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at rat CCR1 in CHO-K1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200756 (US9233111, 1) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C2(F)CC2)c1C |c:8| Show InChI InChI=1S/C31H30F2N6O2/c1-18-23(14-22(32)15-25(18)37-29(40)20-4-6-21(7-5-20)31(33)10-11-31)27-24-16-26(36-28(24)35-17-34-27)19-8-12-39(13-9-19)30(41)38(2)3/h4-8,14-17H,9-13H2,1-3H3,(H,37,40)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174711 (CHEMBL197345 | N-(2-(3-((2S,5R)-4-(4-fluorobenzyl)...) Show SMILES C[C@@H]1CN([C@@H](C)CN1Cc1ccc(F)cc1)C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O Show InChI InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200783 (US9233111, 17) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2)C2CC2)c1CO |c:8| Show InChI InChI=1S/C31H32N6O3/c1-36(2)31(40)37-14-12-21(13-15-37)27-16-24-28(32-18-33-29(24)34-27)23-4-3-5-26(25(23)17-38)35-30(39)22-10-8-20(9-11-22)19-6-7-19/h3-5,8-12,16,18-19,38H,6-7,13-15,17H2,1-2H3,(H,35,39)(H,32,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174702 ((R)-N-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...) Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O Show InChI InChI=1S/C23H25ClFN3O2/c1-16-14-27(15-18-3-8-21(25)9-4-18)11-12-28(16)23(30)10-6-19-5-7-20(24)13-22(19)26-17(2)29/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,26,29)/b10-6+/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50546175 (CHEMBL4795673) Show SMILES CN(C(=O)Cc1c[nH]c2ncnc(-c3cc(F)cc(NC(=O)c4ccc(cc4)C4CC4)c3C)c12)C(=O)C=C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50546176 (CHEMBL4746262) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(c12)C1(O)CN(C1)C(=O)C=C Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174714 ((R)-N-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl Show InChI InChI=1S/C24H27ClFN3O3/c1-16-14-28(15-18-4-7-20(26)8-5-18)10-11-29(16)24(31)9-6-19-12-23(32-3)21(25)13-22(19)27-17(2)30/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,27,30)/b9-6+/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200778 (US9233111, 16) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2F)C(C)(C)O)c1CO |c:8| Show InChI InChI=1S/C31H33FN6O4/c1-31(2,42)19-8-9-21(24(32)14-19)29(40)36-25-7-5-6-20(23(25)16-39)27-22-15-26(35-28(22)34-17-33-27)18-10-12-38(13-11-18)30(41)37(3)4/h5-10,14-15,17,39,42H,11-13,16H2,1-4H3,(H,36,40)(H,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200887 (US9233111, 62) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1ccc(F)c(NC(=O)N2CC(C2)OC(C)(C)C)c1 |c:8| Show InChI InChI=1S/C28H34FN7O3/c1-28(2,3)39-19-14-36(15-19)26(37)33-23-12-18(6-7-21(23)29)24-20-13-22(32-25(20)31-16-30-24)17-8-10-35(11-9-17)27(38)34(4)5/h6-8,12-13,16,19H,9-11,14-15H2,1-5H3,(H,33,37)(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200766 (US9233111, 4) Show SMILES CC(C)N(C)c1ccc(cc1)C(=O)Nc1cc(F)cc(c1C)-c1ncnc2[nH]c(cc12)C1=CCN(CC1)C(=O)N(C)C |t:35| Show InChI InChI=1S/C32H36FN7O2/c1-19(2)39(6)24-9-7-22(8-10-24)31(41)37-27-16-23(33)15-25(20(27)3)29-26-17-28(36-30(26)35-18-34-29)21-11-13-40(14-12-21)32(42)38(4)5/h7-11,15-19H,12-14H2,1-6H3,(H,37,41)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200768 (US9233111, 6) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C(C)(C)CO)c1C |c:8| Show InChI InChI=1S/C32H35FN6O3/c1-19-24(14-23(33)15-26(19)37-30(41)21-6-8-22(9-7-21)32(2,3)17-40)28-25-16-27(36-29(25)35-18-34-28)20-10-12-39(13-11-20)31(42)38(4)5/h6-10,14-16,18,40H,11-13,17H2,1-5H3,(H,37,41)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200888 (US9233111, 63) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1ccc(F)c(NC(=O)N2CC(C2)OC(C)(C)C)c1C |c:8| Show InChI InChI=1S/C29H36FN7O3/c1-17-20(7-8-22(30)24(17)34-27(38)37-14-19(15-37)40-29(2,3)4)25-21-13-23(33-26(21)32-16-31-25)18-9-11-36(12-10-18)28(39)35(5)6/h7-9,13,16,19H,10-12,14-15H2,1-6H3,(H,34,38)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200802 (US9233111, 25) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cc(F)cc1-c1ncnc2[nH]c(cc12)C1=CCS(=O)CC1 |t:34| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200860 (US9233111, 47) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(N2CCc3cc(ccc3C2=O)C(C)(C)O)c1CO |c:8| Show InChI InChI=1S/C33H36N6O4/c1-33(2,43)22-8-9-23-21(16-22)12-15-39(31(23)41)28-7-5-6-24(26(28)18-40)29-25-17-27(36-30(25)35-19-34-29)20-10-13-38(14-11-20)32(42)37(3)4/h5-10,16-17,19,40,43H,11-15,18H2,1-4H3,(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200881 (US9233111, 56) Show SMILES CN(C)C1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c1CO |c:6| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174720 ((R)-N-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...) Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)CNc1ccc(Cl)cc1NC(C)=O Show InChI InChI=1S/C22H26ClFN4O2/c1-15-13-27(14-17-3-6-19(24)7-4-17)9-10-28(15)22(30)12-25-20-8-5-18(23)11-21(20)26-16(2)29/h3-8,11,15,25H,9-10,12-14H2,1-2H3,(H,26,29)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174703 ((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...) Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pre-B cells transfected with human CCR1				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200767 (US9233111, 5) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc3c(C)c[nH]c3c2)c1C |c:8| Show InChI InChI=1S/C31H30FN7O2/c1-17-15-33-27-11-20(5-6-22(17)27)30(40)37-25-13-21(32)12-23(18(25)2)28-24-14-26(36-29(24)35-16-34-28)19-7-9-39(10-8-19)31(41)38(3)4/h5-7,11-16,33H,8-10H2,1-4H3,(H,37,40)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200769 (US9233111, 7) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)N2CCCCC2)c1C |c:8| Show InChI InChI=1S/C33H36FN7O2/c1-21-26(17-24(34)18-28(21)38-32(42)23-7-9-25(10-8-23)40-13-5-4-6-14-40)30-27-19-29(37-31(27)36-20-35-30)22-11-15-41(16-12-22)33(43)39(2)3/h7-11,17-20H,4-6,12-16H2,1-3H3,(H,38,42)(H,35,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200884 (US9233111, 59) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)N2Cc3ccc(F)cc3C2)c1C |c:8| Show InChI InChI=1S/C30H29F2N7O2/c1-17-23(11-22(32)12-25(17)36-29(40)39-14-19-4-5-21(31)10-20(19)15-39)27-24-13-26(35-28(24)34-16-33-27)18-6-8-38(9-7-18)30(41)37(2)3/h4-6,10-13,16H,7-9,14-15H2,1-3H3,(H,36,40)(H,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200817 (US9233111, 31) Show SMILES CC(=O)OCC(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C2CC2)c1C |c:10| Show InChI InChI=1S/C32H30FN5O4/c1-18-25(13-24(33)14-27(18)37-32(41)23-7-5-21(6-8-23)20-3-4-20)30-26-15-28(36-31(26)35-17-34-30)22-9-11-38(12-10-22)29(40)16-42-19(2)39/h5-9,13-15,17,20H,3-4,10-12,16H2,1-2H3,(H,37,41)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200770 (US9233111, 8) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C(C)=C)c1C |c:8| Show InChI InChI=1S/C31H31FN6O2/c1-18(2)20-6-8-22(9-7-20)30(39)36-26-15-23(32)14-24(19(26)3)28-25-16-27(35-29(25)34-17-33-28)21-10-12-38(13-11-21)31(40)37(4)5/h6-10,14-17H,1,11-13H2,2-5H3,(H,36,39)(H,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174714 ((R)-N-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...) Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl Show InChI InChI=1S/C24H27ClFN3O3/c1-16-14-28(15-18-4-7-20(26)8-5-18)10-11-29(16)24(31)9-6-19-12-23(32-3)21(25)13-22(19)27-17(2)30/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,27,30)/b9-6+/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at human CCR1 in CHO-K1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Mus musculus)	BDBM50174709 (CHEMBL372807 | N-(2-(3-(3-(4-fluorobenzyl)-3,8-dia...) Show SMILES COc1cc(\C=C\C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl Show InChI InChI=1S/C25H27ClFN3O3/c1-16(31)28-23-12-22(26)24(33-2)11-18(23)5-10-25(32)30-20-8-9-21(30)15-29(14-20)13-17-3-6-19(27)7-4-17/h3-7,10-12,20-21H,8-9,13-15H2,1-2H3,(H,28,31)/b10-5+	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at mouse CCR1 in CHO-K1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200764 (US9233111, 2) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc3c(OCC3(C)C)c2)c1C |c:8| Show InChI InChI=1S/C32H33FN6O3/c1-18-22(13-21(33)14-25(18)37-30(40)20-6-7-24-27(12-20)42-16-32(24,2)3)28-23-15-26(36-29(23)35-17-34-28)19-8-10-39(11-9-19)31(41)38(4)5/h6-8,12-15,17H,9-11,16H2,1-5H3,(H,37,40)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200878 (US9233111, 55) Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cccc(c1CO)-c1ncnc2[nH]c(cc12)C1=CCC(O)CC1 |t:34| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200775 (US9233111, 13) Show SMILES COC(C)(C)c1ccc(cc1)C(=O)Nc1cc(F)cc(c1C)-c1ncnc2[nH]c(cc12)C1=CCN(CC1)C(=O)N(C)C |t:35| Show InChI InChI=1S/C32H35FN6O3/c1-19-24(15-23(33)16-26(19)37-30(40)21-7-9-22(10-8-21)32(2,3)42-6)28-25-17-27(36-29(25)35-18-34-28)20-11-13-39(14-12-20)31(41)38(4)5/h7-11,15-18H,12-14H2,1-6H3,(H,37,40)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200819 (US9233111, 33) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]c(cc12)C1=CCN(CC1)C(=O)CC#N |t:34| Show InChI InChI=1S/C31H27FN6O2/c1-18-24(14-23(32)15-26(18)37-31(40)22-6-4-20(5-7-22)19-2-3-19)29-25-16-27(36-30(25)35-17-34-29)21-9-12-38(13-10-21)28(39)8-11-33/h4-7,9,14-17,19H,2-3,8,10,12-13H2,1H3,(H,37,40)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200825 (US9233111, 36) Show SMILES Cc1c(NC(=O)c2ccc(cc2)S(F)(F)(F)(F)F)cc(F)cc1-c1ncnc2[nH]c(cc12)C1=CCN(CC1)C(=O)CO |t:36| Show InChI InChI=1S/C27H23F6N5O3S/c1-15-20(10-18(28)11-22(15)37-27(41)17-2-4-19(5-3-17)42(29,30,31,32)33)25-21-12-23(36-26(21)35-14-34-25)16-6-8-38(9-7-16)24(40)13-39/h2-6,10-12,14,39H,7-9,13H2,1H3,(H,37,41)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200774 (US9233111, 12) Show SMILES COCC(C)(C)c1ccc(cc1)C(=O)Nc1cc(F)cc(c1C)-c1ncnc2[nH]c(cc12)C1=CCN(CC1)C(=O)N(C)C |t:36| Show InChI InChI=1S/C33H37FN6O3/c1-20-25(15-24(34)16-27(20)38-31(41)22-7-9-23(10-8-22)33(2,3)18-43-6)29-26-17-28(37-30(26)36-19-35-29)21-11-13-40(14-12-21)32(42)39(4)5/h7-11,15-17,19H,12-14,18H2,1-6H3,(H,38,41)(H,35,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by im...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50546177 (CHEMBL4740933) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3CCN(C3)C(=O)C=C)c12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200773 (US9233111, 11) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)S(F)(F)(F)(F)F)c1C |c:8| Show InChI InChI=1S/C28H26F6N6O2S/c1-16-21(12-19(29)13-23(16)38-27(41)18-4-6-20(7-5-18)43(30,31,32,33)34)25-22-14-24(37-26(22)36-15-35-25)17-8-10-40(11-9-17)28(42)39(2)3/h4-8,12-15H,9-11H2,1-3H3,(H,38,41)(H,35,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200765 (US9233111, 3) Show SMILES CC1CCc2sc(cc2C1)C(=O)Nc1cc(F)cc(c1C)-c1ncnc2[nH]c(cc12)C1=CCN(CC1)C(=O)N(C)C |t:35| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200771 (US9233111, 9) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C2(CC2)C(F)(F)F)c1C |c:8| Show InChI InChI=1S/C32H30F4N6O2/c1-18-23(27-24-16-26(39-28(24)38-17-37-27)19-8-12-42(13-9-19)30(44)41(2)3)14-22(33)15-25(18)40-29(43)20-4-6-21(7-5-20)31(10-11-31)32(34,35)36/h4-8,14-17H,9-13H2,1-3H3,(H,40,43)(H,37,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50546181 (CHEMBL4789435) Show SMILES C\C=C\C(=O)N1CCC(=CC1)c1c[nH]c2ncnc(-c3cc(F)cc(NC(=O)c4ccc(cc4)C4CC4)c3C)c12 |c:8| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at...				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00317 BindingDB Entry DOI: 10.7270/Q20K2D40
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50174718 (CHEMBL200680 | N-(6-(3-(3-(4-fluorobenzyl)-3,8-dia...) Show SMILES CC(=O)Nc1cc2ncccc2cc1\C=C\C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2 Show InChI InChI=1S/C27H27FN4O2/c1-18(33)30-26-14-25-20(3-2-12-29-25)13-21(26)6-11-27(34)32-23-9-10-24(32)17-31(16-23)15-19-4-7-22(28)8-5-19/h2-8,11-14,23-24H,9-10,15-17H2,1H3,(H,30,33)/b11-6+	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonistic activity at rat CCR1 in CHO-K1 cells				Bioorg Med Chem Lett 15: 5160-4 (2005) Article DOI: 10.1016/j.bmcl.2005.08.057 BindingDB Entry DOI: 10.7270/Q2C53MMD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200784 (US9233111, 18) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C(C)(O)C(F)(F)F)c1C |c:8| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200886 (US9233111, 61) Show SMILES Cc1c(NC(=O)N2CC(C2)OC(C)(C)C)cc(F)cc1-c1ncnc2[nH]c(cc12)C1=CCOCC1 |t:33| Show InChI InChI=1S/C26H30FN5O3/c1-15-19(23-20-11-22(16-5-7-34-8-6-16)30-24(20)29-14-28-23)9-17(27)10-21(15)31-25(33)32-12-18(13-32)35-26(2,3)4/h5,9-11,14,18H,6-8,12-13H2,1-4H3,(H,31,33)(H,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200789 (US9233111, 21) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1ccc(F)c(NC(=O)c2ccc(cc2)C(C)(C)CO)c1 |c:8| Show InChI InChI=1S/C31H33FN6O3/c1-31(2,17-39)22-8-5-20(6-9-22)29(40)36-26-15-21(7-10-24(26)32)27-23-16-25(35-28(23)34-18-33-27)19-11-13-38(14-12-19)30(41)37(3)4/h5-11,15-16,18,39H,12-14,17H2,1-4H3,(H,36,40)(H,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	30
NOVARTIS AG US Patent					Assay Description The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...				US Patent US9233111 (2016) BindingDB Entry DOI: 10.7270/Q2ZS2V9C
					More data for this Ligand-Target Pair

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