Compile Data Set for Download or QSAR

Found 362 hits with Last Name = 'rossio' and Initial = 'p'   

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 3 (Homo sapiens (Human))	BDBM291172 (2-hydroxy-N,N-dimethyl-3-(2-{[(5-methylfuran-2-yl)...) Show SMILES CNC(=O)c1cccc(NC2C(NC(c3ccc(C)o3)C3(C)CCCO3)C(=O)C2=O)c1O Show InChI InChI=1S/C23H27N3O6/c1-12-8-9-15(32-12)21(23(2)10-5-11-31-23)26-17-16(19(28)20(17)29)25-14-7-4-6-13(18(14)27)22(30)24-3/h4,6-9,16-17,21,25-27H,5,10-11H2,1-3H3,(H,24,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM172369 (US9090596, 50) Show SMILES CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O |r| Show InChI InChI=1S/C23H25N3O6/c1-12-8-9-15(32-12)21(23(2)10-31-11-23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4/h5-9,21,24-25,27H,10-11H2,1-4H3/t21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The experiments were carried out on the FLIPR TETRA.RTM. platform from Molecular Devices. After the basal level had been read, the compounds were add...				US Patent US9090596 (2015) BindingDB Entry DOI: 10.7270/Q2M04462
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM291181 (6-chloro-2-hydroxy-N,N-dimethyl-3-(2-{[(5-methylfu...) Show SMILES CN(C)S(=O)(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1C Show InChI InChI=1S/C23H27N3O5S2/c1-13-10-11-16(31-13)19(17-8-6-12-32-17)25-21-20(22(27)23(21)28)24-15-7-5-9-18(14(15)2)33(29,30)26(3)4/h5,7,9-11,17,19,24-25H,6,8,12H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM172372 (US9090596, 53) Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@@H](c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O |r| Show InChI InChI=1S/C25H29ClN4O7S/c1-14-4-7-17(37-14)24(25(2)12-36-13-25)28-19-18(21(32)22(19)33)27-16-6-5-15(26)23(20(16)31)38(34,35)30-10-8-29(3)9-11-30/h4-7,24,27-28,31H,8-13H2,1-3H3/t24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The experiments were carried out on the FLIPR TETRA.RTM. platform from Molecular Devices. After the basal level had been read, the compounds were add...				US Patent US9090596 (2015) BindingDB Entry DOI: 10.7270/Q2M04462
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM291172 (2-hydroxy-N,N-dimethyl-3-(2-{[(5-methylfuran-2-yl)...) Show SMILES CNC(=O)c1cccc(NC2C(NC(c3ccc(C)o3)C3(C)CCCO3)C(=O)C2=O)c1O Show InChI InChI=1S/C23H27N3O6/c1-12-8-9-15(32-12)21(23(2)10-5-11-31-23)26-17-16(19(28)20(17)29)25-14-7-4-6-13(18(14)27)22(30)24-3/h4,6-9,16-17,21,25-27H,5,10-11H2,1-3H3,(H,24,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM236791 (US9388149, 22 | US9580412, Example 22) Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |w:20.21| Show InChI InChI=1S/C25H29ClN4O6S2/c1-14-5-8-17(36-14)19(18-4-3-13-37-18)28-21-20(23(32)24(21)33)27-16-7-6-15(26)25(22(16)31)38(34,35)30-11-9-29(2)10-12-30/h5-8,18-19,27-28,31H,3-4,9-13H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM291172 (2-hydroxy-N,N-dimethyl-3-(2-{[(5-methylfuran-2-yl)...) Show SMILES CNC(=O)c1cccc(NC2C(NC(c3ccc(C)o3)C3(C)CCCO3)C(=O)C2=O)c1O Show InChI InChI=1S/C23H27N3O6/c1-12-8-9-15(32-12)21(23(2)10-5-11-31-23)26-17-16(19(28)20(17)29)25-14-7-4-6-13(18(14)27)22(30)24-3/h4,6-9,16-17,21,25-27H,5,10-11H2,1-3H3,(H,24,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453825 (CHEMBL4215407 | US10556883, Compound 19a) Show SMILES CC(C)C(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C26H30N4O6S/c1-17(2)24(31)30-15-26(16-30,25(32)28-33)29(4)37(34,35)21-11-9-20(10-12-21)36-14-19-13-18(3)27-23-8-6-5-7-22(19)23/h5-13,17,33H,14-16H2,1-4H3,(H,28,32)	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	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for ...				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM172342 (US9090596, 22) Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O Show InChI InChI=1S/C22H24ClN3O7S/c1-11-5-8-14(33-11)21(22(2)9-32-10-22)25-16-15(18(28)19(16)29)24-13-7-6-12(23)20(17(13)27)34(30,31)26(3)4/h5-8,21,24-25,27H,9-10H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The experiments were carried out on the FLIPR TETRA.RTM. platform from Molecular Devices. After the basal level had been read, the compounds were add...				US Patent US9090596 (2015) BindingDB Entry DOI: 10.7270/Q2M04462
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453834 (CHEMBL4208289) Show SMILES CC(=O)N1CC2(C1)CC(CC(=O)NO)(C2)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C27H30N4O6S/c1-18-11-20(23-5-3-4-6-24(23)28-18)13-37-21-7-9-22(10-8-21)38(35,36)30-27(12-25(33)29-34)14-26(15-27)16-31(17-26)19(2)32/h3-11,30,34H,12-17H2,1-2H3,(H,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453825 (CHEMBL4215407 | US10556883, Compound 19a) Show SMILES CC(C)C(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C26H30N4O6S/c1-17(2)24(31)30-15-26(16-30,25(32)28-33)29(4)37(34,35)21-11-9-20(10-12-21)36-14-19-13-18(3)27-23-8-6-5-7-22(19)23/h5-13,17,33H,14-16H2,1-4H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluor...				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453839 (CHEMBL4209541 | US10556883, Compound 18) Show SMILES CN(C)C(C)(C)C(=O)N1CC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C28H35N5O6S/c1-19-14-20(23-8-6-7-9-24(23)29-19)16-39-21-10-12-22(13-11-21)40(37,38)31-28(15-25(34)30-36)17-33(18-28)26(35)27(2,3)32(4)5/h6-14,31,36H,15-18H2,1-5H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453838 (CHEMBL4206825) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)NC2(CC(=O)NO)CN(C2)C(=O)N2CCCCC2)c2ccccc2n1 Show InChI InChI=1S/C28H33N5O6S/c1-20-15-21(24-7-3-4-8-25(24)29-20)17-39-22-9-11-23(12-10-22)40(37,38)31-28(16-26(34)30-36)18-33(19-28)27(35)32-13-5-2-6-14-32/h3-4,7-12,15,31,36H,2,5-6,13-14,16-19H2,1H3,(H,30,34)	PDB MMDB 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
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM172328 (US9090596, 8) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)o3)C3(C)COC3)c(=O)c2=O)c1O |r| Show InChI InChI=1S/C27H29N3O8/c1-14-9-10-18(38-14)24(27(2)12-37-13-27)29-20-19(22(32)23(20)33)28-16-7-4-6-15(21(16)31)25(34)30-11-5-8-17(30)26(35)36-3/h4,6-7,9-10,17,24,28-29,31H,5,8,11-13H2,1-3H3/t17-,24+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The experiments were carried out on the FLIPR TETRA.RTM. platform from Molecular Devices. After the basal level had been read, the compounds were add...				US Patent US9090596 (2015) BindingDB Entry DOI: 10.7270/Q2M04462
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM236795 (US9388149, 2 (Diastereoisomer 1) | US9388149, 2 (D...) Show SMILES CN(C)C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O Show InChI InChI=1S/C23H25N3O5S/c1-12-9-10-15(31-12)17(16-8-5-11-32-16)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,16-17,24-25,27H,5,8,11H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453847 (CHEMBL4216577) Show SMILES CC(C)CC(=O)N1CC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C27H32N4O6S/c1-18(2)12-26(33)31-16-27(17-31,14-25(32)29-34)30-38(35,36)22-10-8-21(9-11-22)37-15-20-13-19(3)28-24-7-5-4-6-23(20)24/h4-11,13,18,30,34H,12,14-17H2,1-3H3,(H,29,32)	PDB MMDB 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
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50453823 (CHEMBL4208519 | US10556883, Compound 19d) Show SMILES CC(C)CC(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C27H32N4O6S/c1-18(2)13-25(32)31-16-27(17-31,26(33)29-34)30(4)38(35,36)22-11-9-21(10-12-22)37-15-20-14-19(3)28-24-8-6-5-7-23(20)24/h5-12,14,18,34H,13,15-17H2,1-4H3,(H,29,33)	PDB MMDB 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
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of MMP12 (unknown origin)				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453837 (CHEMBL4211704) Show SMILES CC(C)OC(=O)N1CC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C26H30N4O7S/c1-17(2)37-25(32)30-15-26(16-30,13-24(31)28-33)29-38(34,35)21-10-8-20(9-11-21)36-14-19-12-18(3)27-23-7-5-4-6-22(19)23/h4-12,17,29,33H,13-16H2,1-3H3,(H,28,31)	PDB MMDB 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
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453823 (CHEMBL4208519 | US10556883, Compound 19d) Show SMILES CC(C)CC(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C27H32N4O6S/c1-18(2)13-25(32)31-16-27(17-31,26(33)29-34)30(4)38(35,36)22-11-9-21(10-12-22)37-15-20-14-19(3)28-24-8-6-5-7-23(20)24/h5-12,14,18,34H,13,15-17H2,1-4H3,(H,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluor...				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453835 (CHEMBL4203428) Show SMILES CC(C)CC(=O)N1CCC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C28H34N4O6S/c1-19(2)14-27(34)32-13-12-28(18-32,16-26(33)30-35)31-39(36,37)23-10-8-22(9-11-23)38-17-21-15-20(3)29-25-7-5-4-6-24(21)25/h4-11,15,19,31,35H,12-14,16-18H2,1-3H3,(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM236795 (US9388149, 2 (Diastereoisomer 1) | US9388149, 2 (D...) Show SMILES CN(C)C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O Show InChI InChI=1S/C23H25N3O5S/c1-12-9-10-15(31-12)17(16-8-5-11-32-16)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,16-17,24-25,27H,5,8,11H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453835 (CHEMBL4203428) Show SMILES CC(C)CC(=O)N1CCC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C28H34N4O6S/c1-19(2)14-27(34)32-13-12-28(18-32,16-26(33)30-35)31-39(36,37)23-10-8-22(9-11-23)38-17-21-15-20(3)29-25-7-5-4-6-24(21)25/h4-11,15,19,31,35H,12-14,16-18H2,1-3H3,(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453826 (CHEMBL4217309) Show SMILES CC(=O)N1CC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C24H26N4O6S/c1-16-11-18(21-5-3-4-6-22(21)25-16)13-34-19-7-9-20(10-8-19)35(32,33)27-24(12-23(30)26-31)14-28(15-24)17(2)29/h3-11,27,31H,12-15H2,1-2H3,(H,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM236788 (US9388149, 19 | US9580412, Example 19) Show SMILES COC(=O)CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:19.23| Show InChI InChI=1S/C25H27N3O7S/c1-13-9-10-16(35-13)19(17-8-5-11-36-17)27-21-20(23(31)24(21)32)26-15-7-4-6-14(22(15)30)25(33)28(2)12-18(29)34-3/h4,6-7,9-10,17,19,26-27,30H,5,8,11-12H2,1-3H3/t17?,19-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453825 (CHEMBL4215407 | US10556883, Compound 19a) Show SMILES CC(C)C(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C26H30N4O6S/c1-17(2)24(31)30-15-26(16-30,25(32)28-33)29(4)37(34,35)21-11-9-20(10-12-21)36-14-19-13-18(3)27-23-8-6-5-7-22(19)23/h5-13,17,33H,14-16H2,1-4H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM236791 (US9388149, 22 | US9580412, Example 22) Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |w:20.21| Show InChI InChI=1S/C25H29ClN4O6S2/c1-14-5-8-17(36-14)19(18-4-3-13-37-18)28-21-20(23(32)24(21)33)27-16-7-6-15(26)25(22(16)31)38(34,35)30-11-9-29(2)10-12-30/h5-8,18-19,27-28,31H,3-4,9-13H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM291177 (US9580412, Example 6 | US9580412, Example 7 | meth...) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453856 (CHEMBL4212130) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)NC2(CC(=O)NO)CN(CCC(F)(F)F)C2)c2ccccc2n1 Show InChI InChI=1S/C25H27F3N4O5S/c1-17-12-18(21-4-2-3-5-22(21)29-17)14-37-19-6-8-20(9-7-19)38(35,36)31-24(13-23(33)30-34)15-32(16-24)11-10-25(26,27)28/h2-9,12,31,34H,10-11,13-16H2,1H3,(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453851 (CHEMBL4207783) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)NC2(CC(=O)NO)COC2)c2ccccc2n1 Show InChI InChI=1S/C22H23N3O6S/c1-15-10-16(19-4-2-3-5-20(19)23-15)12-31-17-6-8-18(9-7-17)32(28,29)25-22(13-30-14-22)11-21(26)24-27/h2-10,25,27H,11-14H2,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM236788 (US9388149, 19 | US9580412, Example 19) Show SMILES COC(=O)CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:19.23| Show InChI InChI=1S/C25H27N3O7S/c1-13-9-10-16(35-13)19(17-8-5-11-36-17)27-21-20(23(31)24(21)32)26-15-7-4-6-14(22(15)30)25(33)28(2)12-18(29)34-3/h4,6-7,9-10,17,19,26-27,30H,5,8,11-12H2,1-3H3/t17?,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453836 (CHEMBL4217104) Show SMILES CCCCN1CC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C26H32N4O5S/c1-3-4-13-30-17-26(18-30,15-25(31)28-32)29-36(33,34)22-11-9-21(10-12-22)35-16-20-14-19(2)27-24-8-6-5-7-23(20)24/h5-12,14,29,32H,3-4,13,15-18H2,1-2H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453833 (CHEMBL4212683) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)NC2(CC(=O)NO)CCC2)c2ccccc2n1 Show InChI InChI=1S/C23H25N3O5S/c1-16-13-17(20-5-2-3-6-21(20)24-16)15-31-18-7-9-19(10-8-18)32(29,30)26-23(11-4-12-23)14-22(27)25-28/h2-3,5-10,13,26,28H,4,11-12,14-15H2,1H3,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50453825 (CHEMBL4215407 | US10556883, Compound 19a) Show SMILES CC(C)C(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C26H30N4O6S/c1-17(2)24(31)30-15-26(16-30,25(32)28-33)29(4)37(34,35)21-11-9-20(10-12-21)36-14-19-13-18(3)27-23-8-6-5-7-22(19)23/h5-13,17,33H,14-16H2,1-4H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of MMP12 (unknown origin)				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236795 (US9388149, 2 (Diastereoisomer 1) | US9388149, 2 (D...) Show SMILES CN(C)C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O Show InChI InChI=1S/C23H25N3O5S/c1-12-9-10-15(31-12)17(16-8-5-11-32-16)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,16-17,24-25,27H,5,8,11H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	37
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description ⿿PathHunter HEK293-CXCR2⿝ or ⿿U2OS hCXCR1 β-arrestin⿝ cells (DiscoveRx Corporation) were seeded overnight at 10 000 cells/well (384-well...				US Patent US9388149 (2016) BindingDB Entry DOI: 10.7270/Q26W990K
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236787 (US9388149, 18 | US9580412, Example 18) Show SMILES CN(CC(F)(F)F)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:19.23| Show InChI InChI=1S/C24H24F3N3O5S/c1-12-8-9-15(35-12)17(16-7-4-10-36-16)29-19-18(21(32)22(19)33)28-14-6-3-5-13(20(14)31)23(34)30(2)11-24(25,26)27/h3,5-6,8-9,16-17,28-29,31H,4,7,10-11H2,1-2H3/t16?,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236795 (US9388149, 2 (Diastereoisomer 1) | US9388149, 2 (D...) Show SMILES CN(C)C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O Show InChI InChI=1S/C23H25N3O5S/c1-12-9-10-15(31-12)17(16-8-5-11-32-16)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,16-17,24-25,27H,5,8,11H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236787 (US9388149, 18 | US9580412, Example 18) Show SMILES CN(CC(F)(F)F)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:19.23| Show InChI InChI=1S/C24H24F3N3O5S/c1-12-8-9-15(35-12)17(16-7-4-10-36-16)29-19-18(21(32)22(19)33)28-14-6-3-5-13(20(14)31)23(34)30(2)11-24(25,26)27/h3,5-6,8-9,16-17,28-29,31H,4,7,10-11H2,1-2H3/t16?,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	37
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description ⿿PathHunter HEK293-CXCR2⿝ or ⿿U2OS hCXCR1 β-arrestin⿝ cells (DiscoveRx Corporation) were seeded overnight at 10 000 cells/well (384-well...				US Patent US9388149 (2016) BindingDB Entry DOI: 10.7270/Q26W990K
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453843 (CHEMBL4210459 | US10556883, Compound 7b) Show SMILES CC(C)C(=O)N1CC(C1)(NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C25H28N4O6S/c1-16(2)23(30)29-14-25(15-29,24(31)27-32)28-36(33,34)20-10-8-19(9-11-20)35-13-18-12-17(3)26-22-7-5-4-6-21(18)22/h4-12,16,28,32H,13-15H2,1-3H3,(H,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM291181 (6-chloro-2-hydroxy-N,N-dimethyl-3-(2-{[(5-methylfu...) Show SMILES CN(C)S(=O)(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1C Show InChI InChI=1S/C23H27N3O5S2/c1-13-10-11-16(31-13)19(17-8-6-12-32-17)25-21-20(22(27)23(21)28)24-15-7-5-9-18(14(15)2)33(29,30)26(3)4/h5,7,9-11,17,19,24-25H,6,8,12H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236813 (US9388149, 10 (Diastereoisomer 1) | US9388149, 10 ...) Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O Show InChI InChI=1S/C22H24ClN3O6S2/c1-11-6-9-14(32-11)16(15-5-4-10-33-15)25-18-17(20(28)21(18)29)24-13-8-7-12(23)22(19(13)27)34(30,31)26(2)3/h6-9,15-16,24-25,27H,4-5,10H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	37
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description ⿿PathHunter HEK293-CXCR2⿝ or ⿿U2OS hCXCR1 β-arrestin⿝ cells (DiscoveRx Corporation) were seeded overnight at 10 000 cells/well (384-well...				US Patent US9388149 (2016) BindingDB Entry DOI: 10.7270/Q26W990K
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236791 (US9388149, 22 | US9580412, Example 22) Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |w:20.21| Show InChI InChI=1S/C25H29ClN4O6S2/c1-14-5-8-17(36-14)19(18-4-3-13-37-18)28-21-20(23(32)24(21)33)27-16-7-6-15(26)25(22(16)31)38(34,35)30-11-9-29(2)10-12-30/h5-8,18-19,27-28,31H,3-4,9-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236791 (US9388149, 22 | US9580412, Example 22) Show SMILES CN1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |w:20.21| Show InChI InChI=1S/C25H29ClN4O6S2/c1-14-5-8-17(36-14)19(18-4-3-13-37-18)28-21-20(23(32)24(21)33)27-16-7-6-15(26)25(22(16)31)38(34,35)30-11-9-29(2)10-12-30/h5-8,18-19,27-28,31H,3-4,9-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	37
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description ⿿PathHunter HEK293-CXCR2⿝ or ⿿U2OS hCXCR1 β-arrestin⿝ cells (DiscoveRx Corporation) were seeded overnight at 10 000 cells/well (384-well...				US Patent US9388149 (2016) BindingDB Entry DOI: 10.7270/Q26W990K
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50461084 (CHEMBL4225088) Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1 Show InChI InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Nestle Skin Health Curated by ChEMBL					Assay Description Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...				Bioorg Med Chem Lett 28: 1269-1273 (2018) Article DOI: 10.1016/j.bmcl.2018.03.041 BindingDB Entry DOI: 10.7270/Q2WD437Q
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50461063 (CHEMBL4226803 | US10457637, Compound 8) Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@@](C)(=N)=O |r| Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Nestle Skin Health Curated by ChEMBL					Assay Description Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of antiCD-28 antibody stimulated IL-17A production after 4 days by ...				Bioorg Med Chem Lett 28: 1269-1273 (2018) Article DOI: 10.1016/j.bmcl.2018.03.041 BindingDB Entry DOI: 10.7270/Q2WD437Q
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50453823 (CHEMBL4208519 | US10556883, Compound 19d) Show SMILES CC(C)CC(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C27H32N4O6S/c1-18(2)13-25(32)31-16-27(17-31,26(33)29-34)30(4)38(35,36)22-11-9-21(10-12-22)37-15-20-14-19(3)28-24-8-6-5-7-23(20)24/h5-12,14,18,34H,13,15-17H2,1-4H3,(H,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for ...				Bioorg Med Chem 26: 945-956 (2018) Article DOI: 10.1016/j.bmc.2017.07.054 BindingDB Entry DOI: 10.7270/Q2RX9FPH
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM419139 (BDBM50461078 | N-(4-ethylphenyl)-N- isobutyl-3- me...) Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@](C)(=N)=O |r| Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Nestle Skin Health Curated by ChEMBL					Assay Description Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of antiCD-28 antibody stimulated IL-17A production after 4 days by ...				Bioorg Med Chem Lett 28: 1269-1273 (2018) Article DOI: 10.1016/j.bmcl.2018.03.041 BindingDB Entry DOI: 10.7270/Q2WD437Q
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236788 (US9388149, 19 | US9580412, Example 19) Show SMILES COC(=O)CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:19.23| Show InChI InChI=1S/C25H27N3O7S/c1-13-9-10-16(35-13)19(17-8-5-11-36-17)27-21-20(23(31)24(21)32)26-15-7-4-6-14(22(15)30)25(33)28(2)12-18(29)34-3/h4,6-7,9-10,17,19,26-27,30H,5,8,11-12H2,1-3H3/t17?,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236788 (US9388149, 19 | US9580412, Example 19) Show SMILES COC(=O)CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:19.23| Show InChI InChI=1S/C25H27N3O7S/c1-13-9-10-16(35-13)19(17-8-5-11-36-17)27-21-20(23(31)24(21)32)26-15-7-4-6-14(22(15)30)25(33)28(2)12-18(29)34-3/h4,6-7,9-10,17,19,26-27,30H,5,8,11-12H2,1-3H3/t17?,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	37
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description ⿿PathHunter HEK293-CXCR2⿝ or ⿿U2OS hCXCR1 β-arrestin⿝ cells (DiscoveRx Corporation) were seeded overnight at 10 000 cells/well (384-well...				US Patent US9388149 (2016) BindingDB Entry DOI: 10.7270/Q26W990K
					More data for this Ligand-Target Pair

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