Compile Data Set for Download or QSAR

Found 737 hits with Last Name = 'vajdos' and Initial = 'ff'   

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 ITK/TSK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.0269	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.131	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.545	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Tec (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.679	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	6.31	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50466891 (CHEMBL4281109) Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12 Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Karo Bio AB (now Karo Pharma AB) Curated by ChEMBL					Assay Description Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...				J Med Chem 61: 10415-10439 (2018) Article DOI: 10.1021/acs.jmedchem.8b00392 BindingDB Entry DOI: 10.7270/Q27P922T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50466897 (CHEMBL4287715) Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12 Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Karo Bio AB (now Karo Pharma AB) Curated by ChEMBL					Assay Description Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...				J Med Chem 61: 10415-10439 (2018) Article DOI: 10.1021/acs.jmedchem.8b00392 BindingDB Entry DOI: 10.7270/Q27P922T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	32.4	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50466893 (CHEMBL4291727) Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12 Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Karo Bio AB (now Karo Pharma AB) Curated by ChEMBL					Assay Description Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...				J Med Chem 61: 10415-10439 (2018) Article DOI: 10.1021/acs.jmedchem.8b00392 BindingDB Entry DOI: 10.7270/Q27P922T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	62.3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50466892 (CHEMBL4283871) Show SMILES O=C(Nc1ccc2[nH]cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1)c1cccc(c1)C#N Show InChI InChI=1S/C27H28N4O2/c28-16-18-4-3-7-21(14-18)26(32)30-22-8-9-25-23(15-22)24(17-29-25)19-10-12-31(13-11-19)27(33)20-5-1-2-6-20/h3-4,7-9,14-15,17,19-20,29H,1-2,5-6,10-13H2,(H,30,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Karo Bio AB (now Karo Pharma AB) Curated by ChEMBL					Assay Description Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...				J Med Chem 61: 10415-10439 (2018) Article DOI: 10.1021/acs.jmedchem.8b00392 BindingDB Entry DOI: 10.7270/Q27P922T
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406141 (CHEMBL5286547) Show SMILES CN1CCN2Cc3[nH]c4ccccc4c3CC2C1 Show InChI InChI=1S/C15H19N3/c1-17-6-7-18-10-15-13(8-11(18)9-17)12-4-2-3-5-14(12)16-15/h2-5,11,16H,6-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406139 (CHEMBL5281816) Show SMILES Clc1ccccc1C(=O)NCCN1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H25ClN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem		3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406140 (CHEMBL5284779) Show SMILES Clc1ccccc1NC(=O)CCN1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H25ClN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem		4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406144 (CHEMBL5283506) Show SMILES O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1 Show InChI InChI=1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406145 (CHEMBL5287800) Show SMILES CCc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406143 (CHEMBL5287916) Show SMILES Clc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C20H24ClN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50466913 (CHEMBL4289304) Show SMILES CCn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12 Show InChI InChI=1S/C28H31N5O2/c1-2-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Karo Bio AB (now Karo Pharma AB) Curated by ChEMBL					Assay Description Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...				J Med Chem 61: 10415-10439 (2018) Article DOI: 10.1021/acs.jmedchem.8b00392 BindingDB Entry DOI: 10.7270/Q27P922T
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50406142 (CHEMBL5280788) Show SMILES Brc1ccccc1C(=O)NCCN1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]				Citation and Details
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480924 (US10906888, Example 138) Show SMILES O=C(N1CC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cnccn2)nc1 Show InChI InChI=1S/C20H24N6O2/c27-17(26-13-19(14-26)4-8-28-9-5-19)15-10-23-18(24-11-15)25-20(2-1-3-20)16-12-21-6-7-22-16/h6-7,10-12H,1-5,8-9,13-14H2,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM50585537 (CHEMBL5084938) Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cnccn2)nc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480965 (8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[2-(pyrazin-2-yl)...) Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 Show InChI InChI=1S/C20H26N6O2/c1-19(2,16-13-21-6-7-22-16)25-18-23-11-15(12-24-18)17(27)26-8-3-20(14-26)4-9-28-10-5-20/h6-7,11-13H,3-5,8-10,14H2,1-2H3,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480929 (8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[2-(pyrimidin-5-y...) Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cncnc1 Show InChI InChI=1S/C20H26N6O2/c1-19(2,16-11-21-14-22-12-16)25-18-23-9-15(10-24-18)17(27)26-6-3-20(13-26)4-7-28-8-5-20/h9-12,14H,3-8,13H2,1-2H3,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480917 (7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...) Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1 Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480956 (US10906888, Example 173) Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cncnc2)nc1 Show InChI InChI=1S/C21H26N6O2/c28-18(27-7-4-20(14-27)5-8-29-9-6-20)16-10-24-19(25-11-16)26-21(2-1-3-21)17-12-22-15-23-13-17/h10-13,15H,1-9,14H2,(H,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480931 (8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...) Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r| Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480971 (8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[1-(pyrimidin-5-y...) Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CC2)c2cncnc2)nc1 Show InChI InChI=1S/C20H24N6O2/c27-17(26-6-3-19(13-26)4-7-28-8-5-19)15-9-23-18(24-10-15)25-20(1-2-20)16-11-21-14-22-12-16/h9-12,14H,1-8,13H2,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.346	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480918 (US10906888, Example 132) Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(COC2)c2cnccn2)nc1 Show InChI InChI=1S/C20H24N6O3/c27-17(26-6-1-19(12-26)2-7-28-8-3-19)15-9-23-18(24-10-15)25-20(13-29-14-20)16-11-21-4-5-22-16/h4-5,9-11H,1-3,6-8,12-14H2,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Mus musculus)	BDBM480917 (7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...) Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1 Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mouse vanin-1				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480919 (US10906888, Example 133) Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(COC2)c2cncnc2)nc1 Show InChI InChI=1S/C20H24N6O3/c27-17(26-4-1-19(11-26)2-5-28-6-3-19)15-7-23-18(24-8-15)25-20(12-29-13-20)16-9-21-14-22-10-16/h7-10,14H,1-6,11-13H2,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Mus musculus)	BDBM480931 (8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...) Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r| Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mouse vanin-1				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480933 (US10906888, Example 147) Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1 |r| Show InChI InChI=1S/C18H22N6O2/c1-13(15-10-19-4-5-20-15)23-17-21-8-14(9-22-17)16(25)24-11-18(12-24)2-6-26-7-3-18/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3,(H,21,22,23)/t13-/m0/s1	PDB UniProtKB/SwissProt 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 recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480934 (US10906888, Example 149) Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cncnc1 |r| Show InChI InChI=1S/C19H24N6O2/c1-14(15-8-20-13-21-9-15)24-18-22-10-16(11-23-18)17(26)25-5-2-19(12-25)3-6-27-7-4-19/h8-11,13-14H,2-7,12H2,1H3,(H,22,23,24)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480917 (7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...) Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1 Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.880	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159756 (PF-02384554 | US10966980, Example 8 | US9035074, 8) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)| Show InChI	PDB 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	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480783 (US10906888, Example 1) Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cccnc2)nc1 Show InChI InChI=1S/C19H23N5O2/c25-17(24-7-3-19(14-24)4-8-26-9-5-19)16-12-22-18(23-13-16)21-11-15-2-1-6-20-10-15/h1-2,6,10,12-13H,3-5,7-9,11,14H2,(H,21,22,23)	PDB UniProtKB/SwissProt 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
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM480931 (8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...) Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r| Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159756 (PF-02384554 | US10966980, Example 8 | US9035074, 8) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480932 (US10906888, Example 146) Show SMILES C[C@@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r| Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m1/s1	PDB UniProtKB/SwissProt 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
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50466890 (CHEMBL4290728) Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)ccc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c12 Show InChI InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Karo Bio AB (now Karo Pharma AB) Curated by ChEMBL					Assay Description Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA				J Med Chem 61: 10415-10439 (2018) Article DOI: 10.1021/acs.jmedchem.8b00392 BindingDB Entry DOI: 10.7270/Q27P922T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480921 (US10906888, Example 135) Show SMILES O=C(N1CC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1 Show InChI InChI=1S/C17H20N6O2/c24-15(23-11-17(12-23)1-5-25-6-2-17)13-7-20-16(21-8-13)22-10-14-9-18-3-4-19-14/h3-4,7-9H,1-2,5-6,10-12H2,(H,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM189877 (US10227346, Example 5 | US10426135, Example 5 | US...) Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F Show InChI InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Karo Bio AB (now Karo Pharma AB) Curated by ChEMBL					Assay Description Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...				J Med Chem 61: 10415-10439 (2018) Article DOI: 10.1021/acs.jmedchem.8b00392 BindingDB Entry DOI: 10.7270/Q27P922T
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM394644 (3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...) Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM395107 (3-({2-[(pyridin-3- ylmethyl)amino] pyrimidin-5- yl...) Show SMILES O=C(c1cnc(NCc2cccnc2)nc1)c1cccc(c1)C#N Show InChI InChI=1S/C18H13N5O/c19-8-13-3-1-5-15(7-13)17(24)16-11-22-18(23-12-16)21-10-14-4-2-6-20-9-14/h1-7,9,11-12H,10H2,(H,21,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (Homo sapiens (Human))	BDBM50272575 (CHEMBL4126270) Show SMILES COc1ccc2c(ncnc2c1OC)[C@H]1CCc2ccc(Cl)cc12 |r| Show InChI InChI=1S/C19H17ClN2O2/c1-23-16-8-7-14-17(21-10-22-18(14)19(16)24-2)13-6-4-11-3-5-12(20)9-15(11)13/h3,5,7-10,13H,4,6H2,1-2H3/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE1B1 using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay				J Med Chem 61: 4635-4640 (2018) Article DOI: 10.1021/acs.jmedchem.8b00374 BindingDB Entry DOI: 10.7270/Q2J67KDQ
					More data for this Ligand-Target Pair
Pantetheinase (Mus musculus)	BDBM394644 (3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...) Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)	MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mouse vanin-1				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair

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