Compile Data Set for Download or QSAR

Found 262 hits with Last Name = 'khan' and Initial = 'f'   

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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50398388 (CHEMBL2178604) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50398388 (CHEMBL2178604) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562452 (CHEMBL4776197) Show SMILES Nc1cc(cc2nc(c(Nc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)nc12)-c1ccccc1)C(F)(F)F Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562453 (CHEMBL4783402) Show SMILES CCOC(=O)c1nc2ccccc2nc1Nc1ccc(cc1)C(=O)N1CCC(CC1C(=O)OC)C(=O)OC Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562451 (CHEMBL4763597) Show SMILES OC(=O)C1CCN(CC1)C(=O)c1ccc(Nc2cnc3cc(ccc3n2)C(F)(F)F)cc1 Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562452 (CHEMBL4776197) Show SMILES Nc1cc(cc2nc(c(Nc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)nc12)-c1ccccc1)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50562451 (CHEMBL4763597) Show SMILES OC(=O)C1CCN(CC1)C(=O)c1ccc(Nc2cnc3cc(ccc3n2)C(F)(F)F)cc1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Leishmania major)	BDBM50562453 (CHEMBL4783402) Show SMILES CCOC(=O)c1nc2ccccc2nc1Nc1ccc(cc1)C(=O)N1CCC(CC1C(=O)OC)C(=O)OC Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549539 (US11306071, Compound 115 | US11306071, Compound 12...) Show SMILES C[C@@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(nc1N)-c1ccccc1)c1cccc(n1)C#N |r| 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	<0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549471 (US11306071, Compound 98) Show SMILES Nc1nc(-c2ccccc2)c(nc1C(=O)NCc1cccc(n1)C#N)-c1ccc2ncccc2c1 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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549529 (US11306071, Compound 104) Show SMILES CC(NC(=O)c1nc(-c2cc(Cl)c3[nH]ncc3c2)c(nc1N)-c1ccc(F)cc1)c1ccccn1 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	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549540 (US11306071, Compound 116 | US11306071, Compound 12...) Show SMILES C[C@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(nc1N)-c1ccccc1)c1cccc(n1)C#N |r| 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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549548 (US11306071, Compound 123) Show SMILES CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(nc1N)-c1ccn(C)n1)c1cccc(n1)C#N 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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549550 (US11306071, Compound 125 | US11306071, Compound 12...) Show SMILES C[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccccc1)c1ncccn1 |r| 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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549528 (US11306071, Compound 102 | US11306071, Compound 10...) Show SMILES CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(nc1N)-c1ccc(F)cc1)c1cccc(n1)C#N 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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549531 (US11306071, Compound 108) Show SMILES CC(C)(NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccccc1)c1ccccn1 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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549527 (US11306071, Compound 100) Show SMILES CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(nc1N)-c1ccn(C)n1)c1ccccn1 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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM501684 (US11028058, Compound 1.309) Show SMILES Cn1ccc(n1)-c1nc(N)c(nc1-c1cc(Cl)c2ncccc2c1)C#N Show InChI InChI=1S/C18H12ClN7/c1-26-6-4-13(25-26)17-16(23-14(9-20)18(21)24-17)11-7-10-3-2-5-22-15(10)12(19)8-11/h2-8H,1H3,(H2,21,24)	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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
NUVATION BIO INC. US Patent					Assay Description For the A2A adenosine receptor radioligand binding assay, the following modifications were made to the general protocol. GF/C filters (Perkin Elmer, ...				US Patent US11028058 (2021) BindingDB Entry DOI: 10.7270/Q23J3H46
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549536 (US11306071, Compound 112) Show SMILES C[C@H](NC(=O)c1nc(-c2cc(Cl)c3[nH]ncc3c2)c(nc1N)-c1ccn(C)n1)c1ccccn1 |r| 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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549552 (US11306071, Compound 126) Show SMILES C[C@@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccccc1)c1ncccn1 |r| 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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549528 (US11306071, Compound 102 | US11306071, Compound 10...) Show SMILES CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(nc1N)-c1ccc(F)cc1)c1cccc(n1)C#N 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	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513881 (CHEMBL4524151) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1c(F)ccc(NS(=O)(=O)c2cccc(Cl)c2)c1F Show InChI InChI=1S/C21H14ClF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549550 (US11306071, Compound 125 | US11306071, Compound 12...) Show SMILES C[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccccc1)c1ncccn1 |r| 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	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM501676 (US11028058, Compound 1.271) Show SMILES Cc1ccn(n1)-c1nc(N)cnc1-c1cc(Cl)c2ncccc2c1 Show InChI InChI=1S/C17H13ClN6/c1-10-4-6-24(23-10)17-16(21-9-14(19)22-17)12-7-11-3-2-5-20-15(11)13(18)8-12/h2-9H,1H3,(H2,19,22)	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	2.10	n/a	n/a	n/a	n/a	n/a	n/a
NUVATION BIO INC. US Patent					Assay Description For the A2A adenosine receptor radioligand binding assay, the following modifications were made to the general protocol. GF/C filters (Perkin Elmer, ...				US Patent US11028058 (2021) BindingDB Entry DOI: 10.7270/Q23J3H46
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513878 (CHEMBL4542865) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1c(F)ccc(NS(=O)(=O)c2cccc(Br)c2)c1F Show InChI InChI=1S/C21H14BrF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513870 (CHEMBL4526537) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1c(F)ccc(NS(=O)(=O)c2cccc(OC)c2)c1F Show InChI InChI=1S/C22H17F2N7O4S/c1-34-13-4-3-5-14(9-13)36(32,33)29-17-7-6-16(23)20(19(17)24)31-11-18(26-30-31)12-8-15-21(25-10-12)27-28-22(15)35-2/h3-11,29H,1-2H3,(H,25,27,28)	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM501677 (US11028058, Compound 1.292) Show SMILES Cc1ccn(n1)-c1nc(N)c(nc1-c1cc(Cl)c2ncccc2c1)C#N Show InChI InChI=1S/C18H12ClN7/c1-10-4-6-26(25-10)18-16(23-14(9-20)17(21)24-18)12-7-11-3-2-5-22-15(11)13(19)8-12/h2-8H,1H3,(H2,21,24)	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	2.40	n/a	n/a	n/a	n/a	n/a	n/a
NUVATION BIO INC. US Patent					Assay Description For the A2A adenosine receptor radioligand binding assay, the following modifications were made to the general protocol. GF/C filters (Perkin Elmer, ...				US Patent US11028058 (2021) BindingDB Entry DOI: 10.7270/Q23J3H46
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549394 (US11306071, Compound 75) Show SMILES C[C@@H](NC(=O)c1nc(-c2ccc3cccnc3c2)c(nc1N)-c1ccccc1)c1ccccn1 |r| 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	2.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM539111 (US11254670, Compound 1) Show SMILES CC(C)n1cc(ccc1=O)-c1cc2c(nc1-c1ccccc1)[nH]ccc2=O 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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A second A2A adenosine receptor radioligand binding assay protocol was used. The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400...				Citation and Details BindingDB Entry DOI: 10.7270/Q2V98C8N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549534 (US11306071, Compound 110) Show SMILES C[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccn(C)n1)c1ccccn1 |r| 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	2.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM66082 ((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human DHFR				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112986 BindingDB Entry DOI: 10.7270/Q2SF30W1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513879 (CHEMBL4574656) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1F Show InChI InChI=1S/C21H15ClFN7O3S/c1-33-21-15-8-12(10-24-20(15)26-27-21)17-11-30(29-25-17)18-7-3-6-16(19(18)23)28-34(31,32)14-5-2-4-13(22)9-14/h2-11,28H,1H3,(H,24,26,27)	PDB NCI pathway KEGG UniProtKB/SwissProt 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
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549526 (US11306071, Compound 2-10) Show SMILES Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(n1)-c1cccc(C#N)c1F 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	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549375 (US11306071, Compound 73) Show SMILES Nc1nc(-c2ccccc2)c(nc1C(=O)NC(O)c1ccccn1)-c1ccc2ncccc2c1 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	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM501679 (US11028058, Compound 1.290) Show SMILES Cc1ccn(n1)-c1nc(N)c(nc1-c1ccc2ncccc2c1)C#N Show InChI InChI=1S/C18H13N7/c1-11-6-8-25(24-11)18-16(22-15(10-19)17(20)23-18)13-4-5-14-12(9-13)3-2-7-21-14/h2-9H,1H3,(H2,20,23)	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	3.30	n/a	n/a	n/a	n/a	n/a	n/a
NUVATION BIO INC. US Patent					Assay Description For the A2A adenosine receptor radioligand binding assay, the following modifications were made to the general protocol. GF/C filters (Perkin Elmer, ...				US Patent US11028058 (2021) BindingDB Entry DOI: 10.7270/Q23J3H46
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513877 (CHEMBL4579609) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1c(F)ccc(NS(=O)(=O)c2cccc(c2)C#N)c1F Show InChI InChI=1S/C22H14F2N8O3S/c1-35-22-15-8-13(10-26-21(15)28-29-22)18-11-32(31-27-18)20-16(23)5-6-17(19(20)24)30-36(33,34)14-4-2-3-12(7-14)9-25/h2-8,10-11,30H,1H3,(H,26,28,29)	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549399 (US11306071, Compound 76) Show SMILES C[C@H](NC(=O)c1nc(-c2ccc3cccnc3c2)c(nc1N)-c1ccccc1)c1ccccn1 |r| 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	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM539137 (US11254670, Compound 7) Show SMILES CC(C)n1cc(cc(Cl)c1=O)-c1cc2c(nc1-c1ccccc1)[nH]ccc2=O 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	3.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A second A2A adenosine receptor radioligand binding assay protocol was used. The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400...				Citation and Details BindingDB Entry DOI: 10.7270/Q2V98C8N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549538 (US11306071, Compound 114) Show SMILES CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(nc1N)-c1ccccc1)c1cccc(n1)C#N 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	3.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549549 (US11306071, Compound 124) Show SMILES CC(NC(=O)c1nc(-c2cc(Cl)c3[nH]ncc3c2)c(nc1N)-c1ccn(C)n1)c1cccc(n1)C#N 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	3.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549525 (US11306071, Compound 2-6) Show SMILES Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(n1)-c1cccc(c1)C#N 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	3.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513865 (CHEMBL4446003) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1c(F)ccc(NS(=O)(=O)c2ccccc2)c1F Show InChI InChI=1S/C21H15F2N7O3S/c1-33-21-14-9-12(10-24-20(14)26-27-21)17-11-30(29-25-17)19-15(22)7-8-16(18(19)23)28-34(31,32)13-5-3-2-4-6-13/h2-11,28H,1H3,(H,24,26,27)	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549533 (US11306071, Compound 109) Show SMILES C[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1cccc(c1)C#N)c1ccccn1 |r| 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	3.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549553 (US11306071, Compound 127) Show SMILES CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccn(C)n1)c1cccc(n1)C#N 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	3.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549545 (US11306071, Compound 120 | US11306071, Compound 12...) Show SMILES CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccccc1)c1ncccn1 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	3.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM549535 (US11306071, Compound 111) Show SMILES C[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(nc1N)-c1ccccc1)c1cccc(n1)C#N |r| 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	3.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The protocol used adenosine A2a (human) membrane (PerkinElmer RBHA2AM400UA) at a concentration of 5 μg/well/100 μl and the radioligand [3H]...				Citation and Details BindingDB Entry DOI: 10.7270/Q21J9DZC
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513866 (CHEMBL4450810) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1c(F)ccc(NS(=O)(=O)c2cccc(c2)-c2ccccc2)c1F Show InChI InChI=1S/C27H19F2N7O3S/c1-39-27-20-13-18(14-30-26(20)32-33-27)23-15-36(35-31-23)25-21(28)10-11-22(24(25)29)34-40(37,38)19-9-5-8-17(12-19)16-6-3-2-4-7-16/h2-15,34H,1H3,(H,30,32,33)	PDB NCI pathway KEGG UniProtKB/SwissProt 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
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 20 (Homo sapiens (Human))	BDBM50513884 (CHEMBL4468296) Show SMILES COc1n[nH]c2ncc(cc12)-c1cn(nn1)-c1c(F)ccc(NS(=O)(=O)c2cccc3ccccc23)c1F Show InChI InChI=1S/C25H17F2N7O3S/c1-37-25-17-11-15(12-28-24(17)30-31-25)20-13-34(33-29-20)23-18(26)9-10-19(22(23)27)32-38(35,36)21-8-4-6-14-5-2-3-7-16(14)21/h2-13,32H,1H3,(H,28,30,31)	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Jinan University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after...				J Med Chem 63: 2114-2130 (2020) Article DOI: 10.1021/acs.jmedchem.9b00664 BindingDB Entry DOI: 10.7270/Q2JD514T
					More data for this Ligand-Target Pair				3D Structure (crystal)

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