Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 9943   

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
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))	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
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))	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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM501680 (US11028058, Compound 1.295) Show SMILES Cc1ccn(n1)-c1nc(N)cnc1-c1cc(Cl)c2[nH]ncc2c1 Show InChI InChI=1S/C15H12ClN7/c1-8-2-3-23(22-8)15-14(18-7-12(17)20-15)9-4-10-6-19-21-13(10)11(16)5-9/h2-7H,1H3,(H2,17,20)(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	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))	BDBM501682 (US11028058, Compound 1.304) Show SMILES Cn1ccc(n1)-c1nc(N)cnc1-c1cc(Cl)c2[nH]ncc2c1 Show InChI InChI=1S/C15H12ClN7/c1-23-3-2-11(22-23)15-14(18-7-12(17)20-15)8-4-9-6-19-21-13(9)10(16)5-8/h2-7H,1H3,(H2,17,20)(H,19,21)	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	9	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))	BDBM501686 (US11028058, Compound 1.318) Show SMILES Cc1ncc(s1)-c1nc(N)cnc1-c1cc(Cl)c2ncccc2c1 Show InChI InChI=1S/C17H12ClN5S/c1-9-21-7-13(24-9)17-16(22-8-14(19)23-17)11-5-10-3-2-4-20-15(10)12(18)6-11/h2-8H,1H3,(H2,19,23)	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	9.40	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))	BDBM501681 (US11028058, Compound 1.297) Show SMILES Cn1ccc(n1)-c1nc(N)cnc1-c1cc(Cl)c2ncccc2c1 Show InChI InChI=1S/C17H13ClN6/c1-24-6-4-13(23-24)17-16(21-9-14(19)22-17)11-7-10-3-2-5-20-15(10)12(18)8-11/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	17	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))	BDBM501678 (US11028058, Compound 1.288) Show SMILES Cc1ncc(s1)-c1nc(N)cnc1-c1ccc2ncccc2c1 Show InChI InChI=1S/C17H13N5S/c1-10-20-8-14(23-10)17-16(21-9-15(18)22-17)12-4-5-13-11(7-12)3-2-6-19-13/h2-9H,1H3,(H2,18,22)	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	55.5	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))	BDBM501675 (US11028058, Compound 1.1) Show SMILES Nc1cnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1 Show InChI InChI=1S/C16H12ClN3O/c17-12-8-11(6-7-13(12)21)15-16(20-14(18)9-19-15)10-4-2-1-3-5-10/h1-9,21H,(H2,18,20)	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	57	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))	BDBM501685 (US11028058, Compound 1.315) Show SMILES Cn1ccc(n1)-c1nc(N)cnc1-c1ccc2c(cc[nH]c2=O)c1 Show InChI InChI=1S/C17H14N6O/c1-23-7-5-13(22-23)16-15(20-9-14(18)21-16)11-2-3-12-10(8-11)4-6-19-17(12)24/h2-9H,1H3,(H2,18,21)(H,19,24)	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	101	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))	BDBM501683 (US11028058, Compound 1.308) Show SMILES Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(n1)-n1ccccc1=O Show InChI InChI=1S/C18H12ClN5O/c19-13-9-12(8-11-4-3-6-21-16(11)13)17-18(23-14(20)10-22-17)24-7-2-1-5-15(24)25/h1-10H,(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	>1.00E+4	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