Compile Data Set for Download or QSAR

Found 382 hits with Last Name = 'saccoliti' 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
Heparanase (Homo sapiens (Human))	BDBM50466629 (CHEMBL4280766) Show SMILES [H][C@]1(O[C@H]2[C@H](O)[C@@H](OS(O)(=O)=O)[C@]([H])(O[C@@H]3[C@@H](CO)O[C@H](O[C@@H](CO)C(O[C@H](O)CO)C(O)=O)[C@H](NC(C)=O)[C@H]3O)OC2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |r| Show InChI InChI=1S/C28H46N2O26S/c1-7(35)29-13-16(39)15(38)9(3-31)49-27(13)54-21-18(41)22(56-57(46,47)48)28(55-23(21)25(44)45)53-19-10(4-32)50-26(14(17(19)40)30-8(2)36)51-11(5-33)20(24(42)43)52-12(37)6-34/h9-23,26-28,31-34,37-41H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,42,43)(H,44,45)(H,46,47,48)/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+,19-,20?,21+,22-,23?,26-,27-,28-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM25351 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assay				J Med Chem 62: 1330-1347 (2019) Article DOI: 10.1021/acs.jmedchem.8b01464 BindingDB Entry DOI: 10.7270/Q2CF9TKG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50498306 (CHEMBL3582062) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2F)c2ccccc2c1=O Show InChI InChI=1S/C20H13F2NO5/c21-12-6-5-11(15(22)7-12)9-23-10-14(17(24)8-18(25)20(27)28)19(26)13-3-1-2-4-16(13)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-	PDB UniProtKB/TrEMBL B.MOAD 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
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assay				J Med Chem 62: 1330-1347 (2019) Article DOI: 10.1021/acs.jmedchem.8b01464 BindingDB Entry DOI: 10.7270/Q2CF9TKG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50479082 (CHEMBL497501) Show SMILES OC(=O)C(\O)=C\C(=O)c1ccc2n(Cc3ccc(F)cc3)cc(C(=O)\C=C(/O)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-9,11,29-30H,10H2,(H,32,33)(H,34,35)/b20-8-,21-9-	PDB UniProtKB/TrEMBL B.MOAD 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
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50486615 (CHEMBL2236599) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2cccc(F)c2)c2ccccc2c1=O Show InChI InChI=1S/C20H14FNO5/c21-13-5-3-4-12(8-13)10-22-11-15(17(23)9-18(24)20(26)27)19(25)14-6-1-2-7-16(14)22/h1-9,11,24H,10H2,(H,26,27)/b18-9-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498303 (CHEMBL3582057) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O Show InChI InChI=1S/C20H14FNO5/c21-15-7-3-1-5-12(15)10-22-11-14(17(23)9-18(24)20(26)27)19(25)13-6-2-4-8-16(13)22/h1-9,11,24H,10H2,(H,26,27)/b18-9-	PDB UniProtKB/TrEMBL B.MOAD 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
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498284 (CHEMBL3582070) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O Show InChI InChI=1S/C20H13ClFNO5/c21-14-6-3-4-11(18(14)22)9-23-10-13(16(24)8-17(25)20(27)28)19(26)12-5-1-2-7-15(12)23/h1-8,10,25H,9H2,(H,27,28)/b17-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM25351 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00535 BindingDB Entry DOI: 10.7270/Q2V98D1X
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076169 (CHEMBL3415853) Show SMILES OC(=O)C(\O)=C\C(=O)c1cc(cn1Cc1ccc(F)cc1)-c1ccccc1 Show InChI InChI=1S/C21H16FNO4/c22-17-8-6-14(7-9-17)12-23-13-16(15-4-2-1-3-5-15)10-18(23)19(24)11-20(25)21(26)27/h1-11,13,25H,12H2,(H,26,27)/b20-11-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50486614 (RDS-1984) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2c(F)cccc2F)c2ccccc2c1=O Show InChI InChI=1S/C20H13F2NO5/c21-14-5-3-6-15(22)12(14)9-23-10-13(17(24)8-18(25)20(27)28)19(26)11-4-1-2-7-16(11)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076179 (CHEMBL3415843) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1 Show InChI InChI=1S/C21H16FNO4/c22-16-8-6-14(7-9-16)11-23-12-17(15-4-2-1-3-5-15)18(13-23)19(24)10-20(25)21(26)27/h1-10,12-13,25H,11H2,(H,26,27)/b20-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076177 (CHEMBL3415845) Show SMILES OC(=O)C(\O)=C\C(=O)c1ccn(Cc2ccc(F)cc2)c1 Show InChI InChI=1S/C15H12FNO4/c16-12-3-1-10(2-4-12)8-17-6-5-11(9-17)13(18)7-14(19)15(20)21/h1-7,9,19H,8H2,(H,20,21)/b14-7-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50183273 ((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...) Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r| Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479096 (CHEMBL498713) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(Cl)cc2c1=O Show InChI InChI=1S/C20H12Cl2FNO5/c21-14-5-12-16(6-15(14)22)24(8-10-1-3-11(23)4-2-10)9-13(19(12)27)17(25)7-18(26)20(28)29/h1-7,9,26H,8H2,(H,28,29)/b18-7-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498285 (CHEMBL3582056) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O Show InChI InChI=1S/C20H15NO5/c22-17(10-18(23)20(25)26)15-12-21(11-13-6-2-1-3-7-13)16-9-5-4-8-14(16)19(15)24/h1-10,12,23H,11H2,(H,25,26)/b18-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00535 BindingDB Entry DOI: 10.7270/Q2V98D1X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50486616 (CHEMBL2236588) Show SMILES COc1ccccc1Cn1cc(C(=O)\C=C(/O)C(O)=O)c(=O)c2ccccc12 Show InChI InChI=1S/C21H17NO6/c1-28-19-9-5-2-6-13(19)11-22-12-15(17(23)10-18(24)21(26)27)20(25)14-7-3-4-8-16(14)22/h2-10,12,24H,11H2,1H3,(H,26,27)/b18-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076176 (CHEMBL3415846) Show SMILES N\C(=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)C(O)=O Show InChI InChI=1S/C21H17FN2O3/c22-16-8-6-14(7-9-16)11-24-12-17(15-4-2-1-3-5-15)18(13-24)20(25)10-19(23)21(26)27/h1-10,12-13H,11,23H2,(H,26,27)/b19-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498635 (CHEMBL3612301) Show SMILES Cc1cc2c(-c3ccc(C)cc3)c(ccc2s1)C(OC(C)(C)C)C(O)=O Show InChI InChI=1S/C22H24O3S/c1-13-6-8-15(9-7-13)19-16(20(21(23)24)25-22(3,4)5)10-11-18-17(19)12-14(2)26-18/h6-12,20H,1-5H3,(H,23,24)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated fo...				Eur J Med Chem 101: 288-94 (2015) Article DOI: 10.1016/j.ejmech.2015.06.036 BindingDB Entry DOI: 10.7270/Q2765J9D
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50587990 (CHEMBL5182942) Show SMILES CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc(Cl)c3Cl)cc2c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00535 BindingDB Entry DOI: 10.7270/Q2V98D1X
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498308 (CHEMBL3582069) Show SMILES Cc1cc(C)cc(Cn2cc(C(=O)\C=C(/O)C(O)=O)c(=O)c3ccccc23)c1 Show InChI InChI=1S/C22H19NO5/c1-13-7-14(2)9-15(8-13)11-23-12-17(19(24)10-20(25)22(27)28)21(26)16-5-3-4-6-18(16)23/h3-10,12,25H,11H2,1-2H3,(H,27,28)/b20-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM23399 (4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-...) Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1 Show InChI InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076175 (CHEMBL3415847) Show SMILES OC(=O)C(\O)=C\C(=O)\C=C\c1cc(cn1Cc1ccccc1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C24H18FNO5/c25-19-8-6-17(7-9-19)23(29)18-12-20(10-11-21(27)13-22(28)24(30)31)26(15-18)14-16-4-2-1-3-5-16/h1-13,15,28H,14H2,(H,30,31)/b11-10+,22-13-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076172 (CHEMBL3415850) Show SMILES OC(=O)C(\O)=C\C(=O)\C=C\c1cc(cn1Cc1ccc(F)cc1)-c1ccccc1 Show InChI InChI=1S/C23H18FNO4/c24-19-8-6-16(7-9-19)14-25-15-18(17-4-2-1-3-5-17)12-20(25)10-11-21(26)13-22(27)23(28)29/h1-13,15,27H,14H2,(H,28,29)/b11-10+,22-13-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM23399 (4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-...) Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1 Show InChI InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 HXB2 integrase using 32P-labelled oligonucleotide as substrate after 1 hr by phosphorimager analysis				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50466636 (CHEMBL4286441) Show SMILES OC(=O)CNC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=S)Nc2ccc(cc2F)-c2nc3cc(CC(=O)NCC(O)=O)ccc3o2)c(F)c1 Show InChI InChI=1S/C35H26F2N6O8S/c36-21-13-19(33-40-25-9-17(1-7-27(25)50-33)11-29(44)38-15-31(46)47)3-5-23(21)42-35(52)43-24-6-4-20(14-22(24)37)34-41-26-10-18(2-8-28(26)51-34)12-30(45)39-16-32(48)49/h1-10,13-14H,11-12,15-16H2,(H,38,44)(H,39,45)(H,46,47)(H,48,49)(H2,42,43,52)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50004360 (CHEMBL3238130) Show SMILES CC(=O)N1CCN(CC1)c1ccc2c(c1)n(Cc1ccc(F)cc1)cc(C(=O)\C=C(/O)C(O)=O)c2=O Show InChI InChI=1S/C26H24FN3O6/c1-16(31)28-8-10-29(11-9-28)19-6-7-20-22(12-19)30(14-17-2-4-18(27)5-3-17)15-21(25(20)34)23(32)13-24(33)26(35)36/h2-7,12-13,15,33H,8-11,14H2,1H3,(H,35,36)/b24-13-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM25351 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498317 (CHEMBL3582072) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2c(Cl)cccc2c1=O Show InChI InChI=1S/C20H12Cl2FNO5/c21-13-3-1-2-11-18(13)24(8-10-4-5-15(23)14(22)6-10)9-12(19(11)27)16(25)7-17(26)20(28)29/h1-7,9,26H,8H2,(H,28,29)/b17-7-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498294 (CHEMBL3582064) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)c(F)c2)c2ccccc2c1=O Show InChI InChI=1S/C20H13F2NO5/c21-14-6-5-11(7-15(14)22)9-23-10-13(17(24)8-18(25)20(27)28)19(26)12-3-1-2-4-16(12)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50076168 (CHEMBL3415854) Show SMILES O\C(=C/C(=O)c1cccn1Cc1ccc(F)cc1)c1nc[nH]n1 Show InChI InChI=1S/C16H13FN4O2/c17-12-5-3-11(4-6-12)9-21-7-1-2-13(21)14(22)8-15(23)16-18-10-19-20-16/h1-8,10,23H,9H2,(H,18,19,20)/b15-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498299 (CHEMBL3582073) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccccc2F)c2c(Cl)cccc2c1=O Show InChI InChI=1S/C20H13ClFNO5/c21-14-6-3-5-12-18(14)23(9-11-4-1-2-7-15(11)22)10-13(19(12)26)16(24)8-17(25)20(27)28/h1-8,10,25H,9H2,(H,27,28)/b17-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50486613 (RDS-2161) Show SMILES COc1cccc(Cn2cc(C(=O)\C=C(/O)C(O)=O)c(=O)c3ccccc23)c1 Show InChI InChI=1S/C21H17NO6/c1-28-14-6-4-5-13(9-14)11-22-12-16(18(23)10-19(24)21(26)27)20(25)15-7-2-3-8-17(15)22/h2-10,12,24H,11H2,1H3,(H,26,27)/b19-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50506597 (CHEMBL4576477) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3ccccc3[nH]2)cc1 Show InChI InChI=1S/C28H22BrFN4O2/c1-36-26-13-9-19(14-21(26)29)28(35)32-20-10-6-17(7-11-20)16-31-23-12-8-18(15-22(23)30)27-33-24-4-2-3-5-25(24)34-27/h2-15,31H,16H2,1H3,(H,32,35)(H,33,34)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry				J Med Chem 61: 6918-6936 (2018) Article DOI: 10.1021/acs.jmedchem.8b00908 BindingDB Entry DOI: 10.7270/Q2MS3X1W
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50466651 (CHEMBL4283251) Show SMILES OC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=O)Nc2ccc(cc2F)-c2nc3cc(CC(O)=O)ccc3o2)c(F)c1 Show InChI InChI=1S/C31H20F2N4O7/c32-19-13-17(29-34-23-9-15(11-27(38)39)1-7-25(23)43-29)3-5-21(19)36-31(42)37-22-6-4-18(14-20(22)33)30-35-24-10-16(12-28(40)41)2-8-26(24)44-30/h1-10,13-14H,11-12H2,(H,38,39)(H,40,41)(H2,36,37,42)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498300 (CHEMBL3582071) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2ccccc2c1=O Show InChI InChI=1S/C20H13ClFNO5/c21-14-7-11(5-6-15(14)22)9-23-10-13(17(24)8-18(25)20(27)28)19(26)12-3-1-2-4-16(12)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM33411 (β-Thujaplicinol | hydroxytropolone, 3) Show SMILES CC(C)c1ccc(O)c(=O)c(O)c1 Show InChI InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00535 BindingDB Entry DOI: 10.7270/Q2V98D1X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50479082 (CHEMBL497501) Show SMILES OC(=O)C(\O)=C\C(=O)c1ccc2n(Cc3ccc(F)cc3)cc(C(=O)\C=C(/O)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-9,11,29-30H,10H2,(H,32,33)(H,34,35)/b20-8-,21-9-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in pr...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498307 (CHEMBL3582065) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2cc(F)cc(F)c2)c2ccccc2c1=O Show InChI InChI=1S/C20H13F2NO5/c21-12-5-11(6-13(22)7-12)9-23-10-15(17(24)8-18(25)20(27)28)19(26)14-3-1-2-4-16(14)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50486618 (CHEMBL2236600) Show SMILES CCOC(=O)C(\O)=C\C(=O)c1cn(Cc2c(F)cccc2F)c2ccccc2c1=O Show InChI InChI=1S/C22H17F2NO5/c1-2-30-22(29)20(27)10-19(26)15-12-25(11-14-16(23)7-5-8-17(14)24)18-9-4-3-6-13(18)21(15)28/h3-10,12,27H,2,11H2,1H3/b20-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50540702 (CHEMBL4641618) Show SMILES OC(=O)c1cc(n[nH]1)-c1cn(Cc2ccc(F)cc2)cc1-c1ccc(OCCCCc2ccccc2)cc1 Show InChI InChI=1S/C31H28FN3O3/c32-25-13-9-23(10-14-25)19-35-20-27(28(21-35)29-18-30(31(36)37)34-33-29)24-11-15-26(16-12-24)38-17-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-16,18,20-21H,4-5,8,17,19H2,(H,33,34)(H,36,37)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 usin...				ACS Med Chem Lett 11: 798-805 (2020) Article DOI: 10.1021/acsmedchemlett.9b00617 BindingDB Entry DOI: 10.7270/Q2T1576W
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498311 (CHEMBL3582067) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc2c1=O Show InChI InChI=1S/C20H13Cl2NO5/c21-14-5-3-6-15(22)12(14)9-23-10-13(17(24)8-18(25)20(27)28)19(26)11-4-1-2-7-16(11)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498282 (CHEMBL3582039) Show SMILES CCOC(=O)C(\O)=C\C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O Show InChI InChI=1S/C22H18FNO5/c1-2-29-22(28)20(26)11-19(25)16-13-24(12-14-7-3-5-9-17(14)23)18-10-6-4-8-15(18)21(16)27/h3-11,13,26H,2,12H2,1H3/b20-11-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50175811 (CHEMBL200215 | N-(4-{[4-(1H-benzoimidazol-2-yl)phe...) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2)-c2nc3ccccc3[nH]2)cc1 Show InChI InChI=1S/C28H23BrN4O2/c1-35-26-15-10-20(16-23(26)29)28(34)31-22-11-6-18(7-12-22)17-30-21-13-8-19(9-14-21)27-32-24-4-2-3-5-25(24)33-27/h2-16,30H,17H2,1H3,(H,31,34)(H,32,33)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry				J Med Chem 61: 6918-6936 (2018) Article DOI: 10.1021/acs.jmedchem.8b00908 BindingDB Entry DOI: 10.7270/Q2MS3X1W
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50466634 (CHEMBL4290499) Show SMILES CC(NC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=O)Nc2ccc(cc2F)-c2nc3cc(CC(=O)NC(C)C(O)=O)ccc3o2)c(F)c1)C(O)=O Show InChI InChI=1S/C37H30F2N6O9/c1-17(35(48)49)40-31(46)13-19-3-9-29-27(11-19)42-33(53-29)21-5-7-25(23(38)15-21)44-37(52)45-26-8-6-22(16-24(26)39)34-43-28-12-20(4-10-30(28)54-34)14-32(47)41-18(2)36(50)51/h3-12,15-18H,13-14H2,1-2H3,(H,40,46)(H,41,47)(H,48,49)(H,50,51)(H2,44,45,52)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50529951 (CHEMBL4468270) Show SMILES Clc1ccc(cc1)C(c1c[nH]c(c1)-c1ccc(Cl)cc1)n1ccnc1 Show InChI InChI=1S/C20H15Cl2N3/c21-17-5-1-14(2-6-17)19-11-16(12-24-19)20(25-10-9-23-13-25)15-3-7-18(22)8-4-15/h1-13,20,24H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assay				J Med Chem 62: 1330-1347 (2019) Article DOI: 10.1021/acs.jmedchem.8b01464 BindingDB Entry DOI: 10.7270/Q2CF9TKG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM8610 (1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...) Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assay				J Med Chem 62: 1330-1347 (2019) Article DOI: 10.1021/acs.jmedchem.8b01464 BindingDB Entry DOI: 10.7270/Q2CF9TKG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM8610 (1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...) Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assay				J Med Chem 62: 1330-1347 (2019) Article DOI: 10.1021/acs.jmedchem.8b01464 BindingDB Entry DOI: 10.7270/Q2CF9TKG
					More data for this Ligand-Target Pair

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