Compile Data Set for Download or QSAR

Found 199 hits with Last Name = 'tudino' and Initial = 'v'   

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
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)
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)	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
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)	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
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
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
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)
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
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
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
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 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
Integrase (Human immunodeficiency virus 1)	BDBM50587966 (CHEMBL5188823) Show SMILES OC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc2c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	410	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
Heparanase (Homo sapiens (Human))	BDBM50165612 ((2-{4-[3-((E)-4-Bromo-phenyl)-acryloylamino]-pheny...) Show SMILES OC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=O)\C=C\c2ccc(Br)cc2)cc1 Show InChI InChI=1S/C24H17BrN2O4/c25-18-7-1-15(2-8-18)4-12-22(28)26-19-9-5-17(6-10-19)24-27-20-13-16(14-23(29)30)3-11-21(20)31-24/h1-13H,14H2,(H,26,28)(H,29,30)/b12-4+	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	420	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
Heparanase (Homo sapiens (Human))	BDBM50466633 (CHEMBL4283311) Show SMILES OC(=O)CNC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=O)Nc2ccc(cc2F)-c2nc3cc(CC(=O)NCC(O)=O)ccc3o2)c(F)c1 Show InChI InChI=1S/C35H26F2N6O9/c36-21-13-19(33-40-25-9-17(1-7-27(25)51-33)11-29(44)38-15-31(46)47)3-5-23(21)42-35(50)43-24-6-4-20(14-22(24)37)34-41-26-10-18(2-8-28(26)52-34)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)(H2,42,43,50)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	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
Heparanase (Homo sapiens (Human))	BDBM50175932 (1,3-bis-[4-(5,6-dimethyl-1H-benzoimidazol-2-yl)phe...) Show SMILES Cc1cc2nc([nH]c2cc1C)-c1ccc(NC(=O)Nc2ccc(cc2)-c2nc3cc(C)c(C)cc3[nH]2)cc1 Show InChI InChI=1S/C31H28N6O/c1-17-13-25-26(14-18(17)2)35-29(34-25)21-5-9-23(10-6-21)32-31(38)33-24-11-7-22(8-12-24)30-36-27-15-19(3)20(4)16-28(27)37-30/h5-16H,1-4H3,(H,34,35)(H,36,37)(H2,32,33,38)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	560	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
Heparanase (Homo sapiens (Human))	BDBM50466645 (CHEMBL4294823) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3cc(CC(=O)NCC(O)=O)ccc3[nH]2)cc1 Show InChI InChI=1S/C32H27BrFN5O5/c1-44-28-11-6-21(14-23(28)33)32(43)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)31-38-26-9-4-19(12-27(26)39-31)13-29(40)36-17-30(41)42/h2-12,14-15,35H,13,16-17H2,1H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	640	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))	BDBM50466645 (CHEMBL4294823) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3cc(CC(=O)NCC(O)=O)ccc3[nH]2)cc1 Show InChI InChI=1S/C32H27BrFN5O5/c1-44-28-11-6-21(14-23(28)33)32(43)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)31-38-26-9-4-19(12-27(26)39-31)13-29(40)36-17-30(41)42/h2-12,14-15,35H,13,16-17H2,1H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	640	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
Heparanase (Homo sapiens (Human))	BDBM50466635 (CHEMBL4279847) Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=O)Nc2ccc(cc2F)-c2nc3cc(CC(=O)NC(Cc4ccccc4)C(O)=O)ccc3o2)c(F)c1 Show InChI InChI=1S/C49H38F2N6O9/c50-33-25-31(45-54-37-21-29(11-17-41(37)65-45)23-43(58)52-39(47(60)61)19-27-7-3-1-4-8-27)13-15-35(33)56-49(64)57-36-16-14-32(26-34(36)51)46-55-38-22-30(12-18-42(38)66-46)24-44(59)53-40(48(62)63)20-28-9-5-2-6-10-28/h1-18,21-22,25-26,39-40H,19-20,23-24H2,(H,52,58)(H,53,59)(H,60,61)(H,62,63)(H2,56,57,64)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	720	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 3A4 (Homo sapiens (Human))	BDBM50529952 (CHEMBL315874) Show SMILES Clc1ccc(cc1)-c1c[nH]cc1C(c1ccc(Cl)cc1Cl)n1ccnc1 Show InChI InChI=1S/C20H14Cl3N3/c21-14-3-1-13(2-4-14)17-10-25-11-18(17)20(26-8-7-24-12-26)16-6-5-15(22)9-19(16)23/h1-12,20,25H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	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))	BDBM50529952 (CHEMBL315874) Show SMILES Clc1ccc(cc1)-c1c[nH]cc1C(c1ccc(Cl)cc1Cl)n1ccnc1 Show InChI InChI=1S/C20H14Cl3N3/c21-14-3-1-13(2-4-14)17-10-25-11-18(17)20(26-8-7-24-12-26)16-6-5-15(22)9-19(16)23/h1-12,20,25H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	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
Heparanase (Homo sapiens (Human))	BDBM50506608 (CHEMBL4564079) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3cc(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc3o2)cc1 |r| Show InChI InChI=1S/C35H30BrFN4O8/c1-48-29-12-6-21(16-24(29)36)33(45)39-23-7-2-19(3-8-23)18-38-26-9-5-22(17-25(26)37)34-41-28-14-20(4-11-30(28)49-34)15-31(42)40-27(35(46)47)10-13-32(43)44/h2-9,11-12,14,16-17,27,38H,10,13,15,18H2,1H3,(H,39,45)(H,40,42)(H,43,44)(H,46,47)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	820	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))	BDBM50466626 (CHEMBL4289864) Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)Nc2ccc(cc2F)-c2nc3cc(CC(=O)NC(Cc4ccccc4)C(O)=O)ccc3[nH]2)c(F)c1 Show InChI InChI=1S/C49H40F2N8O7/c50-33-25-31(45-54-37-15-11-29(21-39(37)56-45)23-43(60)52-41(47(62)63)19-27-7-3-1-4-8-27)13-17-35(33)58-49(66)59-36-18-14-32(26-34(36)51)46-55-38-16-12-30(22-40(38)57-46)24-44(61)53-42(48(64)65)20-28-9-5-2-6-10-28/h1-18,21-22,25-26,41-42H,19-20,23-24H2,(H,52,60)(H,53,61)(H,54,56)(H,55,57)(H,62,63)(H,64,65)(H2,58,59,66)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	820	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 3A4 (Homo sapiens (Human))	BDBM50529950 (CHEMBL4551139) Show SMILES Clc1ccc(cc1)C(c1cc(-c2ccc(Cl)cc2)n(CC=C)c1)n1ccnc1 Show InChI InChI=1S/C23H19Cl2N3/c1-2-12-27-15-19(14-22(27)17-3-7-20(24)8-4-17)23(28-13-11-26-16-28)18-5-9-21(25)10-6-18/h2-11,13-16,23H,1,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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))	BDBM50529949 (CHEMBL4438726) Show SMILES Clc1ccc(cc1)-n1ccc(c1)C(c1ccc(Cl)cc1Cl)n1ccnc1 Show InChI InChI=1S/C20H14Cl3N3/c21-15-1-4-17(5-2-15)25-9-7-14(12-25)20(26-10-8-24-13-26)18-6-3-16(22)11-19(18)23/h1-13,20H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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))	BDBM50529949 (CHEMBL4438726) Show SMILES Clc1ccc(cc1)-n1ccc(c1)C(c1ccc(Cl)cc1Cl)n1ccnc1 Show InChI InChI=1S/C20H14Cl3N3/c21-15-1-4-17(5-2-15)25-9-7-14(12-25)20(26-10-8-24-13-26)18-6-3-16(22)11-19(18)23/h1-13,20H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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))	BDBM50529950 (CHEMBL4551139) Show SMILES Clc1ccc(cc1)C(c1cc(-c2ccc(Cl)cc2)n(CC=C)c1)n1ccnc1 Show InChI InChI=1S/C23H19Cl2N3/c1-2-12-27-15-19(14-22(27)17-3-7-20(24)8-4-17)23(28-13-11-26-16-28)18-5-9-21(25)10-6-18/h2-11,13-16,23H,1,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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
Heparanase (Homo sapiens (Human))	BDBM50466632 (CHEMBL4291586) Show SMILES OC(=O)Cc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)Nc2ccc(cc2F)-c2nc3cc(CC(O)=O)ccc3[nH]2)c(F)c1 Show InChI InChI=1S/C31H22F2N6O5/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	980	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
Heparanase (Homo sapiens (Human))	BDBM50466652 (CHEMBL4293911) Show SMILES OC(=O)Cc1ccc2[nH]c(nc2c1)-c1ccc(NC(=S)Nc2ccc(cc2F)-c2nc3cc(CC(O)=O)ccc3[nH]2)c(F)c1 Show InChI InChI=1S/C31H22F2N6O4S/c32-19-13-17(29-34-23-5-1-15(11-27(40)41)9-25(23)36-29)3-7-21(19)38-31(44)39-22-8-4-18(14-20(22)33)30-35-24-6-2-16(12-28(42)43)10-26(24)37-30/h1-10,13-14H,11-12H2,(H,34,36)(H,35,37)(H,40,41)(H,42,43)(H2,38,39,44)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	990	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 3A4 (Homo sapiens (Human))	BDBM50529948 (CHEMBL4569370) Show SMILES Cn1cc(cc1-c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)n1ccnc1 Show InChI InChI=1S/C21H17Cl2N3/c1-25-13-17(12-20(25)15-2-6-18(22)7-3-15)21(26-11-10-24-14-26)16-4-8-19(23)9-5-16/h2-14,21H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	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))	BDBM50529948 (CHEMBL4569370) Show SMILES Cn1cc(cc1-c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)n1ccnc1 Show InChI InChI=1S/C21H17Cl2N3/c1-25-13-17(12-20(25)15-2-6-18(22)7-3-15)21(26-11-10-24-14-26)16-4-8-19(23)9-5-16/h2-14,21H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	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
Heparanase (Homo sapiens (Human))	BDBM50506607 (CHEMBL4446276) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3cc(CC(=O)NCB(O)O)ccc3[nH]2)cc1 Show InChI InChI=1S/C31H28BBrFN5O5/c1-44-28-11-6-21(14-23(28)33)31(41)37-22-7-2-18(3-8-22)16-35-25-10-5-20(15-24(25)34)30-38-26-9-4-19(12-27(26)39-30)13-29(40)36-17-32(42)43/h2-12,14-15,35,42-43H,13,16-17H2,1H3,(H,36,40)(H,37,41)(H,38,39)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+3	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
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50529950 (CHEMBL4551139) Show SMILES Clc1ccc(cc1)C(c1cc(-c2ccc(Cl)cc2)n(CC=C)c1)n1ccnc1 Show InChI InChI=1S/C23H19Cl2N3/c1-2-12-27-15-19(14-22(27)17-3-7-20(24)8-4-17)23(28-13-11-26-16-28)18-5-9-21(25)10-6-18/h2-11,13-16,23H,1,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	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 1A2 (Homo sapiens (Human))	BDBM50529950 (CHEMBL4551139) Show SMILES Clc1ccc(cc1)C(c1cc(-c2ccc(Cl)cc2)n(CC=C)c1)n1ccnc1 Show InChI InChI=1S/C23H19Cl2N3/c1-2-12-27-15-19(14-22(27)17-3-7-20(24)8-4-17)23(28-13-11-26-16-28)18-5-9-21(25)10-6-18/h2-11,13-16,23H,1,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	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 2D6 (Homo sapiens (Human))	BDBM50529952 (CHEMBL315874) Show SMILES Clc1ccc(cc1)-c1c[nH]cc1C(c1ccc(Cl)cc1Cl)n1ccnc1 Show InChI InChI=1S/C20H14Cl3N3/c21-14-3-1-13(2-4-14)17-10-25-11-18(17)20(26-8-7-24-12-26)16-6-5-15(22)9-19(16)23/h1-12,20,25H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50529952 (CHEMBL315874) Show SMILES Clc1ccc(cc1)-c1c[nH]cc1C(c1ccc(Cl)cc1Cl)n1ccnc1 Show InChI InChI=1S/C20H14Cl3N3/c21-14-3-1-13(2-4-14)17-10-25-11-18(17)20(26-8-7-24-12-26)16-6-5-15(22)9-19(16)23/h1-12,20,25H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	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
Heparanase (Homo sapiens (Human))	BDBM50506598 (CHEMBL4455617) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3cc(CC(=O)NCC(O)=O)ccc3o2)cc1 Show InChI InChI=1S/C32H26BrFN4O6/c1-43-27-11-6-20(14-23(27)33)31(42)37-22-7-2-18(3-8-22)16-35-25-9-5-21(15-24(25)34)32-38-26-12-19(4-10-28(26)44-32)13-29(39)36-17-30(40)41/h2-12,14-15,35H,13,16-17H2,1H3,(H,36,39)(H,37,42)(H,40,41)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.33E+3	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
Cytochrome P450 3A4 (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	1.40E+3	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))	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	1.40E+3	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
Heparanase (Homo sapiens (Human))	BDBM50466623 (CHEMBL4295004) Show SMILES OC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=S)Nc2ccc(cc2F)-c2nc3cc(CC(O)=O)ccc3o2)c(F)c1 Show InChI InChI=1S/C31H20F2N4O6S/c32-19-13-17(29-34-23-9-15(11-27(38)39)1-7-25(23)42-29)3-5-21(19)36-31(44)37-22-6-4-18(14-20(22)33)30-35-24-10-16(12-28(40)41)2-8-26(24)43-30/h1-10,13-14H,11-12H2,(H,38,39)(H,40,41)(H2,36,37,44)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	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
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50587988 (CHEMBL5172754) Show SMILES CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc4ccccc34)cc2c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.49E+3	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
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50587969 (CHEMBL5173288) Show SMILES OC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc4ccccc34)cc2c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.51E+3	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
Heparanase (Homo sapiens (Human))	BDBM50506606 (CHEMBL4467480) Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(CNc2ccc(cc2F)-c2nc3cc(CC(=O)NC(Cc4ccccc4)C(O)=O)ccc3[nH]2)cc1 Show InChI InChI=1S/C39H33BrFN5O5/c1-51-35-16-11-27(20-29(35)40)38(48)43-28-12-7-24(8-13-28)22-42-31-15-10-26(21-30(31)41)37-45-32-14-9-25(18-33(32)46-37)19-36(47)44-34(39(49)50)17-23-5-3-2-4-6-23/h2-16,18,20-21,34,42H,17,19,22H2,1H3,(H,43,48)(H,44,47)(H,45,46)(H,49,50)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.59E+3	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
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50540705 (CHEMBL4641010) Show SMILES OC(=O)c1cc(n[nH]1)-c1cn(Cc2cccc3ccccc23)cc1-c1ccc(OCc2cccc3ccccc23)cc1 Show InChI InChI=1S/C36H27N3O3/c40-36(41)35-19-34(37-38-35)33-22-39(20-27-11-5-9-24-7-1-3-13-30(24)27)21-32(33)26-15-17-29(18-16-26)42-23-28-12-6-10-25-8-2-4-14-31(25)28/h1-19,21-22H,20,23H2,(H,37,38)(H,40,41)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.73E+3	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
Heparanase (Homo sapiens (Human))	BDBM50466640 (CHEMBL4282189) Show SMILES OC(=O)Cc1cccc(NC(=O)c2ccc(NC(=O)Nc3ccc(cc3)C(=O)Nc3cccc(CC(O)=O)c3)cc2)c1 Show InChI InChI=1S/C31H26N4O7/c36-27(37)17-19-3-1-5-25(15-19)32-29(40)21-7-11-23(12-8-21)34-31(42)35-24-13-9-22(10-14-24)30(41)33-26-6-2-4-20(16-26)18-28(38)39/h1-16H,17-18H2,(H,32,40)(H,33,41)(H,36,37)(H,38,39)(H2,34,35,42)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.76E+3	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

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