Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50008426   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM520 (1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4				Bioorg Med Chem Lett 8: 3531-6 (1999) BindingDB Entry DOI: 10.7270/Q2NC60CH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50073216 (CHEMBL324033 | {(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-t...) Show SMILES CC(C)[C@H](NC(=O)OCc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C38H55N7O5S/c1-25(2)33(42-37(49)50-23-29-24-51-36(40-29)26(3)4)35(48)41-30(18-27-12-9-8-10-13-27)32(46)22-45-17-16-44(20-28-14-11-15-39-19-28)21-31(45)34(47)43-38(5,6)7/h8-15,19,24-26,30-33,46H,16-18,20-23H2,1-7H3,(H,41,48)(H,42,49)(H,43,47)/t30-,31-,32+,33-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4				Bioorg Med Chem Lett 8: 3531-6 (1999) BindingDB Entry DOI: 10.7270/Q2NC60CH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50073219 (CHEMBL116772 | {(S)-1-[(1S,2R)-3-((S)-4-Benzo[1,3]...) Show SMILES CC(C)[C@H](NC(=O)OCc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc3OCOc3c2)C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C40H56N6O7S/c1-25(2)35(43-39(50)51-22-29-23-54-38(41-29)26(3)4)37(49)42-30(17-27-11-9-8-10-12-27)32(47)21-46-16-15-45(20-31(46)36(48)44-40(5,6)7)19-28-13-14-33-34(18-28)53-24-52-33/h8-14,18,23,25-26,30-32,35,47H,15-17,19-22,24H2,1-7H3,(H,42,49)(H,43,50)(H,44,48)/t30-,31-,32+,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4				Bioorg Med Chem Lett 8: 3531-6 (1999) BindingDB Entry DOI: 10.7270/Q2NC60CH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50215312 (CHEMBL3706711) Show SMILES CC(C)[C@H](NC(=O)OCc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2cccc3COCc23)C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C41H58N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-15,25-27,33-36,48H,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t33-,34-,35+,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4				Bioorg Med Chem Lett 8: 3531-6 (1999) BindingDB Entry DOI: 10.7270/Q2NC60CH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50073235 (CHEMBL263179 | {(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-t...) Show SMILES CC(C)[C@H](NC(=O)OCc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(Cc2cncs2)C[C@H]1C(=O)NC(C)(C)C Show InChI InChI=1S/C36H53N7O5S2/c1-23(2)31(40-35(47)48-20-26-21-49-34(38-26)24(3)4)33(46)39-28(15-25-11-9-8-10-12-25)30(44)19-43-14-13-42(17-27-16-37-22-50-27)18-29(43)32(45)41-36(5,6)7/h8-12,16,21-24,28-31,44H,13-15,17-20H2,1-7H3,(H,39,46)(H,40,47)(H,41,45)/t28-,29-,30+,31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4				Bioorg Med Chem Lett 8: 3531-6 (1999) BindingDB Entry DOI: 10.7270/Q2NC60CH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50073218 (((S)-1-{(1S,2R)-1-Benzyl-3-[(S)-2-tert-butylcarbam...) Show SMILES CCc1ncc(COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(OC)c(OC)c3)C[C@H]2C(=O)NC(C)(C)C)s1 Show InChI InChI=1S/C40H58N6O7S/c1-9-35-41-21-29(54-35)25-53-39(50)43-36(26(2)3)38(49)42-30(19-27-13-11-10-12-14-27)32(47)24-46-18-17-45(23-31(46)37(48)44-40(4,5)6)22-28-15-16-33(51-7)34(20-28)52-8/h10-16,20-21,26,30-32,36,47H,9,17-19,22-25H2,1-8H3,(H,42,49)(H,43,50)(H,44,48)/t30-,31-,32+,36-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4				Bioorg Med Chem Lett 8: 3531-6 (1999) BindingDB Entry DOI: 10.7270/Q2NC60CH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50073225 (((S)-1-{(1S,2R)-1-Benzyl-3-[(S)-2-tert-butylcarbam...) Show SMILES COc1ccc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc3csc(C)n3)C(C)C)[C@@H](C2)C(=O)NC(C)(C)C)cc1OC Show InChI InChI=1S/C39H56N6O7S/c1-25(2)35(42-38(49)52-23-29-24-53-26(3)40-29)37(48)41-30(18-27-12-10-9-11-13-27)32(46)22-45-17-16-44(21-31(45)36(47)43-39(4,5)6)20-28-14-15-33(50-7)34(19-28)51-8/h9-15,19,24-25,30-32,35,46H,16-18,20-23H2,1-8H3,(H,41,48)(H,42,49)(H,43,47)/t30-,31-,32+,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4				Bioorg Med Chem Lett 8: 3531-6 (1999) BindingDB Entry DOI: 10.7270/Q2NC60CH
					More data for this Ligand-Target Pair