Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 8558   

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))	BDBM258443 (US11208696, Example 6 | US9512130, 1) Show SMILES COc1ccc(Oc2cc(NCC3COC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F Show InChI InChI=1S/C28H28FN5O4/c1-16-9-18(3-7-21(16)28(35)32-19-4-5-19)24-13-31-27-23(30-12-17-14-37-15-17)11-26(33-34(24)27)38-20-6-8-25(36-2)22(29)10-20/h3,6-11,13,17,19,30H,4-5,12,14-15H2,1-2H3,(H,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	7.4	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The potential of the test compound to act as a competitive inhibitor of CYP3A4 was evaluated in in vitro assays, using human liver microsomes and the...				US Patent US9512130 (2016) BindingDB Entry DOI: 10.7270/Q2833QZH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM258445 (US11208696, Example 5 | US9512130, 3) Show SMILES COc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C30H31F2N5O4/c1-17-13-19(3-6-21(17)30(38)35-20-4-5-20)23-16-34-29-22(33-15-18-9-11-40-12-10-18)14-26(36-37(23)29)41-25-8-7-24(39-2)27(31)28(25)32/h3,6-8,13-14,16,18,20,33H,4-5,9-12,15H2,1-2H3,(H,35,38)	PDB MMDB 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	7.4	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The potential of the test compound to act as a competitive inhibitor of CYP3A4 was evaluated in in vitro assays, using human liver microsomes and the...				US Patent US9512130 (2016) BindingDB Entry DOI: 10.7270/Q2833QZH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM258446 (US9512130, Ref.) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3)nn12 Show InChI InChI=1S/C26H23F4N5O2/c1-15-11-16(5-8-20(15)25(36)33-18-6-7-18)22-14-32-24-21(31-10-9-26(28,29)30)13-23(34-35(22)24)37-19-4-2-3-17(27)12-19/h2-5,8,11-14,18,31H,6-7,9-10H2,1H3,(H,33,36)	PDB MMDB 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	7.4	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The potential of the test compound to act as a competitive inhibitor of CYP3A4 was evaluated in in vitro assays, using human liver microsomes and the...				US Patent US9512130 (2016) BindingDB Entry DOI: 10.7270/Q2833QZH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	37
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The potential of the test compound to act as a competitive inhibitor of CYP3A4 was evaluated in in vitro assays, using human liver microsomes and the...				US Patent US9512130 (2016) BindingDB Entry DOI: 10.7270/Q2833QZH
					More data for this Ligand-Target Pair