Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 48   

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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	600	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM106207 (US9695174, 12) Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@@H](Cc3c2cc1C)C(=O)N[C@@H](C)C4=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.98E+3	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM106221 (US9695174, Ko134) Show SMILES CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.25E+3	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM106209 (US9695174, 4) Show SMILES COc1ccc2c3C[C@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM106157 (US9695174, 8) Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@@H](Cc3c2cc1OC)C(=O)N[C@@H](C)C4=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM106216 (US9695174, 12A) Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@H](Cc3c2cc1C)C(=O)N[C@@H](C)C4=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM106158 (US9695174, 8A) Show SMILES COC(=O)[C@H]1Cc2c([nH]c3cc(OC)c(OC)cc23)[C@H](CC(C)C)N1C(=O)[C@H](C)NC(=O)OC(C)(C)C |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.54E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.75E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.85E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A5 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM106203 (US9695174, I-1) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.4	37
Millennium Pharmaceuticals, Inc. US Patent					Assay Description Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...				US Patent US9695174 (2017) BindingDB Entry DOI: 10.7270/Q2DN436B
					More data for this Ligand-Target Pair