BDBM50458749 CHEMBL4211915

SMILES: C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F

InChI Key: InChIKey=LBIPJQHFIZPQHA-NSHDSACASA-N

Data: 17 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50458749   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
p110α/p85α (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia 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
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substra...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human ERG expressed in CHO cells by automated whole cell patch clamp Qpatch method				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia 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
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/recombinant human full length p85alpha expressed in baculovirus infected...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	186	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4EBP1 a...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
p110α/p85α (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human His-tagged p85alpha/p110alpha E542K mutant expressed in insect cells				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 5 mins followed by NADPH addition and measured after 10 m...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate pretreated for 5 mins followed by NADPH addition and measured after 10 mi...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pretreated for 5 mins followed by NADPH addition and measured after 10 m...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate pretreated for 5 mins followed by NADPH addition and measured after ...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate pretreated for 5 mins followed by NADPH addition and measured after 10 mi...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
p110α/p85α (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human His-tagged p85alpha/p110alpha E545K mutant expressed in insect cells				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 5 mins followed by NADPH addition and measured after 5 min...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of p110alpha H1047R mutant (unknown origin)				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
p110β/p85α (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	376	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/recombinant human full length p85alpha expressed in baculovirus infected ...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	204	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length His-tagged p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 1 ...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 5 mins followed by NADPH addition and measured after 10 m...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50458749 (CHEMBL4211915) Show SMILES C[C@H]1COCCN1c1nc(cc(n1)C1(CC1)S(C)(=O)=O)-c1cnc(N)cc1F |r| Show InChI InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Haiyan Pharmaceutical Technology Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate pretreated for 5 mins followed by NADPH addition and measured after 5 ...				ACS Med Chem Lett 9: 719-724 (2018) Article DOI: 10.1021/acsmedchemlett.8b00167 BindingDB Entry DOI: 10.7270/Q21V5HK8
					More data for this Ligand-Target Pair