BDBM50529395 CHEMBL4529672

SMILES: CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12

InChI Key: InChIKey=HGZOUPKZPOAOOQ-UHFFFAOYSA-N

Data: 2 KI  2 IC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50529395   

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
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529395 (CHEMBL4529672) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529395 (CHEMBL4529672) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401
					More data for this Ligand-Target Pair				3D Structure (crystal)
Target of rapamycin complex 2 subunit MAPKAP1 (Homo sapiens)	BDBM50529395 (CHEMBL4529672) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401
					More data for this Ligand-Target Pair
Target of rapamycin complex subunit LST8 (Homo sapiens)	BDBM50529395 (CHEMBL4529672) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401
					More data for this Ligand-Target Pair