BindingDB PrimarySearch

BDBM50270588 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE::CHEMBL504181::HSP90 Inhibitor, 2::hsp90_172

SMILES: Cc1cc(nc(N)n1)C(F)(F)F

InChI Key: InChIKey=CNTCLEOUAMWZGS-UHFFFAOYSA-N

Data: 1 KI 1 IC50 3 Kd

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50270588
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50270588 (4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE \| CH...) Show SMILES Cc1cc(nc(N)n1)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	1.80E+4	-6.47	n/a	n/a	n/a	n/a	n/a	7.5	25
Abbott Laboratories					Assay Description HSP90 inhibitors identified using Fluorescence resonance energy transfer assay.				Chem Biol Drug Des 70: 1-12 (2007) Article DOI: 10.1111/j.1747-0285.2007.00535.x BindingDB Entry DOI: 10.7270/Q25X27DH
Abbott Laboratories					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50270588 (4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE \| CH...) Show SMILES Cc1cc(nc(N)n1)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	7.5	25
Abbott Laboratories					Assay Description HSP90 inhibitors identified using NMR fragment-based screening assay.				Chem Biol Drug Des 70: 1-12 (2007) Article DOI: 10.1111/j.1747-0285.2007.00535.x BindingDB Entry DOI: 10.7270/Q25X27DH
Abbott Laboratories					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50270588 (4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE \| CH...) Show SMILES Cc1cc(nc(N)n1)C(F)(F)F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a
Astex Therapeutics Ltd. Curated by ChEMBL					Assay Description Binding affinity to HSP90				J Med Chem 51: 3661-80 (2008) Article DOI: 10.1021/jm8000373 BindingDB Entry DOI: 10.7270/Q2N58M4H
Astex Therapeutics Ltd. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50270588 (4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE \| CH...) Show SMILES Cc1cc(nc(N)n1)C(F)(F)F Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	PDB	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50270588 (4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE \| CH...) Show SMILES Cc1cc(nc(N)n1)C(F)(F)F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB D3R	n/a	n/a	1.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
D3R					Assay Description FRET Assay 1				D3R 408: (2016) BindingDB Entry DOI: 10.7270/Q2VX0FC0
D3R					More data for this Ligand-Target Pair				3D Structure (crystal)