GDC-0879   Click here for help

GtoPdb Ligand ID: 5681

Synonyms: AR 00341677 | AR00341677 | GDC 0879 | GDC0879
PDB Ligand
Compound class: Synthetic organic
Comment: GDC-0879 is an inhibitor of B-Raf proto-oncogene (BRAF), serine/threonine kinase [2]. It was a preclinical lead compound. PubChem includes four alternative tautomeric forms of this compound. Most sources are linked to CID 11717001 but some assay resulls are linked to CID 57519545. This has a Probe Portal entry SGC GDC-0879
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

GDC-0879 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 83.53
Molecular weight 334.14
XLogP 2.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES OCCn1cc(c(n1)c1ccncc1)c1ccc2c(c1)CCC2=NO
Isomeric SMILES OCCn1cc(c(n1)c1ccncc1)c1ccc2c(c1)CC/C/2=N\O
InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
InChI Key DEZZLWQELQORIU-RELWKKBWSA-N

Large-scale screening data

DiscoveRx KINOMEscan® screen Click here for help
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 1,3
Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
B-Raf proto-oncogene, serine/threonine kinase BRAF(V600E) Hs Inhibitor Inhibition 9.7 pKd
B-Raf proto-oncogene, serine/threonine kinase BRAF Hs Inhibitor Inhibition 9.7 pKd
Raf-1 proto-oncogene, serine/threonine kinase RAF1 Hs Inhibitor Inhibition 8.2 pKd
casein kinase 1 epsilon CSNK1E Hs Inhibitor Inhibition 6.9 pKd
mitogen-activated protein kinase kinase kinase 19 YSK4 Hs Inhibitor Inhibition 6.0 pKd
misshapen like kinase 1 MINK Hs Inhibitor Inhibition 6.0 pKd
RIO kinase 2 RIOK2 Hs Inhibitor Inhibition 5.9 pKd
serine/threonine kinase 10 LOK Hs Inhibitor Inhibition 5.9 pKd
STE20 like kinase SLK Hs Inhibitor Inhibition 5.9 pKd
casein kinase 1 delta CSNK1D Hs Inhibitor Inhibition 5.8 pKd
Displaying the top 10 targets  View all targets in screen »