Methotrexate - Small Molecule (ID:10264-999)

HMS LINCS ID: 10264-999
Name: Methotrexate
Alternative Names: Rheumatrex; Trexall; Amethopterin; MTX
LINCS ID: LSM-5690
PubChem CID: 126941
ChEBI ID:
ChEMBL ID: 34259
Molecular Mass: 454.17
InChi: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChi Key: FBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Relevant Citations:
Comments:
Date Publicly Available:
Most Recent Update: 2017-05-09

Target Affinity:

(see Study 20000)
Target Affinity Spectrum Value HUGO Gene Name
1
(Kd <100 nM)
Dhfr, Dhfr, DHFR, DHFR, DHFR
2
(equivalent to 100 nM ≤ Kd < 1µM)
FOLR1, FOLR2, SLC46A1
3
(equivalent to 1µM ≤ Kd < 10 µM)
RFC1, SLC19A1
10
(confirmed non-binding)
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Datasets:

HMS Dataset ID Dataset Title HMS Dataset Type
20000
Target Affinity Spectrum (TAS) vectors for compounds in the HMS LINCS small molecule library.
Analysis
20256
Breast Cancer Cell Density: Imaging assay of the density- and context-dependence of small molecule perturbagen response in breast cancer cell lines. Dataset 1 of 3: Cell count and normalized growth rate inhibition values.
 Microscopy/Imaging
20257
Breast Cancer Cell Density: Imaging assay of the density- and context-dependence of small molecule perturbagen response in breast cancer cell lines. Dataset 2 of 3: Mean cell count and mean normalized growth rate inhibition values across all replicates.
 Microscopy/Imaging
20258
Breast Cancer Cell Density: Imaging assay of the density- and context-dependence of small molecule perturbagen response in breast cancer cell lines. Dataset 3 of 3: Calculated dose-response metrics.
 Analysis

Batch Information:

HMS LINCS Batch ID Provider Provider Batch ID
10264-999-2