HMS LINCS Project

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MPS-1-IN-1 - Small Molecule (ID:10105-101)

HMS LINCS ID:	10105-101
Name:	MPS-1-IN-1
Alternative Names:	HG-5-125-01
LINCS ID:	LSM-1105
PubChem CID:	25195352
ChEBI ID:
ChEMBL ID:
Molecular Mass:	535.23
InChi:	InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
InChi Key:	NMJMRSQTDLRCRQ-UHFFFAOYSA-N
SMILES:	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
Relevant Citations:
Comments:
Date Publicly Available:
Most Recent Update:	2016-04-04

Target Affinity:

(see Study 20000)

Target Affinity Spectrum Value	HUGO Gene Name
2 (equivalent to 100 nM ≤ Kd < 1µM)	IGF1R, INSR, PTK2, PTK2B, RIOK3, TTK
10 (confirmed non-binding)	(Click to show)AAK1, ABL1, ABL2, ACVR1, ACVR1B, ACVR2A, ACVR2B, ACVRL1, AKT1, AKT2, AKT3, ANKK1, AURKA, AURKB, AURKC, BLK, BMP2K, BMPR1A, BMPR1B, BMPR2, BMX, BRAF, BRSK1, BRSK2, BTK, BUB1B-PAK6, CAMK1, CAMK1D, CAMK1G, CAMK2A, CAMK2B, CAMK2D, CAMK2G, CAMK4, CAMKK1, CAMKK2, CDC42BPA, CDC42BPB, CDC42BPG, CDK11A, CDK11B, CDK14, CDK15, CDK16, CDK17, CDK18, CDK19, CDK2, CDK3, CDK5, CDK7, CDK8, CDK9, CDKL2, CHEK1, CHEK2, CHUK, CIT, CLK3, COQ8A, COQ8B, CSF1R, CSK, CSNK1A1L, CSNK1D, CSNK1E, CSNK1G1, CSNK1G2, CSNK1G3, CSNK2A1, CSNK2A2, DAPK1, DAPK2, DAPK3, DCLK1, DCLK2, DCLK3, DDR1, DDR2, DMPK, DYRK1B, EGFR, EIF2AK2, EIF2AK4, EPHA1, EPHA2, EPHA3, EPHA4, EPHA5, EPHA6, EPHA7, EPHA8, EPHB1, EPHB2, EPHB3, EPHB4, ERBB2, ERBB4, FES, FGFR1, FGFR2, FGFR3, FGFR4, FGR, FLT1, FLT3, FLT4, FPGT-TNNI3K, FRK, FYN, GSK3A, GSK3B, HCK, HIPK1, IKBKB, IKBKE, IRAK3, ITK, JAK1, JAK2, JAK3, KDR, KIT, LATS1, LATS2, LCK, LIMK1, LIMK2, LYN, MAP2K1, MAP2K2, MAP3K10, MAP3K11, MAP3K12, MAP3K20, MAP3K3, MAP3K4, MAP3K5, MAP3K7, MAP3K9, MAP4K1, MAP4K2, MAP4K3, MAP4K4, MAP4K5, MAPK11, MAPK12, MAPK13, MAPK14, MAPK15, MAPK4, MAPK6, MAPK9, MAPKAPK2, MAPKAPK5, MARK1, MARK2, MARK3, MELK, MET, MINK1, MKNK1, MKNK2, MST1R, MUSK, MYLK, MYLK2, MYLK3, MYLK4, MYO3A, NEK1, NEK2, NEK5, NEK6, NEK7, NEK9, NLK, NTRK1, NTRK2, NTRK3, NUAK1, PAK1, PAK2, PAK3, PAK4, PAK5, PAK6, PDGFRA, PDGFRB, PDPK1, PHKG1, PHKG2, PIK3C2B, PIK3CA, PIK3CB, PIK3CD, PIK3CG, PIM1, PIM2, PIM3, PIP4K2B, PIP5K1A, PKMYT1, PKN1, PKN2, PLK1, PLK3, PLK4, PRKAA1, PRKAA2, PRKACA, PRKACB, PRKCD, PRKCE, PRKCH, PRKCQ, PRKD1, PRKD2, PRKD3, PRKG1, PRKG2, PRKX, PTK6, RAF1, RET, RIOK1, RIOK2, RIPK1, RIPK2, ROCK2, RPS6KA3, RPS6KA4, RPS6KA5, RPS6KA6, SBK3, SIK1, SIK1B, SIK2, SLK, SRC, SRMS, SRPK1, SRPK2, SRPK3, STK10, STK11, STK16, STK17A, STK17B, STK24, STK25, STK26, STK3, STK32B, STK32C, STK35, STK36, STK38L, STK4, SYK, TAOK3, TEC, TEK, TESK1, TGFBR1, TGFBR2, TIE1, TLK1, TLK2, TNIK, TNNI3K, TPTEP2-CSNK1E, TSSK1B, TXK, TYK2, TYRO3, ULK3, WEE1, WEE2, YES1, ZAP70

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
20001	Moerke 2 Color Apoptosis	Microscopy/Imaging
20002	Moerke 3 Color Apoptosis	Microscopy/Imaging
20003	Tang Mitosis/Apoptosis ver. II	Microscopy/Imaging
20004	Tang Proliferation/Mitosis	Microscopy/Imaging
20221	MPS-1-IN-1 KINOMEscan	KINOMEscan

Batch Information:

HMS LINCS Batch ID	Provider	Provider Batch ID
10105-101-1	Nathanael Gray (DFCI)	synthesized 8/10/2008
10105-101-2	Nathanael Gray (DFCI)	synthesized 2/22/2012

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