HMS LINCS Project

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XMD8-85 - Small Molecule (ID:10093-101)

HMS LINCS ID:	10093-101
Name:	XMD8-85
Alternative Names:
LINCS ID:	LSM-1093
PubChem CID:	46844147
ChEBI ID:
ChEMBL ID:
Molecular Mass:	459.24
InChi:	InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChi Key:	DDTPGANIPBKTNU-UHFFFAOYSA-N
SMILES:	CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)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
1 (Kd <100 nM)	DCLK1, DCLK2, TNK1
2 (equivalent to 100 nM ≤ Kd < 1µM)	GAK, MAPK7, MKNK2, TNK2
10 (confirmed non-binding)	(Click to show)AAK1, ABL1, ABL2, ACVR1, ACVR1B, ACVR2A, ACVR2B, ACVRL1, AGK, AKT1, AKT2, AKT3, ANKK1, ATR, AURKA, AURKB, AURKC, AXL, BLK, BMP2K, BMPR1A, BMPR1B, BMPR2, BMX, BRAF, BRSK1, BRSK2, BTK, BUB1B-PAK6, CAMK1, CAMK1D, CAMK1G, CAMK2B, CAMK4, CAMKK1, CASK, CDC42BPA, CDC42BPB, CDC42BPG, CDK11A, CDK11B, CDK14, CDK15, CDK16, CDK17, CDK18, CDK19, CDK2, CDK3, CDK5, CDK7, CDK8, CDK9, CDKL2, CDKL3, CDKL5, CHEK1, CHUK, CIT, CLK1, CLK2, CLK3, CLK4, COQ8A, COQ8B, CSK, CSNK1A1, CSNK1A1L, CSNK1D, CSNK1E, CSNK1G1, CSNK1G2, CSNK1G3, CSNK2A1, CSNK2A2, DAPK1, DAPK2, DAPK3, DDR1, DDR2, DGKA, DMPK, DYRK1A, DYRK1B, DYRK2, EEF2K, EGFR, EIF2AK2, EIF2AK4, EPHA1, EPHA2, EPHA3, EPHA4, EPHA5, EPHA6, EPHA7, EPHA8, EPHB1, EPHB2, EPHB3, EPHB4, ERBB2, ERBB3, ERBB4, ERN1, FES, FGFR1, FGFR2, FGFR3, FGR, FLT1, FLT3, FLT4, FPGT-TNNI3K, FYN, GRK1, GRK4, GRK7, GSK3A, GSK3B, HCK, HIPK1, HIPK2, HIPK3, HIPK4, HUNK, ICK, IGF1R, IKBKB, IKBKE, ILK, INSR, INSRR, IRAK1, IRAK3, IRAK4, ITK, JAK1, JAK2, JAK3, KDR, KIT, KSR1, LATS1, LATS2, LCK, LIMK1, LIMK2, LTK, LYN, MAK, MAP2K1, MAP2K2, MAP2K3, MAP2K4, MAP2K6, MAP3K1, MAP3K10, MAP3K11, MAP3K12, MAP3K13, MAP3K15, MAP3K19, MAP3K20, MAP3K3, MAP3K4, MAP3K5, MAP3K6, MAP3K7, MAP3K9, MAP4K1, MAP4K2, MAP4K3, MAP4K4, MAP4K5, MAPK1, MAPK10, MAPK11, MAPK12, MAPK13, MAPK14, MAPK15, MAPK3, MAPK4, MAPK6, MAPK8, MAPK9, MAPKAPK2, MAPKAPK5, MARK1, MARK2, MARK3, MARK4, MAST1, MAST2, MAST3, MATK, MELK, MERTK, MET, MINK1, MKNK1, MST1R, MUSK, MYLK2, MYLK3, MYLK4, MYO3A, MYO3B, NEK1, NEK2, NEK5, NEK6, NEK7, NEK9, NIM1K, NLK, NPR2, NTRK1, NTRK2, NTRK3, OXSR1, PAK1, PAK2, PAK3, PAK4, PAK5, PAK6, PAN3, PDGFRA, PDGFRB, PDPK1, PHKG1, PI4KA, PI4KB, PIK3C2B, PIK3C2G, PIK3CA, PIK3CB, PIM1, PIM2, PIM3, PIP4K2B, PIP5K1A, PKMYT1, PKN1, PKN2, PLK1, PLK2, PLK3, PRKAA1, PRKAA2, PRKACA, PRKACB, PRKCD, PRKCE, PRKCH, PRKCQ, PRKD2, PRKG1, PRKG2, PRKX, PRPF4B, PTK2B, RAF1, RET, RIOK1, RIOK2, RIOK3, RIPK1, RIPK2, RIPK3, ROCK1, ROCK2, RPS6KA1, RPS6KA3, RPS6KA4, RPS6KA5, RPS6KB1, SIK1, SIK1B, SIK2, SIK3, SLK, SMG1, SNRK, SRC, SRMS, SRPK1, SRPK2, SRPK3, STK10, STK11, STK16, STK17A, STK17B, STK24, STK25, STK26, STK3, STK32B, STK32C, STK35, STK36, STK38, STK38L, STK4, SYK, TAOK3, TBK1, TEC, TEK, TESK1, TGFBR1, TGFBR2, TIE1, TLK1, TLK2, TNIK, TNNI3K, TP53RK, TPTEP2-CSNK1E, TSSK1B, TXK, TYK2, TYRO3, ULK1, ULK3, WEE1, WEE2, WNK4, 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
20076	XMD8-85 KINOMEscan	KINOMEscan
20101	XMD8-85 KiNativ -- single dose experiment	KiNativ

KINOMEscan Image

Batch Information:

HMS LINCS Batch ID	Provider	Provider Batch ID
10093-101-1	Nathanael Gray (DFCI)	XMD8-85-1
10093-101-2	Nathanael Gray (DFCI)

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