Details of the Probe

General Information of Probe

Probe ID	LDPC0049
Probe Name	MCL-4
Probe Type	ABPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 3	Molecular Weight (mw)	671.945
	Lipid-water partition coefficient (xlogp)	6.6494
	Rotatable Bond Count (rotbonds)	18
	Hydrogen Bond Donor Count (hbonddonor)	3
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C37H57N3O6S Canonical SMILES [H]C12CSC(CCCCC(=O)NCCCCCCCCCCCC(=O)OC3(C)CCC4=C(C)CCC5C(=C)C(=O)OC5C43[H])C1([H])NC(=O)N2 InChI InChI=1S/C37H57N3O6S/c1-24-18-19-27-25(2)35(43)45-34(27)32-26(24)20-21-37(32,3)46-31(42)17-11-9-7-5-4-6-8-10-14-22-38-30(41)16-13-12-15-29-33-28(23-47-29)39-36(44)40-33/h27-29,32-34H,2,4-23H2,1,3H3,(H,38,41)(H2,39,40,44)/t27-,28+,29+,32-,33+,34-,37+/m0/s1 InChIKey ZHFZUPBUXAJHKF-VKRATHNCSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

10 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
ATP-dependent RNA helicase DDX55 (DDX55)	LDTP09258	5.50	LDD0049
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1 (PAPSS1)	LDTP00717	7.60	LDD0049
DNA ligase 3 (LIG3)	LDTP04334	1.60	LDD0049
L-xylulose reductase (DCXR)	LDTP08082	1.80	LDD0049
Probable ATP-dependent RNA helicase DDX27 (DDX27)	LDTP10358	3.20	LDD0049
Ras-related protein Rab-14 (RAB14)	LDTP04901	1.60	LDD0049
Ras-related protein Rab-2A (RAB2A)	LDTP04892	7.00	LDD0049
Ras-related protein Rap-1b (RAP1B)	LDTP04910	1.70	LDD0049
Thioredoxin domain-containing protein 12 (TXNDC12)	LDTP01707	1.50	LDD0049
Ubiquitin carboxyl-terminal hydrolase 48 (USP48)	LDTP08254	2.20	LDD0049
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⏷ Show the Full List of 10 Enzyme

1 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Annexin A1 (ANXA1)	LDTP02010	2.30	LDD0049
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11 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Actin-related protein 2/3 complex subunit 3 (ARPC3)	LDTP00552	7.40	LDD0049
BAG family molecular chaperone regulator 2 (BAG2)	LDTP01683	1.90	LDD0049
CCHC-type zinc finger nucleic acid binding protein (CNBP)	LDTP04995	1.50	LDD0049
Guanine nucleotide-binding protein subunit alpha-15 (GNA15)	LDTP03555	4.20	LDD0049
Histone-binding protein RBBP7 (RBBP7)	LDTP06562	3.20	LDD0049
Leupaxin (LPXN)	LDTP01036	2.50	LDD0049
Mediator of DNA damage checkpoint protein 1 (MDC1)	LDTP06176	1.50	LDD0049
Peflin (PEF1)	LDTP13167	1.50	LDD0049
Rap1 GTPase-GDP dissociation stimulator 1 (RAP1GDS1)	LDTP04504	1.50	LDD0049
Small ribosomal subunit protein eS28 (RPS28)	LDTP05015	1.60	LDD0049
U2 small nuclear ribonucleoprotein A' (SNRPA1)	LDTP02365	2.20	LDD0049
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⏷ Show the Full List of 11 Other

Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0006	Micheliolide	10 uM		Human normal cell lysate (M9-ENL1)	[1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs (Probe+Competitor)

Experiment 1 Reporting the Labelling Profiles of This Probe

REF [1]

Probe concentration

10 uM

Quantitative Method

LFQ

Competitor Name

Micheliolide

Competitor Concentration

10 uM

In Vitro Experiment Model

Model Type

Cell lysate

Derived Tissue

Peripheral blood

Disease Model

Normal

Model Name

Human normal cell lysate (M9-ENL1)

Interaction Atlas ID

LDD0049

References

1	Comprehensive Structure-Activity Profiling of Micheliolide and its Targeted Proteome in Leukemia Cells via Probe-Guided Late-Stage C-H Functionalization. ACS Cent Sci. 2021 May 26;7(5):841-857. doi: 10.1021/acscentsci.0c01624. Epub 2021 Apr 28. Mass spectrometry data entry: PXD024455