Details of the Probe

General Information of Probe

Probe ID	LDPC0175
Probe Name	7-N3
Synonyms	SCHEMBL24564493
Probe Type	ABPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	433.6
	Lipid-water partition coefficient (xlogp)	7
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C25H40FN3O2 IUPAC Name (5R)-5-[(5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluorohexan-2-one Canonical SMILES CC(CCC(=O)CF)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)N=[N+]=[N-])C)O)C InChI InChI=1S/C25H40FN3O2/c1-15(4-5-18(30)14-26)19-6-7-20-23-21(9-11-25(19,20)3)24(2)10-8-17(28-29-27)12-16(24)13-22(23)31/h15-17,19-23,31H,4-14H2,1-3H3/t15-,16+,17?,19-,20+,21+,22-,23+,24+,25-/m1/s1 InChIKey QCWQIZXWZUVWAM-GOIGBCGRSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Actin, cytoplasmic 1 (ACTB)	LDTP04876	1.18	LDD0281
Alpha-enolase (ENO1)	LDTP02159	0.75	LDD0281
Elongation factor 2 (EEF2)	LDTP02672	0.75	LDD0281
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3 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Arginine/serine-rich coiled-coil protein 2 (RSRC2)	LDTP07954	0.84	LDD0281
Keratin, type II cytoskeletal 2 epidermal (KRT2)	LDTP03792	1.59	LDD0281
Serine/arginine repetitive matrix protein 2 (SRRM2)	LDTP13746	1.22	LDD0281
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Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs DMSO

Experiment 1 Reporting the Labelling Profiles of This Probe

REF [1]

Probe concentration

10 uM

Quantitative Method

LFQ

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Colon

Disease Model

Cecum adenocarcinoma [ICD-11:2B90]

Model Name

Human cecum adenocarcinoma cells (NCI-H716)

Interaction Atlas ID

LDD0281

References

1	A Gut-Restricted Lithocholic Acid Analog as an Inhibitor of Gut Bacterial Bile Salt Hydrolases. ACS Chem Biol. 2021 Aug 20;16(8):1401-1412. doi: 10.1021/acschembio.1c00192. Epub 2021 Jul 19.