Details of the Probe

General Information of Probe

Probe ID	LDPC0183
Probe Name	IBr-1b
Probe Type	ABPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	521.625
	Lipid-water partition coefficient (xlogp)	4.2004
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C30H31N7O2 Canonical SMILES C#CCCNC(=O)C(=C)CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 InChI InChI=1S/C30H31N7O2/c1-3-4-16-32-30(38)21(2)18-36-17-8-9-23(19-36)37-29-26(28(31)33-20-34-29)27(35-37)22-12-14-25(15-13-22)39-24-10-6-5-7-11-24/h1,5-7,10-15,20,23H,2,4,8-9,16-19H2,(H,32,38)(H2,31,33,34)/t23-/m1/s1 InChIKey WISBBVCQCPSREJ-HSZRJFAPSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Adenosine kinase (ADK)	LDTP04689	20.00	LDD0306
Cytochrome b5 type B (CYB5B)	LDTP00697	15.09	LDD0306
Triosephosphate isomerase (TPI1)	LDTP04851	6.78	LDD0306
Tyrosine-protein kinase Blk (BLK)	LDTP04414	20.00	LDD0306
Tyrosine-protein kinase BTK (BTK)	LDTP05478	C481(20.00)	LDD0306
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2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20)	LDTP00865	20.00	LDD0306
Voltage-dependent anion-selective channel protein 2 (VDAC2)	LDTP04071	6.94	LDD0306
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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

100 nM

Quantitative Method

LFQ

In Vitro Experiment Model

Model Type

Cell lysate

Derived Tissue

Peripheral blood

Disease Model

Osteosarcoma [ICD-11:2B51]

Model Name

Human osteosarcoma cell lysate (MINO)

Interaction Atlas ID

LDD0306

References

1	Site-Specific Labeling of Endogenous Proteins Using CoLDR Chemistry. J Am Chem Soc. 2021 Dec 8;143(48):20095-20108. doi: 10.1021/jacs.1c06167. Epub 2021 Nov 24.