Protein profile

KP13_00571

Met repressor

Genome: KpKP13

Gene: AHE47046.1 metJ Structure source: AlphaFold + ColabFold UniProt A0A0H3GGZ2

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Amino acids 105

Annotations 7

Features 11

PDB binders 0

Druggability 0.264

Overview

Basic information about this protein and its source genome.

Accession: KP13_00571
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE47046.1 metJ
Status: annotated
Amino acids: 105
Structure source: AlphaFold + ColabFold

GO:0006555 The chemical reactions and pathways involving L-methionine (2-amino-4-(methylthio)butanoic acid), a sulfur-containing, essential amino acid found in peptide linkage in proteins. GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0009086 OBSOLETE. The chemical reactions and pathways resulting in the de novo formation of L-methionine (2-amino-4-(methylthio)butanoic acid), a sulfur-containing, essential amino acid found in peptide linkage in proteins.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 96.19
DEG E-value: 5.9199999999999996e-74
Localization: Cytoplasmic
ColabFold pLDDT: 95.11

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.264

Structure A0A0H3GGZ2

Pocket Pocket 7

P2Rank 0.035

Structure A0A0H3GGZ2

Pocket Pocket 1

ColabFold model

FPocket 0.366 · Pocket 5

P2Rank 0.027 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 147 / 4744 genomes with a hit

Normalized 0.031

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Gene Ontology (GO)

GO:0006555 The chemical reactions and pathways involving L-methionine (2-amino-4-(methylthio)butanoic acid), a sulfur-containing, essential amino acid found in peptide linkage in proteins.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0009086 OBSOLETE. The chemical reactions and pathways resulting in the de novo formation of L-methionine (2-amino-4-(methylthio)butanoic acid), a sulfur-containing, essential amino acid found in peptide linkage in proteins.
GO:0045892 Any process that stops, prevents, or reduces the frequency, rate or extent of cellular DNA-templated transcription.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
3	99	Pfam	PF01340	Met Apo-repressor, MetJ
3	99	InterPro	IPR002084	Methionine repressor MetJ
2	105	FunFam	G3DSA:1.10.140.10:FF:000001	Met repressor
2	104	CDD	cd00490	Met_repressor_MetJ
2	104	InterPro	IPR002084	Methionine repressor MetJ
2	105	SUPERFAMILY	SSF47598	Ribbon-helix-helix
2	105	InterPro	IPR010985	Ribbon-helix-helix
2	105	Gene3D	G3DSA:1.10.140.10	-
2	105	InterPro	IPR023453	Methionine repressor MetJ domain superfamily
1	105	Hamap	MF_00744	Met repressor [metJ].
1	105	InterPro	IPR002084	Methionine repressor MetJ

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GGZ2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00571	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
7				0.264

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				1.72	0.03

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
5				0.366

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				1.54	0.023

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

72 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

No PDB ligands found through similar proteins.

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1088977	C3SIU2	8.40	398.4 Da LogP -3.26 TPSA 185.5	1 viol.	✓ Clean	`C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3…`
CHEMBL1939716	C3SIU2	8.00	1260.9 Da LogP -8.77 TPSA 386.2	3 viol.	✓ Clean	`C[N+](C)(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](…`
CHEMBL1939715	C3SIU2	7.82	1260.9 Da LogP -8.77 TPSA 386.2	3 viol.	✓ Clean	`C[N+](C)(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N…`
CHEMBL1939714	C3SIU2	7.44	612.5 Da LogP -3.86 TPSA 174.4	1 viol.	✓ Clean	`C[N+](C)(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@@…`
CHEMBL1939711	C3SIU2	7.43	863.0 Da LogP -3.70 TPSA 355.3	3 viol.	✓ Clean	`CN(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CCN(…`
CHEMBL1939710	C3SIU2	7.41	939.1 Da LogP -2.03 TPSA 355.3	3 viol.	✓ Clean	`CN(CC[C@H](N)C(=O)NCc1ccccc1-c1ccccc1CNC(=O)[C@…`
CHEMBL1939726	C3SIU2	7.38	1262.0 Da LogP -6.73 TPSA 336.8	3 viol.	✓ Clean	`C[N+](C)(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=O)C…`
CHEMBL1939723	C3SIU2	7.33	812.9 Da LogP -1.71 TPSA 303.3	3 viol.	✓ Clean	`CN(CCCC(=O)NCCCCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n…`
CHEMBL1939725	C3SIU2	7.30	1234.0 Da LogP -7.51 TPSA 336.8	3 viol.	✓ Clean	`C[N+](C)(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCC…`
CHEMBL1939728	C3SIU2	7.29	1096.8 Da LogP -7.42 TPSA 296.8	3 viol.	✓ Clean	`C[N+](C)(CCCC(=O)NCCCCCCNC(=O)CCC[N+](C)(C)C[C@…`
CHEMBL1939712	C3SIU2	7.21	863.0 Da LogP -3.70 TPSA 355.3	3 viol.	✓ Clean	`CN(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CCN(C…`
CHEMBL1939709	C3SIU2	7.12	939.1 Da LogP -2.03 TPSA 355.3	3 viol.	✓ Clean	`CN(CC[C@H](N)C(=O)NCc1cccc(-c2cccc(CNC(=O)[C@@H…`
CHEMBL1939719	C3SIU2	7.12	978.1 Da LogP -1.03 TPSA 343.2	3 viol.	✓ Clean	`CN(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=O)CCCN(C)…`
CHEMBL1939727	C3SIU2	6.97	1054.7 Da LogP -8.59 TPSA 296.8	3 viol.	✓ Clean	`C[N+](C)(CCCC(=O)NCCCNC(=O)CCC[N+](C)(C)C[C@H]1…`
CHEMBL1939708	C3SIU2	6.96	834.9 Da LogP -5.39 TPSA 355.3	3 viol.	✓ Clean	`CN(CC[C@H](N)C(=O)NCC#CC#CCNC(=O)[C@@H](N)CCN(C…`
CHEMBL1939718	C3SIU2	6.96	950.1 Da LogP -1.81 TPSA 343.2	3 viol.	✓ Clean	`CN(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCCN(C)C[…`
CHEMBL1939713	C3SIU2	6.92	470.5 Da LogP -1.01 TPSA 177.7	1 viol.	✓ Clean	`CN(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@@H](n2c…`
CHEMBL1939724	C3SIU2	6.82	549.4 Da LogP -3.59 TPSA 148.4	1 viol.	✓ Clean	`CCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)…`
CHEMBL1939722	C3SIU2	6.66	784.9 Da LogP -2.49 TPSA 303.3	3 viol.	✓ Clean	`CN(CCCC(=O)NCCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2c…`
CHEMBL1939721	C3SIU2	6.50	770.9 Da LogP -2.88 TPSA 303.3	3 viol.	✓ Clean	`CN(CCCC(=O)NCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cn…`
CHEMBL1939720	C3SIU2	6.16	756.8 Da LogP -3.27 TPSA 303.3	3 viol.	✓ Clean	`CN(CCCC(=O)NCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc…`
CHEMBL1939717	C3SIU2	6.00	407.5 Da LogP -0.73 TPSA 151.7	✓ Ro5	✓ Clean	`CCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC12371977	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c…`
ZINC12371978	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(…`
ZINC13522357	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@@+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3…`
ZINC13522362	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c…`
ZINC139339614	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c…`
ZINC254297245	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(…`
ZINC254297254	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(…`
ZINC254297257	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(…`
ZINC33821030	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c…`
ZINC33821031	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(…`
ZINC4214738	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c…`
ZINC4228231	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(…`
ZINC71755544	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c…`
ZINC71755557	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@@+](CC[C@@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3…`
ZINC95644663	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c…`
ZINC95644664	0.862	399.5 Da LogP -1.92 TPSA 182.6	✓ Ro5	✓ Clean	`C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(…`
ZINC584905214	0.658	452.5 Da LogP -1.92 TPSA 189.1	1 viol.	✓ Clean	`CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc…`
ZINC104144869	0.600	392.5 Da LogP 0.50 TPSA 148.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC104144874	0.600	392.5 Da LogP 0.50 TPSA 148.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC13650200	0.600	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC205994753	0.600	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC205994774	0.600	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC27723577	0.600	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC36176920	0.600	392.5 Da LogP 0.50 TPSA 148.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC36176926	0.600	392.5 Da LogP 0.50 TPSA 148.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC38192471	0.600	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@@H](N…`
ZINC38192472	0.600	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](…`
ZINC4217451	0.600	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N…`
ZINC100005972	0.597	400.5 Da LogP -1.54 TPSA 182.6	1 viol.	✓ Clean	`C[S@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c…`
ZINC5159463	0.597	313.3 Da LogP -1.59 TPSA 136.4	✓ Ro5	✓ Clean	`C[S@@](=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]…`
ZINC5159470	0.597	313.3 Da LogP -1.59 TPSA 136.4	✓ Ro5	✓ Clean	`C[S@](=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](…`
ZINC13522400	0.591	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@](=O)CC[C@H](N)…`
ZINC13522403	0.591	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@@](=O)CC[C@H](N…`
ZINC100349915	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
ZINC105279440	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O`
ZINC12501834	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@…`
ZINC1318753	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]…`
ZINC25963247	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]…`
ZINC3869319	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H…`
ZINC4228245	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
ZINC5929300	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]…`
ZINC895091	0.590	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H…`
ZINC13547650	0.587	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971	0.587	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975	0.587	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980	0.587	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984	0.587	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC5139067	0.586	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O`
ZINC13522407	0.585	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC256828118	0.585	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.