KpKP13 Protein target profile

Met repressor

Accession: KP13_00571

Gene: AHE47046.1 metJ 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GGZ2

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Length 105

Pocket druggability (P2Rank · AlphaFold DB model) 0.035

Direct ligand evidence 0 72 total records

Functional annotation 0 EC 7 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Risks to review

Microbiome similarity 147 of 4744 screened genomes (3.1%) have a significant similarity hit. Weak predicted binding pocket FPocket selected-pocket score 0.26. Weak second pocket-predictor signal P2Rank predicted binding-site probability 0.04.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 3.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 96.19 Higher values support similarity to known essential genes.
DEG E-value: 5.9199999999999996e-74 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 95.11 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.035

Structure A0A0H3GGZ2

Pocket Pocket 1

Druggability (FPocket) 0.264

Structure A0A0H3GGZ2

Pocket Pocket 7

ColabFold model

P2Rank 0.027 · Pocket 1

FPocket 0.366 · Pocket 5

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 147 / 4744 genomes with a hit

Prevalence 3.1%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GGZ2

Chemistry

ChEMBL CHEMBL1088977 ChEMBL CHEMBL1939716 ChEMBL CHEMBL1939715 ChEMBL CHEMBL1939714 ChEMBL CHEMBL1939711 ChEMBL CHEMBL1939710 ChEMBL CHEMBL1939726 ChEMBL CHEMBL1939723 ChEMBL CHEMBL1939725 ChEMBL CHEMBL1939728 ChEMBL CHEMBL1939712 ChEMBL CHEMBL1939709 ChEMBL CHEMBL1939719 ChEMBL CHEMBL1939727 ChEMBL CHEMBL1939708 ChEMBL CHEMBL1939718 ChEMBL CHEMBL1939713 ChEMBL CHEMBL1939724 ChEMBL CHEMBL1939722 ChEMBL CHEMBL1939721 ChEMBL CHEMBL1939720 ChEMBL CHEMBL1939717

Sequence

Primary amino-acid sequence viewer.

MAEWSGEYISPYAEHGKKSEQVKKITVSIPLKVLKILTDERTRRQVNNLRHATNSELLCEAFLHAFTGQPLPNDEDLRKERSDEIPEAAKAIMRELGIDPDTWEY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Subcellular localization

Localization: Cytoplasmic

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 domains and features

Domain and signature matches imported 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; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

Download VMD script Full viewer

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.035

Show in viewer

Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #7

0.264

Show in viewer

Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

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

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

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 22 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 22 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CHEMBL1088977 ChEMBL via homolog pchembl 8.40 (~4.0 nM) 398.4 Da · LogP -3.26 · TPSA 185.5 Open detail ChEMBL

CHEMBL1939716 ChEMBL via homolog · pchembl 8.00 (~10.0 nM) Detail ChEMBL

CHEMBL1939715 ChEMBL via homolog · pchembl 7.82 (~15.1 nM) Detail ChEMBL

CHEMBL1939714 ChEMBL via homolog · pchembl 7.44 (~36.3 nM) Detail ChEMBL

CHEMBL1939711 ChEMBL via homolog · pchembl 7.43 (~37.2 nM) Detail ChEMBL

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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 ChEMBL	C3SIU2	8.40 ~4.0 nM	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 ChEMBL	C3SIU2	8.00 ~10.0 nM	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 ChEMBL	C3SIU2	7.82 ~15.1 nM	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 ChEMBL	C3SIU2	7.44 ~36.3 nM	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 ChEMBL	C3SIU2	7.43 ~37.2 nM	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 ChEMBL	C3SIU2	7.41 ~38.9 nM	939.1 Da LogP -2.03 TPSA 355.3	3 viol.	✓ Clean	`CN(CC[C@H](N)C(=O)NCc1ccccc1-c1ccccc1CNC(=O)[C@…`
CHEMBL1939726 ChEMBL	C3SIU2	7.38 ~41.7 nM	1262.0 Da LogP -6.73 TPSA 336.8	3 viol.	✓ Clean	`C[N+](C)(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=O)C…`
CHEMBL1939723 ChEMBL	C3SIU2	7.33 ~46.8 nM	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 ChEMBL	C3SIU2	7.30 ~50.1 nM	1234.0 Da LogP -7.51 TPSA 336.8	3 viol.	✓ Clean	`C[N+](C)(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCC…`
CHEMBL1939728 ChEMBL	C3SIU2	7.29 ~51.3 nM	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 ChEMBL	C3SIU2	7.21 ~61.7 nM	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 ChEMBL	C3SIU2	7.12 ~75.9 nM	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 ChEMBL	C3SIU2	7.12 ~75.9 nM	978.1 Da LogP -1.03 TPSA 343.2	3 viol.	✓ Clean	`CN(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=O)CCCN(C)…`
CHEMBL1939727 ChEMBL	C3SIU2	6.97 ~107.2 nM	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 ChEMBL	C3SIU2	6.96 ~109.6 nM	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 ChEMBL	C3SIU2	6.96 ~109.6 nM	950.1 Da LogP -1.81 TPSA 343.2	3 viol.	✓ Clean	`CN(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCCN(C)C[…`
CHEMBL1939713 ChEMBL	C3SIU2	6.92 ~120.2 nM	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 ChEMBL	C3SIU2	6.82 ~151.4 nM	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 ChEMBL	C3SIU2	6.66 ~218.8 nM	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 ChEMBL	C3SIU2	6.50 ~316.2 nM	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 ChEMBL	C3SIU2	6.16 ~691.8 nM	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 ChEMBL	C3SIU2	6.00 ~1.0 µM	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	0.600	392.5 Da LogP 0.50 TPSA 148.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC104144874 ZINC	0.600	392.5 Da LogP 0.50 TPSA 148.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC13650200 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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.