Protein target profile

KP13_04325

putative glucarate transporter

Genome: KpKP13 Gene: AHE45559.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GLU0

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Length 443

Pocket druggability 0.993

Direct ligand evidence 0 88 total records

Functional annotation 0 EC 3 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.99, P2Rank 0.96). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.99. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. Review the complete evidence below

Risks to review

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: Hit
Human identity (%): 25.26 Lower values reduce human off-target concern.
Human E-value: 7.83e-17
Gut microbiome similarity: 0.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 86.84 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.993

Structure A0A0H3GLU0

Pocket Pocket 7

P2Rank 0.963

Structure A0A0H3GLU0

Pocket Pocket 1

ColabFold model

FPocket 0.924 · Pocket 1

P2Rank 0.976 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 16 / 4744 genomes with a hit

Prevalence 0.3%

Cross-references

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

Sequence

UniProt A0A0H3GLU0

Chemistry

ChEMBL CHEMBL236247 ChEMBL CHEMBL238371 ChEMBL CHEMBL1200712 ChEMBL CHEMBL3218305 ChEMBL CHEMBL3218306 ChEMBL Y0X ChEMBL CHEMBL3218302 ChEMBL CHEMBL3218303 ChEMBL DWT ChEMBL CHEMBL149394 ChEMBL CHEMBL1590868 ChEMBL CHEMBL1973733 ChEMBL CHEMBL2375078 ChEMBL CHEMBL294989 ChEMBL CHEMBL357583 ChEMBL CHEMBL359477 ChEMBL CHEMBL4280954 ChEMBL CHEMBL4632747 ChEMBL CHEMBL4633466 ChEMBL CHEMBL4634004 ChEMBL CHEMBL4634567 ChEMBL CHEMBL4637734 ChEMBL CHEMBL4638192 ChEMBL CHEMBL4639343 ChEMBL CHEMBL4640605 ChEMBL CHEMBL4642249 ChEMBL CHEMBL4642422 ChEMBL CHEMBL4643202 ChEMBL CHEMBL4643679 ChEMBL CHEMBL4645598 ChEMBL CHEMBL4647624 ChEMBL CHEMBL4649127 ChEMBL CHEMBL558872 ChEMBL CHEMBL560020 ChEMBL D2U ChEMBL GDS ChEMBL MTX

Sequence

Primary amino-acid sequence viewer.

MSRIDTLVCTDARKTKYRFVVLTMIFLVYAINYADRTNIGAVLPFIIDEFHINNFEAGAIASMFFLGYAVSQIPAGFFIAKRGTRGLVSLSIFGFSAFTWLMGTVSSVFGLKLVRLGLGLSEGPCPVGLASTINNWFPPKEKATATGVYIAATMFAPIIVPPLAVWIAVTWGWRWVFFSFAIPGIVAAIAWYLLVKSKPAESGFVSQSELAEINAGRESHDNSVRENILIAERFTWLDKIIRVKKMAPIDTAKGLFTSKNILGDCLAYFMMVSVLYGLLTWIPLYLVKERGFDVMSMGFVASMPCIGGFIGAIGGGWVSDKLLGRRRKPTMMFTAVSTVVMMLIMLNIPASTLAVCIGLFFVGFCLNIGWPAFTAYGMAVSDSKTYPIASSIINSGGNLGGFVAPMAAGFLLDKTGSFNSVFTYFGICAAIGLVVILFLDEPQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

50 records

Show feature table

Start	End	DB	Term	Name
59	80	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	19	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
175	194	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
388	412	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
440	443	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
319	329	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
58	80	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	439	CDD	cd17319	MFS_ExuT_GudP_like
170	174	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
251	443	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
251	443	InterPro	IPR036259	MFS transporter superfamily
176	195	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
87	109	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
11	439	PANTHER	PTHR11662	SOLUTE CARRIER FAMILY 17
25	379	Pfam	PF07690	Major Facilitator Superfamily
25	379	InterPro	IPR011701	Major facilitator superfamily
21	443	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
21	443	InterPro	IPR020846	Major facilitator superfamily domain
138	148	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
413	417	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
10	210	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
10	210	InterPro	IPR036259	MFS transporter superfamily
87	110	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	115	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
20	47	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
331	348	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
265	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
149	169	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
81	86	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
17	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
352	376	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
294	316	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	439	SUPERFAMILY	SSF103473	MFS general substrate transporter
12	439	InterPro	IPR036259	MFS transporter superfamily
265	287	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
347	351	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
353	375	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
417	439	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
195	264	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
48	58	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
147	169	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
116	137	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	441	PIRSF	PIRSF002808	Hexose_phosphate_transp
6	441	InterPro	IPR000849	Sugar phosphate transporter
377	387	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
299	318	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
390	412	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	298	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
418	439	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
330	346	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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.

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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 · FPocket

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

Site 1 FPocket #7

0.993

Likely same site as P2Rank 1 2.7 Å 33 shared residues 92% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #31

0.971

Likely same site as P2Rank 4 5.7 Å 7 shared residues 64% of smaller site

Unusual size

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Surrounding area

Site 3 FPocket #25

0.218

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.963

Likely same site as FPocket 7 2.7 Å 33 shared residues 92% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.216

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Surrounding area

Site 3 P2Rank #3

0.045

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Surrounding area

Site 4 P2Rank #4

0.034

Likely same site as FPocket 31 5.7 Å 7 shared residues 64% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #1

0.924

Likely same site as P2Rank 1 1.3 Å 42 shared residues 84% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #33

0.733

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.976

Likely same site as FPocket 1 1.3 Å 42 shared residues 84% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.339

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Surrounding area

Site 3 P2Rank #3

0.04

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Surrounding area

Site 4 P2Rank #4

0.025

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Surrounding area

Site 5 P2Rank #5

0.021

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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_A0A0H3GLU0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04325	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.

88 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 38 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 37 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

J0M PDB via homolog 196.2 Da · LogP -3.49 · TPSA 138.5 Open detail RCSB PDB

CHEMBL236247 ChEMBL via homolog · pchembl 8.70 (~2.0 nM) Detail ChEMBL

CHEMBL238371 ChEMBL via homolog · pchembl 8.30 (~5.0 nM) Detail ChEMBL

CHEMBL1200712 ChEMBL via homolog · pchembl 7.40 (~39.8 nM) Detail ChEMBL

CHEMBL3218305 ChEMBL via homolog · pchembl 7.10 (~79.4 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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
J0M RCSB PDB	6E9O	J7QAK3	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O`

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
CHEMBL236247 ChEMBL	O43826	8.70 ~2.0 nM	604.1 Da LogP 4.05 TPSA 144.0	1 viol.	✓ Clean	`O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](…`
CHEMBL238371 ChEMBL	O43826	8.30 ~5.0 nM	548.5 Da LogP 2.31 TPSA 223.8	2 viol.	Alert	`O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(…`
CHEMBL1200712 ChEMBL	Q7TSF2	7.40 ~39.8 nM	960.8 Da LogP -6.68 TPSA 370.7	2 viol.	Alert	`Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O…`
CHEMBL3218305 ChEMBL	O43826	7.10 ~79.4 nM	644.7 Da LogP 4.59 TPSA 198.9	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
CHEMBL3218306 ChEMBL	O43826	6.89 ~128.8 nM	660.7 Da LogP 4.29 TPSA 219.1	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
Y0X ChEMBL	Q7TSF2	6.72 ~190.5 nM	904.9 Da LogP 6.07 TPSA 377.9	4 viol.	Alert	`COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3…`
CHEMBL3218302 ChEMBL	O43826	6.68 ~208.9 nM	502.9 Da LogP 3.13 TPSA 133.5	1 viol.	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C…`
CHEMBL3218303 ChEMBL	O43826	6.48 ~331.1 nM	552.6 Da LogP 5.41 TPSA 148.8	2 viol.	✓ Clean	`COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)…`
DWT ChEMBL	O43826	6.29 ~512.9 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL149394 ChEMBL	Q9NRA2	—	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O`
CHEMBL1590868 ChEMBL	Q9NRA2	—	476.4 Da LogP 1.10 TPSA 174.1	✓ Ro5	✓ Clean	`O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)…`
CHEMBL1973733 ChEMBL	Q9NRA2	—	622.5 Da LogP 1.61 TPSA 231.7	3 viol.	Alert	`O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=…`
CHEMBL2375078 ChEMBL	Q9NRA2	—	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)…`
CHEMBL294989 ChEMBL	Q9NRA2	—	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O`
CHEMBL357583 ChEMBL	Q9NRA2	—	387.4 Da LogP 4.22 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccc…`
CHEMBL359477 ChEMBL	Q9NRA2	—	502.6 Da LogP 5.08 TPSA 114.0	2 viol.	✓ Clean	`O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…`
CHEMBL4280954 ChEMBL	Q9NRA2	—	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=…`
CHEMBL4632747 ChEMBL	Q9NRA2	—	597.7 Da LogP 4.68 TPSA 138.2	1 viol.	✓ Clean	`CN(C)c1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc…`
CHEMBL4633466 ChEMBL	Q9NRA2	—	411.5 Da LogP 3.71 TPSA 101.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc…`
CHEMBL4634004 ChEMBL	Q9NRA2	—	399.5 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
CHEMBL4634567 ChEMBL	Q9NRA2	—	383.4 Da LogP 2.93 TPSA 101.9	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…`
CHEMBL4637734 ChEMBL	Q9NRA2	—	561.6 Da LogP 3.70 TPSA 138.2	1 viol.	✓ Clean	`O=C(Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)N[C@@H](CC…`
CHEMBL4638192 ChEMBL	Q9NRA2	—	463.6 Da LogP 4.92 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C…`
CHEMBL4639343 ChEMBL	Q9NRA2	—	482.5 Da LogP 2.71 TPSA 155.2	✓ Ro5	✓ Clean	`O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@@H](CCCCNC(=O)OC…`
CHEMBL4640605 ChEMBL	Q9NRA2	—	537.6 Da LogP 3.85 TPSA 138.2	1 viol.	✓ Clean	`CCN(CC)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3cccc…`
CHEMBL4642249 ChEMBL	Q9NRA2	—	552.0 Da LogP 5.38 TPSA 126.1	2 viol.	✓ Clean	`O=C(N[C@@H](CSCc1cc(=O)oc2cc(O)c(Cl)cc12)C(=O)O…`
CHEMBL4642422 ChEMBL	Q9NRA2	—	498.5 Da LogP 3.27 TPSA 164.4	✓ Ro5	✓ Clean	`O=C(NCCCC[C@H](NC(=O)OCc1cc(=O)oc2cc(O)ccc12)C(…`
CHEMBL4643202 ChEMBL	Q9NRA2	—	531.6 Da LogP 5.03 TPSA 115.1	2 viol.	✓ Clean	`COc1ccc2c(CSC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43…`
CHEMBL4643679 ChEMBL	Q9NRA2	—	411.5 Da LogP 4.57 TPSA 84.9	✓ Ro5	✓ Clean	`C[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O…`
CHEMBL4645598 ChEMBL	Q9NRA2	—	343.4 Da LogP 2.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21`
CHEMBL4647624 ChEMBL	Q9NRA2	—	509.6 Da LogP 3.07 TPSA 138.2	1 viol.	✓ Clean	`CN(C)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3…`
CHEMBL4649127 ChEMBL	Q9NRA2	—	516.6 Da LogP 5.25 TPSA 114.0	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NCc1ccc(C[C@@H](NC(=O)OCC2c3ccccc…`
CHEMBL558872 ChEMBL	Q9NRA2	—	459.5 Da LogP 5.40 TPSA 84.9	1 viol.	✓ Clean	`CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3cccc…`
CHEMBL560020 ChEMBL	Q9NRA2	—	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
D2U ChEMBL	Q9NRA2	—	573.7 Da LogP 5.95 TPSA 102.5	2 viol.	✓ Clean	`Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)…`
GDS ChEMBL	Q9NRA2	—	612.6 Da LogP -3.88 TPSA 317.6	3 viol.	✓ Clean	`C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)…`
MTX ChEMBL	Q9NRA2	—	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`

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
ZINC12359995 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC135068560 ZINC	1.000	383.4 Da LogP 2.93 TPSA 101.9	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
ZINC15206143 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@]…`
ZINC15206146 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](…`
ZINC15206149 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC1529323 ZINC	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1532591 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](…`
ZINC1576222 ZINC	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…`
ZINC1576223 ZINC	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
ZINC1576224 ZINC	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)…`
ZINC1576225 ZINC	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…`
ZINC1576231 ZINC	1.000	399.5 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…`
ZINC16124957 ZINC	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OC…`
ZINC2384758 ZINC	1.000	399.5 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
ZINC2384759 ZINC	1.000	411.5 Da LogP 3.71 TPSA 101.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc…`
ZINC2539223 ZINC	1.000	463.6 Da LogP 4.92 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C…`
ZINC2555079 ZINC	1.000	411.5 Da LogP 3.71 TPSA 101.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2cccc…`
ZINC2560719 ZINC	1.000	463.6 Da LogP 4.92 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)…`
ZINC25725324 ZINC	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)…`
ZINC2572681 ZINC	1.000	383.4 Da LogP 2.93 TPSA 101.9	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…`
ZINC2586055 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[…`
ZINC31841011 ZINC	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)O…`
ZINC36533562 ZINC	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)O…`
ZINC3793840 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1…`
ZINC3860554 ZINC	1.000	476.4 Da LogP 1.10 TPSA 174.1	✓ Ro5	✓ Clean	`O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)…`
ZINC3870085 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O…`
ZINC3870086 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC4081651 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[…`
ZINC4293691 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]…`
ZINC43509538 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[…`
ZINC4389106 ZINC	1.000	387.4 Da LogP 4.22 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2cccc…`
ZINC44790306 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC5227885 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC5811077 ZINC	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)…`
ZINC6920406 ZINC	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC71789682 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC71789683 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC71789800 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](…`
ZINC71789801 ZINC	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC74921885 ZINC	1.000	343.4 Da LogP 2.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21`
ZINC74921886 ZINC	1.000	343.4 Da LogP 2.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21`
ZINC11592819 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC11592820 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…`
ZINC11592821 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…`
ZINC1531007 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…`
ZINC34049524 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…`
ZINC34370883 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…`
ZINC4403706 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403709 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521296 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`

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.