Protein target profile

KP13_03720

putative oxidoreductase

Genome: KpKP13 Gene: AHE46561.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GR23

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Length 239

Pocket druggability 0.97

Direct ligand evidence 0 96 total records

Functional annotation 0 EC 2 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 0.97, P2Rank 0.97). 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 0.97. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.97. 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 (%): 34.524 Lower values reduce human off-target concern.
Human E-value: 6.05e-06
Gut microbiome similarity: 0.7% 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: Cytoplasmic

Structure confidence

ColabFold pLDDT: 95.62 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 0.97

Structure A0A0H3GR23

Pocket Pocket 6

P2Rank 0.973

Structure A0A0H3GR23

Pocket Pocket 1

ColabFold model

FPocket 0.958 · Pocket 8

P2Rank 0.977 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 35 / 4744 genomes with a hit

Prevalence 0.7%

Cross-references

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

Sequence

UniProt A0A0H3GR23

Chemistry

ChEMBL CHEMBL4459887 ChEMBL CHEMBL4574253 ChEMBL CHEMBL4464314 ChEMBL CHEMBL4546082 ChEMBL CHEMBL4529443 ChEMBL CHEMBL4538007 ChEMBL CHEMBL4457145 ChEMBL CHEMBL4552641 ChEMBL CHEMBL4450585 ChEMBL CHEMBL4459275 ChEMBL CHEMBL4462505 ChEMBL CHEMBL3629587 ChEMBL CHEMBL4518587 ChEMBL CHEMBL4285743 ChEMBL CHEMBL4447938 ChEMBL CHEMBL4441152 ChEMBL CHEMBL4466918 ChEMBL CHEMBL4441357 ChEMBL CHEMBL4582194 ChEMBL CHEMBL4513439 ChEMBL CHEMBL4287575 ChEMBL CHEMBL4292910 ChEMBL CHEMBL4453509 ChEMBL CHEMBL4441313 ChEMBL CHEMBL4471724 ChEMBL CHEMBL4470668 ChEMBL CHEMBL3289873 ChEMBL CHEMBL3629591 ChEMBL CHEMBL4286251 ChEMBL CHEMBL4443361 ChEMBL CHEMBL4584616 ChEMBL CHEMBL4584367 ChEMBL CHEMBL4461477 ChEMBL CHEMBL4283851 ChEMBL CHEMBL3629592 ChEMBL CHEMBL4519897 ChEMBL CHEMBL2041362 ChEMBL CHEMBL2041367 ChEMBL CHEMBL2041373 ChEMBL CHEMBL2041379

Sequence

Primary amino-acid sequence viewer.

MMTVLITGASSGIGAGLAKSFAADGHLVIACGRDASRLAALQQLSPNISVRLFDMTDRDACRQALTGCFADLIILCAGTCEYLDHGQVDAALVERVMATNFLGPVNCLAALQTQLEAGDRVVLVSSMAHWLPFPRAEAYGASKAALSWFANSLRLDWESKGVAVTVVSPGFVDTPLTRKNDFAMPGRVSVDRAVAAIRHGLAKGKNHIAFPTGFSLALRLLASLPSGIQRLLLRRMVRS

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
126	154	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
126	154	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
18	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
3	236	PANTHER	PTHR44196	DEHYDROGENASE/REDUCTASE SDR FAMILY MEMBER 7B
23	239	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
3	180	Pfam	PF00106	short chain dehydrogenase
3	180	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
2	237	Gene3D	G3DSA:3.40.50.720	-
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
4	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
3	20	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
3	20	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
113	129	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
113	129	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
160	177	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
160	177	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
139	158	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
139	158	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
3	236	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
3	236	InterPro	IPR036291	NAD(P)-binding domain superfamily

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 #6

0.97

Likely same site as P2Rank 1 8.0 Å 23 shared residues 88% of smaller site

Unusual size

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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

0.973

Likely same site as FPocket 6 8.0 Å 23 shared residues 88% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.132

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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

0.977

Likely same site as FPocket 8 7.7 Å 22 shared residues 92% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.192

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Surrounding area

Site 3 P2Rank #3

0.011

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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_A0A0H3GR23	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03720	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.

96 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 46 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 40 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

8X3 PDB via homolog 126.1 Da · LogP -1.13 · TPSA 74.6 Open detail RCSB PDB

A6O PDB via homolog Detail RCSB PDB

AAE PDB via homolog Detail RCSB PDB

PG0 PDB via homolog Detail RCSB PDB

QT8 PDB via homolog Detail RCSB PDB

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
8X3 RCSB PDB	6IXJ	D3U1D9	126.1 Da LogP -1.13 TPSA 74.6	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)O`
A6O RCSB PDB	6IHH	C0IR58	314.4 Da LogP 3.93 TPSA 46.5	✓ Ro5	✓ Clean	`CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCc3c2ccc(c3)OC`
AAE RCSB PDB	6ZZQ	A0A1E3M3N6	102.1 Da LogP 0.05 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CC(=O)O`
PG0 RCSB PDB	5Z2L	P39333	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
QT8 RCSB PDB	6ZZS	A0A1E3M3N6	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CCC(=O)CC(=O)O`
TAM RCSB PDB	4BMN	C0IR58	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
CHEMBL4459887 ChEMBL	P51658	8.57 ~2.7 nM	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4574253 ChEMBL	P51658	8.57 ~2.7 nM	470.0 Da LogP 5.81 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cc…`
CHEMBL4464314 ChEMBL	P51658	8.25 ~5.6 nM	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)…`
CHEMBL4546082 ChEMBL	P51658	8.21 ~6.2 nM	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)s1)…`
CHEMBL4529443 ChEMBL	P51658	8.10 ~7.9 nM	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F…`
CHEMBL4538007 ChEMBL	P51658	8.05 ~8.9 nM	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4457145 ChEMBL	P51658	8.00 ~10.0 nM	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL4552641 ChEMBL	P51658	7.94 ~11.5 nM	557.5 Da LogP 6.59 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL4450585 ChEMBL	P51658	7.85 ~14.1 nM	652.4 Da LogP 7.23 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F…`
CHEMBL4459275 ChEMBL	P51658	7.82 ~15.1 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c…`
CHEMBL4462505 ChEMBL	P51658	7.82 ~15.1 nM	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)s1)c…`
CHEMBL3629587 ChEMBL	P51658	7.70 ~20.0 nM	539.5 Da LogP 6.45 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL4518587 ChEMBL	P51658	7.66 ~21.9 nM	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1c…`
CHEMBL4285743 ChEMBL	P51658	7.61 ~24.5 nM	573.5 Da LogP 6.47 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c…`
CHEMBL4447938 ChEMBL	P51658	7.60 ~25.1 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(…`
CHEMBL4441152 ChEMBL	P51658	7.56 ~27.5 nM	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c…`
CHEMBL4466918 ChEMBL	P51658	7.55 ~28.2 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)…`
CHEMBL4441357 ChEMBL	P51658	7.52 ~30.2 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)c4cc(F)c(F…`
CHEMBL4582194 ChEMBL	P51658	7.52 ~30.2 nM	471.5 Da LogP 5.43 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4513439 ChEMBL	P51658	7.50 ~31.6 nM	543.5 Da LogP 5.99 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)…`
CHEMBL4287575 ChEMBL	P51658	7.47 ~33.9 nM	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4292910 ChEMBL	P51658	7.47 ~33.9 nM	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4453509 ChEMBL	P51658	7.36 ~43.7 nM	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)…`
CHEMBL4441313 ChEMBL	P51658	7.34 ~45.7 nM	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1…`
CHEMBL4471724 ChEMBL	P51658	7.33 ~46.8 nM	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)nc3)c2)s1)…`
CHEMBL4470668 ChEMBL	P51658	7.30 ~50.1 nM	550.5 Da LogP 5.72 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL3289873 ChEMBL	P51658	7.27 ~53.7 nM	385.5 Da LogP 4.85 TPSA 49.8	✓ Ro5	✓ Clean	`COc1cccc(-c2cc(C)c(C(=O)N(C)Cc3cccc(O)c3)s2)c1F`
CHEMBL3629591 ChEMBL	P51658	7.26 ~55.0 nM	449.5 Da LogP 4.84 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(…`
CHEMBL4286251 ChEMBL	P51658	7.24 ~57.5 nM	378.4 Da LogP 5.09 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O`
CHEMBL4443361 ChEMBL	P51658	7.24 ~57.5 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C(=O)c3cc(F)c…`
CHEMBL4584616 ChEMBL	P51658	7.22 ~60.3 nM	560.9 Da LogP 5.90 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)nc3)c(F)cc2F…`
CHEMBL4584367 ChEMBL	P51658	7.10 ~79.4 nM	429.4 Da LogP 3.35 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F…`
CHEMBL4461477 ChEMBL	P51658	7.09 ~81.3 nM	453.5 Da LogP 5.29 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cc…`
CHEMBL4283851 ChEMBL	P51658	7.05 ~89.1 nM	433.2 Da LogP 6.08 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c…`
CHEMBL3629592 ChEMBL	P51658	6.89 ~128.8 nM	463.5 Da LogP 4.87 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=…`
CHEMBL4519897 ChEMBL	P51658	6.52 ~302.0 nM	470.0 Da LogP 5.81 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(Cl)c(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3c…`
CHEMBL2041362 ChEMBL	P51658	—	467.5 Da LogP 6.39 TPSA 86.6	1 viol.	✓ Clean	`O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc2…`
CHEMBL2041367 ChEMBL	P51658	—	492.6 Da LogP 6.26 TPSA 110.4	1 viol.	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cc…`
CHEMBL2041373 ChEMBL	P51658	—	483.5 Da LogP 6.09 TPSA 106.9	1 viol.	✓ Clean	`O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc2…`
CHEMBL2041379 ChEMBL	P51658	—	473.5 Da LogP 5.89 TPSA 86.6	1 viol.	✓ Clean	`O=S(=O)(CC(F)(F)F)Nc1cccc(-c2c(O)ccc3cc(-c4cccc…`

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
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC575419714 ZINC	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC115163232 ZINC	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490 ZINC	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC12501520 ZINC	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489 ZINC	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716 ZINC	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388 ZINC	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829 ZINC	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172 ZINC	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861 ZINC	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC1845623 ZINC	0.673	312.4 Da LogP 4.13 TPSA 43.4	✓ Ro5	✓ Clean	`CCC1(C/C=C2\CCCc3cc(OC)ccc32)C(=O)CCC1=O`
ZINC1845624 ZINC	0.673	312.4 Da LogP 4.13 TPSA 43.4	✓ Ro5	✓ Clean	`CCC1(C/C=C2/CCCc3cc(OC)ccc32)C(=O)CCC1=O`
ZINC575432150 ZINC	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`
ZINC1857524240 ZINC	0.652	207.3 Da LogP -0.75 TPSA 60.0	✓ Ro5	✓ Clean	`COCCNCCOCCOCCO`
ZINC1732765 ZINC	0.625	246.3 Da LogP -2.20 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(CCO)CCS(=O)(=O)CCO`
ZINC2575038 ZINC	0.625	205.3 Da LogP 0.00 TPSA 86.7	✓ Ro5	✓ Clean	`NC(CCCO)(CCCO)CCCO`
ZINC5650743 ZINC	0.600	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC6403917 ZINC	0.600	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC2325870382 ZINC	0.593	343.4 Da LogP 4.00 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(-c2cccc(O)c2F)c1)c1ccccc1`
ZINC116078641 ZINC	0.583	222.2 Da LogP -0.80 TPSA 74.2	✓ Ro5	✓ Clean	`COC(=O)COCCOCCOCCO`
ZINC1857790631 ZINC	0.583	280.3 Da LogP -0.39 TPSA 83.5	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCO`
ZINC196151418 ZINC	0.583	266.3 Da LogP -0.78 TPSA 83.5	✓ Ro5	✓ Clean	`COC(=O)COCCOCCOCCOCCO`
ZINC202958272 ZINC	0.583	236.3 Da LogP -0.41 TPSA 74.2	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCO`
ZINC34111591 ZINC	0.583	207.3 Da LogP -1.06 TPSA 62.2	✓ Ro5	✓ Clean	`COCCOCCN(CCO)CCO`
ZINC642881862 ZINC	0.583	324.4 Da LogP -0.38 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCOCCO`
ZINC363572 ZINC	0.574	249.3 Da LogP 2.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(O)c1)c1ccccc1`
ZINC1763010 ZINC	0.563	218.3 Da LogP -0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCS(=O)(=O)O`
ZINC5225211 ZINC	0.563	204.2 Da LogP -0.85 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCS(=O)(=O)O`
ZINC34764844 ZINC	0.550	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC1644613 ZINC	0.545	206.3 Da LogP 0.83 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCO`
ZINC781555 ZINC	0.545	391.4 Da LogP 4.72 TPSA 86.6	✓ Ro5	Alert	`O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccc…`
ZINC1662285 ZINC	0.544	284.4 Da LogP 3.35 TPSA 43.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC/C2=C\CC1(C)C(=O)CCC1=O`
ZINC17380200 ZINC	0.544	284.4 Da LogP 3.35 TPSA 43.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC/C2=C/CC1(C)C(=O)CCC1=O`
ZINC426470602 ZINC	0.544	282.4 Da LogP 3.79 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(NC1CC1)c1ccc(-c2ccc3[nH]ccc3c2)s1`
ZINC2383745924 ZINC	0.542	398.5 Da LogP -0.01 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCC(CO)COCCOCCOCCOC`
ZINC5113156 ZINC	0.529	246.3 Da LogP 0.32 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCCCS(=O)(=O)O`
ZINC47251197 ZINC	0.525	395.4 Da LogP 2.12 TPSA 118.4	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1cccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c1`
ZINC115086873 ZINC	0.524	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC140264883 ZINC	0.524	223.3 Da LogP -0.43 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCON`
ZINC1659810 ZINC	0.524	213.3 Da LogP -1.84 TPSA 98.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN(CCO)CCO`

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.