Protein target profile

VK055_1961

serine 3-dehydrogenase

Genome: KpATCC43816 Gene: AIK80567.1 sdh 3D evidence: AlphaFold DB model + ColabFold model Metabolism 2 reactions UniProt A0A0H3GTM0

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Length 248

Pocket druggability 0.918

Metabolic reactions 2

Chokepoint Yes

Direct ligand evidence 0 102 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

Metabolic bottleneck Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model. Central metabolic position More central than 89.0% of genes in this genome. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 43.478 Lower values reduce human off-target concern.
Human E-value: 8.35e-06
Gut microbiome similarity: 2.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 49.194 Higher values support similarity to known essential genes.
DEG E-value: 1.53e-83 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 98.24 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 0.918

Structure A0A0H3GTM0

Pocket Pocket 5

P2Rank 0.959

Structure A0A0H3GTM0

Pocket Pocket 1

ColabFold model

FPocket 0.683 · Pocket 11

P2Rank 0.965 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 99 / 4744 genomes with a hit

Prevalence 2.1%

Cross-references

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

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Attractive metabolic target: catalyzes a producing chokepoint reaction, more central than 89.0% of genes in this genome.

Relative network centrality 89.0% more central than 89.0% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MFITGATSGFGEAAAQVFADAGWSLVLSGRRYPRLKALQDRLAARVPVHIIELDVRDSEAVAAAVASLPADFADITTLINNAGLALSPLPAQEVALEDWKTMIDTNVTGLVTVTHALLPTLIRHGAGASIINIGSIAGQWPYPGSHVYGASKAFVKQFSYNLRCDLLGTGVRVTDLAPGIAETEFTLVRTKGDQAASDKLYRGTTPLSARDIAEQMFYIATLPAHMNINRVEVMPVRQAWQPFAIDRD

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:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
1	238	FunFam	G3DSA:3.40.50.720:FF:000047	NADP-dependent L-serine/L-allo-threonine dehydrogenase
1	248	Gene3D	G3DSA:3.40.50.720	-
2	241	PANTHER	PTHR42901	ALCOHOL DEHYDROGENASE
148	167	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
148	167	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
73	84	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
73	84	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
128	136	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
128	136	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
2	186	Pfam	PF00106	short chain dehydrogenase
2	186	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
135	163	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
135	163	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
2	229	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
2	229	InterPro	IPR036291	NAD(P)-binding domain superfamily
148	167	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
73	84	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
169	186	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
169	186	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
122	138	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
122	138	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR

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 #5

0.918

Likely same site as P2Rank 1 1.9 Å 39 shared residues 91% of smaller site

Unusual size

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.959

Likely same site as FPocket 5 1.9 Å 39 shared residues 91% of smaller site

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #11

0.683

Unusual size

Show in viewer

Surrounding area

Site 2 FPocket #1

0.353

Likely same site as P2Rank 1 4.2 Å 28 shared residues 97% of smaller site

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_A0A0H3GTM0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1961	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.

102 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 52 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 48 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

ADE PDB via homolog Detail RCSB PDB

P4C PDB via homolog Detail RCSB PDB

TNE PDB via homolog Detail RCSB PDB

CHEMBL4459887 ChEMBL via homolog · pchembl 8.57 (~2.7 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
8X3 RCSB PDB	6IXJ	D3U1D9	126.1 Da LogP -1.13 TPSA 74.6	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)O`
ADE RCSB PDB	1YXM	Q9BY49	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
P4C RCSB PDB	3EZL	Q3JRS9	324.4 Da LogP -0.72 TPSA 92.7	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCC=O)O`
TNE RCSB PDB	1XHL	Q19774	139.2 Da LogP 0.81 TPSA 20.3	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(=O)C2`

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…`
CHEMBL456414 ChEMBL	Q9BPW9	—	358.5 Da LogP 4.67 TPSA 63.6	✓ Ro5	Alert	`C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=C(O)…`
CHEMBL456619 ChEMBL	Q9BPW9	—	344.5 Da LogP 5.75 TPSA 49.7	1 viol.	Alert	`COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CC[C@H]2C(C)(C)C…`
CHEMBL456844 ChEMBL	Q9BPW9	—	340.5 Da LogP 5.07 TPSA 35.5	1 viol.	✓ Clean	`CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C1\C=C2O…`
CHEMBL456845 ChEMBL	Q9BPW9	—	384.5 Da LogP 5.58 TPSA 44.8	1 viol.	✓ Clean	`COc1c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)cc2…`
CHEMBL459574 ChEMBL	Q9BPW9	—	312.5 Da LogP 4.81 TPSA 34.1	✓ Ro5	Alert	`CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=…`
CHEMBL461471 ChEMBL	Q9BPW9	—	314.5 Da LogP 5.44 TPSA 40.5	1 viol.	✓ Clean	`C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(O)…`
CHEMBL514876 ChEMBL	Q9BPW9	—	358.5 Da LogP 4.67 TPSA 63.6	✓ Ro5	Alert	`COC1=CC(=O)C(O)=C(/C=C2\[C@@H](C)CC[C@H]3C(C)(C…`
CHEMBL517425 ChEMBL	Q9BPW9	—	372.5 Da LogP 4.90 TPSA 52.6	✓ Ro5	Alert	`COC1=CC(=O)C(=O)C(C[C@@]2(C)C3=C(CC[C@@H]2C)C(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
ZINC1732765 ZINC	0.625	246.3 Da LogP -2.20 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(CCO)CCS(=O)(=O)CCO`
ZINC2325870382 ZINC	0.593	343.4 Da LogP 4.00 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(-c2cccc(O)c2F)c1)c1ccccc1`
ZINC141045875 ZINC	0.583	250.3 Da LogP -0.10 TPSA 63.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCC=O`
ZINC15148066 ZINC	0.583	222.4 Da LogP 3.78 TPSA 20.2	✓ Ro5	✓ Clean	`C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CO`
ZINC12501520 ZINC	0.579	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716 ZINC	0.579	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	0.579	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	0.579	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	0.579	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	0.579	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC31160272 ZINC	0.574	222.4 Da LogP 3.78 TPSA 20.2	✓ Ro5	✓ Clean	`CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO`
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`
ZINC257393697 ZINC	0.549	250.4 Da LogP 4.26 TPSA 37.3	✓ Ro5	✓ Clean	`C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC(=O)O`
ZINC257393698 ZINC	0.549	250.4 Da LogP 4.26 TPSA 37.3	✓ Ro5	✓ Clean	`C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC(=O)O`
ZINC85975555 ZINC	0.549	250.4 Da LogP 4.26 TPSA 37.3	✓ Ro5	✓ Clean	`C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC(=O)O`
ZINC85975560 ZINC	0.549	250.4 Da LogP 4.26 TPSA 37.3	✓ Ro5	✓ Clean	`C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)O`
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…`
ZINC426470602 ZINC	0.544	282.4 Da LogP 3.79 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(NC1CC1)c1ccc(-c2ccc3[nH]ccc3c2)s1`
ZINC145153554 ZINC	0.538	203.3 Da LogP 0.14 TPSA 54.5	✓ Ro5	✓ Clean	`CS(=O)(=O)N1[C@H]2CC[C@H]1CC(=O)C2`
ZINC43463386 ZINC	0.533	261.0 Da LogP 0.54 TPSA 80.5	✓ Ro5	✓ Clean	`Nc1nc(I)nc2[nH]cnc12`
ZINC4552271 ZINC	0.533	237.5 Da LogP 2.18 TPSA 54.5	✓ Ro5	✓ Clean	`ClC(Cl)(Cl)c1ncnc2[nH]cnc12`
ZINC4707072 ZINC	0.533	214.0 Da LogP 0.70 TPSA 80.5	✓ Ro5	✓ Clean	`Nc1nc(Br)nc2[nH]cnc12`
ZINC14764993 ZINC	0.529	234.4 Da LogP 4.37 TPSA 17.1	✓ Ro5	✓ Clean	`C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O`
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`
ZINC1659810 ZINC	0.524	213.3 Da LogP -1.84 TPSA 98.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN(CCO)CCO`
ZINC83864164 ZINC	0.517	287.3 Da LogP 2.38 TPSA 70.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)N(C)Cc2cccc(O)c2)c(O)c1`
ZINC43411817 ZINC	0.515	358.5 Da LogP 4.67 TPSA 63.6	✓ Ro5	Alert	`C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(…`
ZINC12631450 ZINC	0.509	283.3 Da LogP 2.23 TPSA 93.8	✓ Ro5	✓ Clean	`N#Cc1cccc(NS(=O)(=O)c2ccccc2C#N)c1`
ZINC12761534 ZINC	0.508	319.3 Da LogP 3.65 TPSA 46.2	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(F)c1)c1ccccc1C(F)(F)F`
ZINC7405414 ZINC	0.508	337.3 Da LogP 3.78 TPSA 46.2	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(F)c(F)c1)c1ccccc1C(F)(F)F`
ZINC953504 ZINC	0.508	369.3 Da LogP 4.53 TPSA 46.2	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1C(F)(F)F`
ZINC3566130 ZINC	0.508	286.7 Da LogP 2.67 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccccc1F)c1ccc(Cl)nc1`
ZINC115955979 ZINC	0.500	214.2 Da LogP -1.10 TPSA 93.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCOCCOCCO`
ZINC14242266 ZINC	0.500	276.3 Da LogP 2.50 TPSA 70.0	✓ Ro5	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(F)c1`
ZINC144169243 ZINC	0.500	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC225458401 ZINC	0.500	442.5 Da LogP 4.33 TPSA 104.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccc(-c2cc[…`
ZINC3452009 ZINC	0.500	337.2 Da LogP 3.12 TPSA 70.0	✓ Ro5	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(Br)c1`
ZINC39591801 ZINC	0.500	258.3 Da LogP -1.08 TPSA 102.3	✓ Ro5	✓ Clean	`O=S(=O)(O)CCOCCOCCOCCO`
ZINC5113716 ZINC	0.500	232.3 Da LogP -2.24 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(CCO)CS(=O)(=O)CCO`
ZINC54602985 ZINC	0.500	207.3 Da LogP 2.52 TPSA 20.3	✓ Ro5	✓ Clean	`O=C1C[C@@H]2CC[C@H](C1)N2C1CCCCC1`
ZINC54603208 ZINC	0.500	221.3 Da LogP 2.91 TPSA 20.3	✓ Ro5	✓ Clean	`O=C1C[C@@H]2CC[C@H](C1)N2C1CCCCCC1`
ZINC6623196 ZINC	0.500	300.3 Da LogP 2.56 TPSA 87.0	✓ Ro5	✓ Clean	`CC(=O)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1`
ZINC7402224 ZINC	0.500	335.7 Da LogP 4.16 TPSA 46.2	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(Cl)c1)c1ccccc1C(F)(F)F`
ZINC74799 ZINC	0.500	272.3 Da LogP 2.67 TPSA 70.0	✓ Ro5	✓ Clean	`Cc1cccc(NS(=O)(=O)c2ccccc2C#N)c1`
ZINC74848 ZINC	0.500	303.3 Da LogP 2.27 TPSA 113.1	✓ Ro5	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1`
ZINC8195571 ZINC	0.500	304.4 Da LogP 3.08 TPSA 70.0	✓ Ro5	✓ Clean	`CSc1cccc(NS(=O)(=O)c2ccccc2C#N)c1`
ZINC9468201 ZINC	0.500	315.4 Da LogP 2.32 TPSA 99.1	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2C#N)c1`

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.

VK055_1961

Promising target candidate with multiple supporting evidence streams.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Localization

Structure confidence

Binding-site evidence

Cross-references

Sequence

Chemistry

Pathways

Metabolic context

Sequence

Functional annotations

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · FPocket

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Structural evidence

Ligand evidence