Protein target profile

VK055_1046

feaB

Genome: KpATCC43816 Gene: AIK79669.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A0H3GS44

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Length 499

Pocket druggability 0.891

Metabolic reactions 1

Chokepoint Yes

Direct ligand evidence 0 69 total records

Functional annotation 0 EC 2 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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. Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.89, P2Rank 0.91). Use the 3D pocket comparison to verify whether they identify the same site. Central metabolic position More central than 95.7% of genes in this genome. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. 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 (%): 47.826 Lower values reduce human off-target concern.
Human E-value: 4.43e-07
Gut microbiome similarity: 0.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 53.614 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 97.07 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 0.891

Structure A0A0H3GS44

Pocket Pocket 5

P2Rank 0.913

Structure A0A0H3GS44

Pocket Pocket 1

ColabFold model

FPocket 0.854 · Pocket 8

P2Rank 0.891 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 38 / 4744 genomes with a hit

Prevalence 0.8%

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 in Phenylalanine metabolism, more central than 95.7% of genes in this genome.

Relative network centrality 95.7% more central than 95.7% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MSTSQIALLASVQQFLDRQHGLYIDGAPCAAQSENRLTVWDPATGQAIATTADASPADVDRAVMSAWRAFVDRRWAGRTPADRERILLRFADLVEQHGEELAQLETLEQGKSIAISRAFEVGCTLNWMRYTAGLTTKISGRTLDVSIPFPQGARYQAWTKKEPVGVVAGIVPWNFPLMIGMWKVMPALAAGCSIVIKPSETTPLTLLRVAELATQAGIPGGVFNVVTGSGAGCGAALTAHPQVAKVSFTGSTATGKQIARVAADRLTRVTLELGGKNPAIVLKDADPQWVIEGLMTGSFLNQGQVCAASSRIYIEAPLFDTLVSGFEQAVKSLQVGPGMQETAQINPVVSRAHCDKVAAYLEEARQQKAELISGSAGPDAGGYYIPPTLVVNPDAGLRLSREEVFGPVVNLVRVADGEEALRLANDSDFGLTASVWTRDLTQALNYTDRLQAGTVWVNSHTLIDANLPFGGMKQSGTGRDFGPDWLDGWCETKSVCVRY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.
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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
12	498	SUPERFAMILY	SSF53720	ALDH-like
12	498	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
275	464	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
275	464	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
299	310	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
299	310	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
21	497	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
32	495	Pfam	PF00171	Aldehyde dehydrogenase family
32	495	InterPro	IPR015590	Aldehyde dehydrogenase domain
271	278	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
271	278	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
33	489	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
33	489	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
24	286	FunFam	G3DSA:3.40.605.10:FF:000007	NAD/NADP-dependent betaine aldehyde dehydrogenase
275	466	FunFam	G3DSA:3.40.309.10:FF:000009	Aldehyde dehydrogenase A

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

0.891

Likely same site as P2Rank 2 0.4 Å 13 shared residues 100% of smaller site

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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

0.913

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Surrounding area

Site 2 P2Rank #2

0.712

Likely same site as FPocket 5 0.4 Å 13 shared residues 100% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.159

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Surrounding area

Site 4 P2Rank #4

0.096

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Surrounding area

Site 5 P2Rank #5

0.062

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Surrounding area

Residue sets

UniProt: Active site:272-272

Binding pockets · FPocket

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

Site 1 FPocket #8

0.854

Likely same site as P2Rank 2 0.4 Å 13 shared residues 100% of smaller site

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Surrounding area

Site 2 FPocket #1

0.427

Likely same site as P2Rank 1 4.9 Å 13 shared residues 87% of smaller site

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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

0.891

Likely same site as FPocket 1 4.9 Å 13 shared residues 87% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.818

Likely same site as FPocket 8 0.4 Å 13 shared residues 100% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.134

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Surrounding area

Site 4 P2Rank #4

0.127

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Surrounding area

Site 5 P2Rank #5

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_A0A0H3GS44	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1046	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.

69 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 19 records from similar proteins

Structural ligands 2 0 loaded crystals

Measured bioactivity 17 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

B3P PDB via homolog 282.3 Da · LogP -4.01 · TPSA 145.4 Open detail RCSB PDB

TAP PDB via homolog Detail RCSB PDB

DWT ChEMBL via homolog · pchembl 8.14 (~7.2 nM) Detail ChEMBL

DXH ChEMBL via homolog · pchembl 8.03 (~9.3 nM) Detail ChEMBL

CHEMBL5723324 ChEMBL via homolog · pchembl 7.52 (~30.2 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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
B3P RCSB PDB	4QJE	A0A0H2X0S3	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
TAP RCSB PDB	4GO2	P28037	759.5 Da LogP -3.00 TPSA 350.6	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…`

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
DWT ChEMBL	P30837	8.14 ~7.2 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DXH ChEMBL	P30837	8.03 ~9.3 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL5723324 ChEMBL	P30837	7.52 ~30.2 nM	492.0 Da LogP 5.61 TPSA 74.6	1 viol.	✓ Clean	`COc1cc(Cl)ccc1C1=CN(c2ccc(-c3ccccc3OC)cc2)C2=NC…`
CHEMBL1562069 ChEMBL	P30837	7.07 ~85.1 nM	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
CHEMBL4090473 ChEMBL	P30837	7.02 ~95.5 nM	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
CHEMBL1349972 ChEMBL	P30837	6.80 ~158.5 nM	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
CHEMBL4286209 ChEMBL	P27463	6.71 ~195.0 nM	367.4 Da LogP 6.89 TPSA 17.1	1 viol.	✓ Clean	`CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(Cl)Cl)C(C)(…`
CHEMBL4072941 ChEMBL	P30837	6.51 ~309.0 nM	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
6ZE ChEMBL	P30837	6.44 ~363.1 nM	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C`
CHEMBL449188 ChEMBL	P11884	6.44 ~363.1 nM	686.6 Da LogP -0.01 TPSA 262.7	3 viol.	Alert	`O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)…`
CHEMBL494494 ChEMBL	P11884	6.14 ~724.4 nM	723.1 Da LogP 0.41 TPSA 262.7	3 viol.	Alert	`Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](…`
CHEMBL4064364 ChEMBL	P30837	6.06 ~871.0 nM	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
3SR ChEMBL	P30837	—	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(…`
CHEMBL3416561 ChEMBL	P30837	—	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl…`
CHEMBL4129274 ChEMBL	P30837	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`
CHEMBL455595 ChEMBL	P11884	—	886.9 Da LogP -3.14 TPSA 381.7	3 viol.	✓ Clean	`CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)…`
CHEMBL4756381 ChEMBL	P30837	—	477.5 Da LogP 4.10 TPSA 119.6	✓ Ro5	✓ Clean	`C#CCCC1(CCOc2cc3c(cc2C(=O)OC)-c2cc(=O)c(C(=O)O)…`

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
ZINC20533290 ZINC	1.000	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC407801 ZINC	1.000	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
ZINC4521259 ZINC	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC95201 ZINC	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC95209 ZINC	1.000	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
ZINC95243 ZINC	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC95245 ZINC	1.000	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O`
ZINC489383 ZINC	0.970	282.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4`
ZINC95218 ZINC	0.939	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
ZINC11691926 ZINC	0.872	284.4 Da LogP 4.89 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC20029389 ZINC	0.852	428.5 Da LogP 0.64 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC54263441 ZINC	0.843	444.5 Da LogP 1.80 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)…`
ZINC2126459 ZINC	0.838	270.3 Da LogP 4.50 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC12531996 ZINC	0.836	414.5 Da LogP 0.39 TPSA 98.5	✓ Ro5	✓ Clean	`CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(…`
ZINC12651998 ZINC	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)…`
ZINC54263558 ZINC	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(Cl)cc4)CC3)n2Cc2ccc…`
ZINC55558941 ZINC	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)…`
ZINC8775370 ZINC	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cc…`
ZINC12531555 ZINC	0.820	400.4 Da LogP 0.00 TPSA 98.5	✓ Ro5	✓ Clean	`CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=…`
ZINC8775144 ZINC	0.818	465.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc…`
ZINC1238415 ZINC	0.815	373.8 Da LogP 1.74 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC238950253 ZINC	0.812	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950256 ZINC	0.812	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950259 ZINC	0.812	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950261 ZINC	0.812	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC20503267 ZINC	0.810	442.5 Da LogP 1.17 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)…`
ZINC20513026 ZINC	0.810	476.5 Da LogP 1.23 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCc2cc…`
ZINC20519601 ZINC	0.810	428.5 Da LogP 0.78 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…`
ZINC20533474 ZINC	0.810	430.5 Da LogP -0.63 TPSA 118.7	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCO)n…`
ZINC20517465 ZINC	0.806	462.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…`
ZINC20518821 ZINC	0.804	493.0 Da LogP 2.45 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2cccc(C…`
ZINC832607 ZINC	0.800	387.9 Da LogP 2.13 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC95196 ZINC	0.800	242.3 Da LogP 3.72 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC20503461 ZINC	0.797	430.5 Da LogP -0.37 TPSA 107.7	✓ Ro5	✓ Clean	`COCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…`
ZINC20517639 ZINC	0.797	456.5 Da LogP 1.57 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC22474816 ZINC	0.797	485.5 Da LogP -0.68 TPSA 111.0	1 viol.	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCN2CC…`
ZINC2326668 ZINC	0.797	470.6 Da LogP 1.96 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC488584 ZINC	0.795	242.3 Da LogP 3.72 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC20519054 ZINC	0.794	428.4 Da LogP -0.43 TPSA 115.6	✓ Ro5	✓ Clean	`CC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC20533477 ZINC	0.785	490.6 Da LogP 1.62 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2c…`
ZINC20519454 ZINC	0.781	429.4 Da LogP -1.53 TPSA 141.6	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(N)=…`
ZINC20517625 ZINC	0.773	444.5 Da LogP 0.02 TPSA 107.7	✓ Ro5	✓ Clean	`CCOCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)…`
ZINC62720588 ZINC	0.772	388.9 Da LogP 0.55 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC832593 ZINC	0.772	389.8 Da LogP 0.97 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC488546 ZINC	0.771	256.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O`
ZINC20503948 ZINC	0.769	444.4 Da LogP -0.84 TPSA 124.8	1 viol.	✓ Clean	`COC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n…`
ZINC20533342 ZINC	0.769	497.0 Da LogP 1.69 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…`
ZINC20533508 ZINC	0.769	476.5 Da LogP 1.34 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n…`
ZINC8775366 ZINC	0.768	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc…`
ZINC57122044 ZINC	0.767	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2cccc(Cl…`

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_1046

Strong target candidate with converging metabolic, structural and chemical evidence.

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