KpATCC43816 Protein target profile

hypothetical protein

Accession: VK055_4063

Gene: AIK82610.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GXP5

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Length 200

Pocket druggability (P2Rank · AlphaFold DB model) 0.831

Direct ligand evidence 0 108 total records

Functional annotation 0 EC 1 GO

Target summary

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

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

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.83. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 9 structural and 49 bioactivity records.

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 (%): 24.865 Lower values reduce human off-target concern.
Human E-value: 4.82e-06
Gut microbiome similarity: 1.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 28.902 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 98.12 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

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

Druggability (P2Rank) 0.831

Structure A0A0H3GXP5

Pocket Pocket 1

Druggability (FPocket) 0.175

Structure A0A0H3GXP5

Pocket Pocket 2

ColabFold model

P2Rank 0.844 · Pocket 1

FPocket 0.238 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 67 / 4744 genomes with a hit

Prevalence 1.4%

Metabolic context

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

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MKIIVIGASGTIGRAVSEELSQRHDVIRVGRTRGDYQVDITSQESVEALFAQTGEVDAIVSTTGNLHFGPLSTMTDSQFNLGLQDKLLGQIRLALVGQHFLRDGGSITLVSGIVAQEPIAQGVNATTVNAGLEGFVRAAACELPRGIRINLISPTVLSESLAAYGDFFPGFPSVPAAAVAQAYRRSIEGVQTGRIYPVGY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Cytoplasmic

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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
18	200	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
2	162	PANTHER	PTHR43477	DIHYDROANTICAPSIN 7-DEHYDROGENASE
3	12	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	198	Gene3D	G3DSA:3.40.50.720	-
125	144	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
125	144	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
99	115	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
99	115	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
2	19	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
2	19	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
145	162	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
145	162	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
54	65	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
54	65	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
3	198	CDD	cd11731	Lin1944_like_SDR_c
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	17	Phobius	SIGNAL_PEPTIDE	Signal peptide region
32	163	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
13	17	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	199	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	199	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 · P2Rank

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

Pocket 1 P2Rank #1

0.831

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Surrounding area

Pocket 2 P2Rank #2

0.282

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Surrounding area

Pocket 3 P2Rank #3

0.008

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.844

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Surrounding area

Pocket 2 P2Rank #2

0.186

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Surrounding area

Pocket 3 P2Rank #3

0.026

Likely same site as FPocket 1 2.2 Å 7 shared residues 100% of smaller site

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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_A0A0H3GXP5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4063	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.

108 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 58 records from similar proteins

Structural ligands 9 0 loaded crystals

Measured bioactivity 49 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

45N PDB via homolog 219.3 Da · LogP 2.45 · TPSA 30.5 Open detail RCSB PDB

9MH PDB via homolog Detail RCSB PDB

A6O PDB via homolog Detail RCSB PDB

J3Z PDB via homolog Detail RCSB PDB

QFT 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
45N RCSB PDB	6GTU	Q9BPX1	219.3 Da LogP 2.45 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC3CCCC3)OCO2`
9MH RCSB PDB	5O72	Q9BPX1	339.3 Da LogP 2.21 TPSA 105.3	✓ Ro5	✓ Clean	`c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN`
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`
J3Z RCSB PDB	5HS6	Q9BPX1	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O`
QFT RCSB PDB	6ZDI	Q9BPX1	157.1 Da LogP 1.44 TPSA 63.4	✓ Ro5	✓ Clean	`c1cc(c(cc1N(=O)=O)O)F`
QFZ RCSB PDB	6ZDE	Q9BPX1	184.1 Da LogP 2.09 TPSA 20.2	✓ Ro5	✓ Clean	`c1(c(c(c(c(c1F)F)F)F)F)O`
SAL RCSB PDB	6EMM	Q9BPX1	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
TAM RCSB PDB	4BMN	C0IR58	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`
TCL RCSB PDB	2WYW	Q5SLI9	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl`

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	Q7Z4W1	9.02 ~1.0 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL4175585 ChEMBL	Q9BPX1	8.82 ~1.5 nM	325.3 Da LogP 4.50 TPSA 53.4	✓ Ro5	✓ Clean	`C=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1`
CHEMBL4164239 ChEMBL	Q9BPX1	8.22 ~6.0 nM	373.4 Da LogP 4.99 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3ccc(C(=O)c4ccc(F)c(O)c4)nc3c2)ccc1O`
CHEMBL4165659 ChEMBL	Q9BPX1	8.22 ~6.0 nM	266.3 Da LogP 3.92 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2c1`
CHEMBL4176263 ChEMBL	Q9BPX1	8.22 ~6.0 nM	281.3 Da LogP 3.62 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc2nc(C(=O)c3ccc(F)c(O)c3)ccc2c1`
CHEMBL3894507 ChEMBL	Q9BPX1	8.15 ~7.1 nM	336.4 Da LogP 3.89 TPSA 53.4	✓ Ro5	✓ Clean	`CN(C)c1cccc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)c1`
CHEMBL3965905 ChEMBL	Q9BPX1	8.15 ~7.1 nM	309.3 Da LogP 3.53 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2)n1`
F45 ChEMBL	Q9BPX1	8.15 ~7.1 nM	325.3 Da LogP 3.24 TPSA 90.7	✓ Ro5	Alert	`c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O`
CHEMBL3932068 ChEMBL	Q9BPX1	8.05 ~8.9 nM	429.4 Da LogP 5.52 TPSA 90.7	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2-c2ccc(O)c(…`
CHEMBL3941236 ChEMBL	Q9BPX1	8.05 ~8.9 nM	345.3 Da LogP 3.81 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1F`
CHEMBL4168004 ChEMBL	Q9BPX1	8.05 ~8.9 nM	292.3 Da LogP 3.18 TPSA 74.0	✓ Ro5	✓ Clean	`N#Cc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1`
CHEMBL4172463 ChEMBL	Q9BPX1	8.00 ~10.0 nM	335.3 Da LogP 2.49 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2ccc(-c3nnn[nH]3)cc2n1`
CHEMBL3913249 ChEMBL	Q9BPX1	7.96 ~11.0 nM	343.3 Da LogP 3.37 TPSA 90.7	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1O`
CHEMBL4171902 ChEMBL	Q9BPX1	7.92 ~12.0 nM	267.3 Da LogP 3.31 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2n1`
6QO ChEMBL	Q9BPX1	7.89 ~12.9 nM	327.3 Da LogP 3.67 TPSA 70.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3)O)F`
CHEMBL3938843 ChEMBL	Q9BPX1	7.82 ~15.1 nM	433.4 Da LogP 5.35 TPSA 90.7	1 viol.	✓ Clean	`Cc1cc(-c2nc(C(=O)c3ccc(F)c(O)c3)ccc2-c2cccc(O)c…`
CHEMBL3911402 ChEMBL	Q9BPX1	7.77 ~17.0 nM	327.3 Da LogP 3.67 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc(-c2ccc(O)c(F)c2)cn1`
CHEMBL3923116 ChEMBL	Q9BPX1	7.68 ~20.9 nM	324.3 Da LogP 3.84 TPSA 77.8	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)c1)c1cccc(O)c1O`
CHEMBL4174579 ChEMBL	Q9BPX1	7.64 ~22.9 nM	340.3 Da LogP 2.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(O)CNc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1`
CHEMBL1928186 ChEMBL	Q9BPX1	7.62 ~24.0 nM	323.3 Da LogP 3.84 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2)ccc1O`
6QJ ChEMBL	Q9BPX1	7.58 ~26.3 nM	323.3 Da LogP 3.84 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(c(c3)O)F`
CHEMBL4164576 ChEMBL	Q9BPX1	7.47 ~33.9 nM	282.3 Da LogP 2.89 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1`
CHEMBL3922253 ChEMBL	Q9BPX1	7.44 ~36.3 nM	327.3 Da LogP 3.67 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1`
CHEMBL4169325 ChEMBL	Q9BPX1	7.38 ~41.7 nM	328.3 Da LogP 4.21 TPSA 56.6	✓ Ro5	✓ Clean	`CN(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1`
CHEMBL3962753 ChEMBL	Q9BPX1	7.36 ~43.7 nM	307.3 Da LogP 3.10 TPSA 90.7	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2)n1)c1cccc(O)c1O`
CHEMBL3954708 ChEMBL	Q9BPX1	7.33 ~46.8 nM	323.3 Da LogP 3.84 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)cc1O`
CHEMBL4177499 ChEMBL	Q9BPX1	7.33 ~46.8 nM	314.3 Da LogP 4.18 TPSA 65.4	✓ Ro5	✓ Clean	`Oc1cc(Nc2cccc(-c3cccc(O)c3F)n2)ccc1F`
CHEMBL3895144 ChEMBL	Q9BPX1	7.30 ~50.1 nM	309.3 Da LogP 3.95 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(Oc2ccccc2)n1`
9MB ChEMBL	Q9BPX1	7.24 ~57.5 nM	315.3 Da LogP 4.23 TPSA 62.6	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)F`
CHEMBL3974385 ChEMBL	Q9BPX1	7.20 ~63.1 nM	293.3 Da LogP 3.82 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccccc2)n1`
5Q6 ChEMBL	Q9BPX1	7.19 ~64.6 nM	325.3 Da LogP 3.24 TPSA 90.7	✓ Ro5	Alert	`c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O`
CHEMBL3968387 ChEMBL	Q9BPX1	7.07 ~85.1 nM	357.3 Da LogP 3.16 TPSA 90.7	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cc(CO)cc(-c2cccc(O)c2F)n1`
CHEMBL3964826 ChEMBL	Q9BPX1	7.01 ~97.7 nM	299.3 Da LogP 3.89 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccsc2)n1`
CHEMBL4175870 ChEMBL	Q9BPX1	6.92 ~120.2 nM	283.3 Da LogP 3.02 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2cc(O)ccc2n1`
CHEMBL3904073 ChEMBL	Q9BPX1	6.88 ~131.8 nM	341.3 Da LogP 2.47 TPSA 104.7	✓ Ro5	Alert	`O=C(c1cccc(O)c1O)c1cccc(-c2cccc(O)c2F)[n+]1[O-]`
CHEMBL3932242 ChEMBL	Q9BPX1	6.87 ~134.9 nM	309.3 Da LogP 3.53 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccccc1O`
CHEMBL3914131 ChEMBL	Q9BPX1	6.72 ~190.5 nM	315.3 Da LogP 1.91 TPSA 56.7	✓ Ro5	✓ Clean	`CN1CCN(c2cccc(C(=O)c3ccc(F)c(O)c3)n2)CC1`
CHEMBL3946020 ChEMBL	Q9BPX1	6.72 ~190.5 nM	345.7 Da LogP 4.62 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(F)c(Cl)c2)n1`
CHEMBL3975350 ChEMBL	Q9BPX1	6.66 ~218.8 nM	311.3 Da LogP 3.96 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(F)cc2)n1`
CHEMBL1928188 ChEMBL	Q9BPX1	6.61 ~245.5 nM	305.3 Da LogP 3.70 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc(C(=O)c3cccc(O)c3)n2)ccc1O`
CHEMBL4160081 ChEMBL	Q9BPX1	6.47 ~338.8 nM	342.3 Da LogP 3.69 TPSA 82.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1`
CHEMBL3924502 ChEMBL	Q9BPX1	6.39 ~407.4 nM	341.3 Da LogP 2.94 TPSA 110.9	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(O)c(O)c1O`
CHEMBL3983947 ChEMBL	Q9BPX1	6.39 ~407.4 nM	300.3 Da LogP 3.15 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(N2CCCCC2)n1`
CHEMBL1928057 ChEMBL	Q9BPX1	6.33 ~467.7 nM	309.3 Da LogP 3.53 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1`
CHEMBL4167395 ChEMBL	Q9BPX1	6.16 ~691.8 nM	342.3 Da LogP 3.69 TPSA 82.5	✓ Ro5	✓ Clean	`O=C(Nc1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1`
CHEMBL3923295 ChEMBL	Q9BPX1	6.10 ~794.3 nM	341.3 Da LogP 2.94 TPSA 110.9	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1c(O)ccc(O)c1O`
CHEMBL3890595 ChEMBL	Q9BPX1	—	355.3 Da LogP 4.28 TPSA 48.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(C(=O)c3ccc(F)c(OC)c3)nc2)cc1F`
CHEMBL3903452 ChEMBL	Q9BPX1	—	307.3 Da LogP 4.13 TPSA 39.2	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2cccc(-c3ccccc3)n2)ccc1F`
CHEMBL3975921 ChEMBL	Q9BPX1	—	217.2 Da LogP 2.16 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccccn1`

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
ZINC1319510 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC13509425 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC31991 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3201369 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC3201371 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3869898 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869899 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869900 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O`
ZINC3881426 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC4204868 ZINC	1.000	219.3 Da LogP 2.45 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCC1)OCO2`
ZINC4521756 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC518473 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC…`
ZINC263354 ZINC	0.969	233.3 Da LogP 2.84 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCCC1)OCO2`
ZINC5019896 ZINC	0.969	247.3 Da LogP 3.23 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCCCC1)OCO2`
ZINC20085929 ZINC	0.824	233.3 Da LogP 2.49 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCC1)OCCO2`
ZINC100040089 ZINC	0.773	268.4 Da LogP 4.42 TPSA 17.1	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C…`
ZINC43210492 ZINC	0.771	219.2 Da LogP 2.59 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(F)c1)c1ccccn1`
ZINC2504711 ZINC	0.769	332.1 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F`
ZINC20124340 ZINC	0.757	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`CC1CCC(NCc2ccc3c(c2)OCO3)CC1`
ZINC38040656 ZINC	0.757	234.3 Da LogP 1.26 TPSA 42.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCNCC1)OCO2`
ZINC12647929 ZINC	0.756	269.4 Da LogP 3.69 TPSA 43.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(N)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC4096681 ZINC	0.750	286.4 Da LogP 3.52 TPSA 57.5	✓ Ro5	Alert	`C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC…`
ZINC756996 ZINC	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@@H](NCc2ccc3c(c2)OCO3)C1`
ZINC756997 ZINC	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@@H](NCc2ccc3c(c2)OCO3)C1`
ZINC756998 ZINC	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@H](NCc2ccc3c(c2)OCO3)C1`
ZINC756999 ZINC	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@H](NCc2ccc3c(c2)OCO3)C1`
ZINC5750952 ZINC	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC…`
ZINC5751013 ZINC	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC2…`
ZINC5764452 ZINC	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC2…`
ZINC5764563 ZINC	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC2=O`
ZINC21818991 ZINC	0.718	261.4 Da LogP 3.47 TPSA 30.5	✓ Ro5	✓ Clean	`CCC1CCC(NCc2ccc3c(c2)OCO3)CC1`
ZINC280639 ZINC	0.718	248.3 Da LogP 1.60 TPSA 33.7	✓ Ro5	✓ Clean	`CN1CCC(NCc2ccc3c(c2)OCO3)CC1`
ZINC105365227 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=…`
ZINC105365231 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2…`
ZINC12657941 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=…`
ZINC12657944 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2…`
ZINC12657946 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2…`
ZINC12657948 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C…`
ZINC252695265 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=…`
ZINC36493621 ZINC	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2…`
ZINC4655104 ZINC	0.717	284.4 Da LogP 3.00 TPSA 54.4	✓ Ro5	Alert	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(…`
ZINC4655105 ZINC	0.717	284.4 Da LogP 3.00 TPSA 54.4	✓ Ro5	Alert	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=…`
ZINC4655106 ZINC	0.717	284.4 Da LogP 3.00 TPSA 54.4	✓ Ro5	Alert	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=…`
ZINC4655107 ZINC	0.717	284.4 Da LogP 3.00 TPSA 54.4	✓ Ro5	Alert	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=O…`
ZINC4742853 ZINC	0.717	284.4 Da LogP 3.00 TPSA 54.4	✓ Ro5	Alert	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O…`
ZINC6067751 ZINC	0.717	286.4 Da LogP 3.31 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](O)C[C@H]3[C@@H…`
ZINC6067756 ZINC	0.717	286.4 Da LogP 3.31 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@…`
ZINC20082961 ZINC	0.714	205.3 Da LogP 1.71 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CC1)OCCO2`
ZINC2516819 ZINC	0.714	270.1 Da LogP 3.52 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F`
ZINC55199150 ZINC	0.711	215.2 Da LogP 2.76 TPSA 30.0	✓ Ro5	✓ Clean	`Cc1cc(C(=O)c2ccccn2)ccc1F`

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.

Cross-references

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

Sequence

UniProt A0A0H3GXP5

Chemistry

ChEMBL DWT ChEMBL CHEMBL4175585 ChEMBL CHEMBL4164239 ChEMBL CHEMBL4165659 ChEMBL CHEMBL4176263 ChEMBL CHEMBL3894507 ChEMBL CHEMBL3965905 ChEMBL F45 ChEMBL CHEMBL3932068 ChEMBL CHEMBL3941236 ChEMBL CHEMBL4168004 ChEMBL CHEMBL4172463 ChEMBL CHEMBL3913249 ChEMBL CHEMBL4171902 ChEMBL 6QO ChEMBL CHEMBL3938843 ChEMBL CHEMBL3911402 ChEMBL CHEMBL3923116 ChEMBL CHEMBL4174579 ChEMBL CHEMBL1928186 ChEMBL 6QJ ChEMBL CHEMBL4164576 ChEMBL CHEMBL3922253 ChEMBL CHEMBL4169325 ChEMBL CHEMBL3962753 ChEMBL CHEMBL3954708 ChEMBL CHEMBL4177499 ChEMBL CHEMBL3895144 ChEMBL 9MB ChEMBL CHEMBL3974385 ChEMBL 5Q6 ChEMBL CHEMBL3968387 ChEMBL CHEMBL3964826 ChEMBL CHEMBL4175870 ChEMBL CHEMBL3904073 ChEMBL CHEMBL3932242 ChEMBL CHEMBL3914131 ChEMBL CHEMBL3946020 ChEMBL CHEMBL3975350 ChEMBL CHEMBL1928188 ChEMBL CHEMBL4160081 ChEMBL CHEMBL3924502 ChEMBL CHEMBL3983947 ChEMBL CHEMBL1928057 ChEMBL CHEMBL4167395 ChEMBL CHEMBL3923295 ChEMBL CHEMBL3890595 ChEMBL CHEMBL3903452 ChEMBL CHEMBL3975921

hypothetical protein

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

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Metabolic context

Sequence

Functional annotations

Subcellular localization

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry