KpATCC43816 Protein target profile

bacterial regulatory, luxR family protein

Accession: VK055_0030

Gene: AIK78661.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GS53

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Length 240

Pocket druggability (P2Rank · AlphaFold DB model) 0.826

Direct ligand evidence 0 94 total records

Functional annotation 0 EC 4 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

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.83, FPocket 0.80). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.80. This is a computational pocket signal, not binding validation. 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: No hit
Gut microbiome similarity: 1.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 30.769 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 94.52 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) 0.826

Structure A0A0H3GS53

Pocket Pocket 1

Druggability (FPocket) 0.8

Structure A0A0H3GS53

Pocket Pocket 1

ColabFold model

P2Rank 0.82 · Pocket 1

FPocket 0.811 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 63 / 4744 genomes with a hit

Prevalence 1.3%

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.

MRDNDFFSWRRDMLHQFQSMATGEEVYNLLQRETEALEYDYYTLCVRHPVPFTRPRVTFQSTYPRAWMSHYQAENYFAIDPVLRPENFMRGHLPWNDSLFRDAPALWDGARDHGLQKGVTQCLTLPNHAQGFLSVSANNRLPGGYPEDELELRLRTLTELSLLTLLRLEDEMVMPPEMKFSRRELEILKWTAEGKTSAEVAMILSISENTVNFHQKNMQRKFNAPNKTQIACYAVATGLI

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0051301 The process resulting in division and partitioning of components of a cell to form more cells; may or may not be accompanied by the physical separation of a cell into distinct, individually membrane-bounded daughter cells.
GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
24	157	Pfam	PF03472	Autoinducer binding domain
24	157	InterPro	IPR005143	Transcription factor LuxR-like, autoinducer-binding domain
1	176	Gene3D	G3DSA:3.30.450.80	-
1	176	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
177	240	FunFam	G3DSA:1.10.10.10:FF:000297	DNA-binding transcriptional activator SdiA
180	235	CDD	cd06170	LuxR_C_like
180	235	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
180	234	Pfam	PF00196	Bacterial regulatory proteins, luxR family
180	234	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
98	239	PANTHER	PTHR44688	-
177	240	Gene3D	G3DSA:1.10.10.10	-
177	240	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
194	210	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
194	210	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
180	194	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
180	194	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
210	222	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
210	222	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
8	170	SUPERFAMILY	SSF75516	Pheromone-binding domain of LuxR-like quorum-sensing transcription factors
8	170	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
177	234	SMART	SM00421	luxrmega5
177	234	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
164	240	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
164	240	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
194	221	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
194	221	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
173	238	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
173	238	InterPro	IPR000792	Transcription regulator LuxR, C-terminal

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

0.826

Likely same site as FPocket 1 1.2 Å 15 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.031

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Surrounding area

Pocket 3 P2Rank #3

0.007

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #1

0.8

Likely same site as P2Rank 1 1.2 Å 15 shared residues 100% of smaller site

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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

0.82

Likely same site as FPocket 1 1.0 Å 15 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.123

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Surrounding area

Pocket 3 P2Rank #3

0.033

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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_A0A0H3GS53	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0030	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.

94 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 44 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 39 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

480 PDB via homolog 218.3 Da · LogP 1.24 · TPSA 66.8 Open detail RCSB PDB

482 PDB via homolog Detail RCSB PDB

EVY PDB via homolog Detail RCSB PDB

HTF PDB via homolog Detail RCSB PDB

LAE 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
480 RCSB PDB	4Y13	Q8XBD0	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO)O`
482 RCSB PDB	4Y15	Q8XBD0	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
EVY RCSB PDB	6CBQ	Q9RMS5	339.5 Da LogP 4.76 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O`
HTF RCSB PDB	2AVX	P07026	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
LAE RCSB PDB	4Y17	Q8XBD0	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
EWM ChEMBL	Q9RMS5	8.30 ~5.0 nM	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
HL0 ChEMBL	Q9RMS5	8.22 ~6.0 nM	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
OHN ChEMBL	Q9RMS5	7.83 ~14.8 nM	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL259441 ChEMBL	Q9RMS5	7.52 ~30.2 nM	295.3 Da LogP 2.33 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1=O`
K4G ChEMBL	Q9RMS5	7.11 ~77.6 nM	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL1823931 ChEMBL	Q9RMS5	7.09 ~81.3 nM	313.5 Da LogP 3.23 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O`
CHEMBL1812080 ChEMBL	P12746	6.89 ~128.8 nM	243.4 Da LogP 2.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL259439 ChEMBL	Q9RMS5	6.89 ~128.8 nM	317.4 Da LogP 3.63 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
HT5 ChEMBL	P12746	6.89 ~128.8 nM	271.4 Da LogP 3.28 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL265683 ChEMBL	Q9RMS5	6.80 ~158.5 nM	263.3 Da LogP 1.06 TPSA 64.6	✓ Ro5	✓ Clean	`CCOc1ccc(CC(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL258913 ChEMBL	Q9RMS5	6.75 ~177.8 nM	284.1 Da LogP 1.49 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCOC1=O)c1ccc(Br)cc1`
CHEMBL259440 ChEMBL	Q9RMS5	6.70 ~199.5 nM	334.4 Da LogP 1.76 TPSA 93.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL4517457 ChEMBL	P12746	6.60 ~251.2 nM	253.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`O=C(CC(=O)N[C@H]1CCOC1=O)CC1CCCC1`
CHEMBL467397 ChEMBL	P35327	6.52 ~302.0 nM	359.2 Da LogP 1.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(I)cc1)N[C@H]1CCOC1=O`
CHEMBL1814832 ChEMBL	P12746	6.51 ~309.0 nM	229.3 Da LogP 2.11 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL1812089 ChEMBL	P12746	6.46 ~346.7 nM	311.4 Da LogP 3.04 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCSC1=O`
CHEMBL1814829 ChEMBL	P12746	6.46 ~346.7 nM	257.4 Da LogP 1.67 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCSC1=O`
CHEMBL405298 ChEMBL	P12746	6.46 ~346.7 nM	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
CHEMBL458227 ChEMBL	P35327	6.46 ~346.7 nM	319.3 Da LogP 2.27 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O`
CHEMBL1812101 ChEMBL	Q9RMS5	6.45 ~354.8 nM	281.4 Da LogP 4.15 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NC1CCCC1`
CHEMBL499747 ChEMBL	P35327	6.43 ~371.5 nM	277.3 Da LogP 0.78 TPSA 73.9	✓ Ro5	✓ Clean	`O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCOC1=O`
CHEMBL450689 ChEMBL	P35327	6.41 ~389.0 nM	359.2 Da LogP 1.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(I)c1)N[C@H]1CCOC1=O`
CHEMBL4535946 ChEMBL	P12746	6.30 ~501.2 nM	227.3 Da LogP 0.42 TPSA 72.5	✓ Ro5	✓ Clean	`CC(C)CC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL513503 ChEMBL	P35327	6.30 ~501.2 nM	301.3 Da LogP 2.07 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(C(F)(F)F)c1)N[C@H]1CCOC1=O`
CHEMBL457115 ChEMBL	P35327	6.28 ~524.8 nM	312.2 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(Br)c1)N[C@H]1CCOC1=O`
CHEMBL4571277 ChEMBL	P35327	6.22 ~602.6 nM	253.7 Da LogP 1.31 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)N[C@H]1CCOC1=O`
CHEMBL468624 ChEMBL	P12746	6.22 ~602.6 nM	287.2 Da LogP 1.68 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O`
CHEMBL468790 ChEMBL	P35327	6.22 ~602.6 nM	345.1 Da LogP 1.27 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O`
CHEMBL473573 ChEMBL	P35327	6.22 ~602.6 nM	219.2 Da LogP 0.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N[C@H]1CCOC1=O`
CHEMBL1812087 ChEMBL	P12746	6.11 ~776.2 nM	314.2 Da LogP 2.14 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Br)cc1)N[C@H]1CCSC1=O`
CHEMBL4279608 ChEMBL	Q9RMS5	6.09 ~812.8 nM	283.4 Da LogP 2.99 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1`
CHEMBL1814831 ChEMBL	P12746	6.08 ~831.8 nM	215.3 Da LogP 1.71 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL4283085 ChEMBL	Q9RMS5	6.08 ~831.8 nM	295.4 Da LogP 3.32 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O`
CHEMBL463121 ChEMBL	P35327	6.06 ~871.0 nM	278.3 Da LogP 0.96 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(CCc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
CHEMBL502197 ChEMBL	P35327	6.03 ~933.3 nM	269.3 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc2ccccc2c1)N[C@H]1CCOC1=O`
CHEMBL468791 ChEMBL	P35327	6.02 ~955.0 nM	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O`
CHEMBL457113 ChEMBL	P35327	6.01 ~977.2 nM	267.7 Da LogP 1.70 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(Cl)cc1)N[C@H]1CCOC1=O`
CHEMBL503238 ChEMBL	P35327	6.00 ~1.0 µM	278.3 Da LogP 0.96 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O`
CHEMBL511677 ChEMBL	P35327	6.00 ~1.0 µM	305.2 Da LogP 1.82 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(F)c(C(F)(F)F)c1)N[C@H]1CCOC1=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
ZINC100297583 ZINC	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100503477 ZINC	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC100503478 ZINC	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100648301 ZINC	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC103679989 ZINC	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC13350890 ZINC	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136677465 ZINC	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136926241 ZINC	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC2516268 ZINC	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516269 ZINC	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2568190 ZINC	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840883 ZINC	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840884 ZINC	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840889 ZINC	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840890 ZINC	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840891 ZINC	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840892 ZINC	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC38153421 ZINC	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC4102231 ZINC	1.000	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC4102234 ZINC	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764482 ZINC	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764633 ZINC	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764884 ZINC	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC43617550 ZINC	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC62235613 ZINC	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC6397039 ZINC	1.000	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC64633540 ZINC	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64857746 ZINC	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857785 ZINC	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857786 ZINC	1.000	325.5 Da LogP 4.51 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857990 ZINC	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859360 ZINC	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859363 ZINC	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC72400435 ZINC	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC77313111 ZINC	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437476 ZINC	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437478 ZINC	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC85891448 ZINC	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC8674155 ZINC	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC95669489 ZINC	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC95669491 ZINC	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC135816904 ZINC	0.973	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084200 ZINC	0.973	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084239 ZINC	0.973	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146039 ZINC	0.973	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043 ZINC	0.973	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477 ZINC	0.973	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658 ZINC	0.973	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436849 ZINC	0.973	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851 ZINC	0.973	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`

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 A0A0H3GS53

Chemistry

ChEMBL EWM ChEMBL HL0 ChEMBL OHN ChEMBL CHEMBL259441 ChEMBL K4G ChEMBL CHEMBL1823931 ChEMBL CHEMBL1812080 ChEMBL CHEMBL259439 ChEMBL HT5 ChEMBL CHEMBL265683 ChEMBL CHEMBL258913 ChEMBL CHEMBL259440 ChEMBL CHEMBL4517457 ChEMBL CHEMBL467397 ChEMBL CHEMBL1814832 ChEMBL CHEMBL1812089 ChEMBL CHEMBL1814829 ChEMBL CHEMBL405298 ChEMBL CHEMBL458227 ChEMBL CHEMBL1812101 ChEMBL CHEMBL499747 ChEMBL CHEMBL450689 ChEMBL CHEMBL4535946 ChEMBL CHEMBL513503 ChEMBL CHEMBL457115 ChEMBL CHEMBL4571277 ChEMBL CHEMBL468624 ChEMBL CHEMBL468790 ChEMBL CHEMBL473573 ChEMBL CHEMBL1812087 ChEMBL CHEMBL4279608 ChEMBL CHEMBL1814831 ChEMBL CHEMBL4283085 ChEMBL CHEMBL463121 ChEMBL CHEMBL502197 ChEMBL CHEMBL468791 ChEMBL CHEMBL457113 ChEMBL CHEMBL503238 ChEMBL CHEMBL511677