KpATCC43816 Protein target profile

bacterial regulatory, luxR family protein

Accession: VK055_2292

Gene: AIK80896.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GNS7

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Length 881

Pocket druggability (P2Rank · AlphaFold DB model) 0.921

Direct ligand evidence 0 60 total records

Functional annotation 0 EC 3 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

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: 0.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 52.941 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 86.84 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) 0.921

Structure A0A0H3GNS7

Pocket Pocket 1

Druggability (FPocket) 0.899

Structure A0A0H3GNS7

Pocket Pocket 7

ColabFold model

P2Rank 0.928 · Pocket 1

FPocket 0.794 · Pocket 41

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 4 / 4744 genomes with a hit

Prevalence 0.1%

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.

MLERPRLLQLLSPVQQCRLGVVCAGAGFGKTTLLAQWHQQMVAQGERIAWLSLDEDDDDVWQFIPYLLQALRPLYADWDADFWRDMEEQKLSSSEQLLAGLINQLHYCPHDVYLIIDDFHVINDRGVYEALGYLIKHAPAALHLIIGSRFHPNLALSQLQAQDQLVEIYDRDLQFTLEETKHYFSRTVALPLSNHHAQRLQSVTEGWIAGMKIASLSAELQNDPEHLLRNMHGGTRSIARYLKEVVLDPLPEEVLDFLVKTSFLSRLNAELCNAVTGRDDSKAMLAWIERHNLFLSALDEQGYWFRYHPLLQENLRTMLQQNNDIDRKQLHELASHWFVEQKLWSEAVRHALSAGKPVHSPVQDGASAQSLAEEGDIDTLISWMHHLPPSTDPSRIDLQINLAWALAHYFHFDESRQLLDNLDQMVLHHRDDLTRSTWCKLRVVRAICEAFAENIPESLAIVQPLLAEVPCGDTWVDGLICNILSYCHVVNQRYHDALEVQQHMPSPESPLDNLFVSVYRAFIIAQCHLCQGDLGKAGWYAEKTLRQAECYTGTQSTSGATLAPLLAEIAYECQRGDSPEHLLADRLEFIDRFSPPDALSRCYTYLARQALDNDMPYEAERLLEHAQRLAVSRGWQRLQAMLLAEQVRVRLQSGNFTGAEQLQRQLEQMAASFRMDAEHPCQRAIVMSASLSRSRLLLARGQAPQACVLLAEMVSDHESRGDGLTAARLRTLWSLALWNSGKSAAARTTFQPVVQLAEQQHLTGLFLDAGDTLQPLLIGMNESSSACKEKGGVHEPWADKRAPADGTPFNSGSPDIPGELSEREFQILQLIAEGQMNKEIARSLAISAETVKWHIKNIYAKLKVNSRTQAMSRALEMKLLD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 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:0005515 Binding to a protein.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
834	850	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
850	862	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
850	862	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
820	834	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
820	834	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
834	850	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
3	159	Gene3D	G3DSA:3.40.50.300	-
3	159	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
815	880	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
815	880	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
5	186	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
5	186	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
817	874	SMART	SM00421	luxrmega5
817	874	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
814	881	Gene3D	G3DSA:1.10.10.10	-
814	881	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
834	861	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
834	861	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
820	872	Pfam	PF00196	Bacterial regulatory proteins, luxR family
820	872	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
428	790	Gene3D	G3DSA:1.25.40.10	Tetratricopeptide repeat domain
428	790	InterPro	IPR011990	Tetratricopeptide-like helical domain superfamily
443	778	Pfam	PF17874	MalT-like TPR region
443	778	InterPro	IPR041617	MalT-like TPR region
540	879	PANTHER	PTHR44688	-
813	878	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
813	878	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
820	876	CDD	cd06170	LuxR_C_like
820	876	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

0.921

Likely same site as FPocket 7 5.6 Å 30 shared residues 97% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.516

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Surrounding area

Pocket 3 P2Rank #3

0.35

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Surrounding area

Pocket 4 P2Rank #4

0.17

Likely same site as FPocket 32 1.0 Å 12 shared residues 86% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.146

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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 #7

0.899 Unusual size

Likely same site as P2Rank 1 5.6 Å 30 shared residues 97% of smaller site

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Surrounding area

Pocket 2 FPocket #32

0.407

Likely same site as P2Rank 4 1.0 Å 12 shared residues 86% 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

0.928

Likely same site as FPocket 1 1.7 Å 22 shared residues 81% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.249

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Surrounding area

Pocket 3 P2Rank #3

0.245

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Surrounding area

Pocket 4 P2Rank #4

0.142

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Surrounding area

Pocket 5 P2Rank #5

0.13

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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 #41

0.794 Unusual size

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Surrounding area

Pocket 2 FPocket #34

0.455 Unusual size

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Surrounding area

Pocket 3 FPocket #29

0.332

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Surrounding area

Pocket 4 FPocket #1

0.318 Unusual size

Likely same site as P2Rank 1 1.7 Å 22 shared residues 81% 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_A0A0H3GNS7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2292	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.

60 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

BEZ PDB via homolog 122.1 Da · LogP 1.38 · TPSA 37.3 Open detail RCSB PDB

HL0 PDB via homolog Detail RCSB PDB

HL6 PDB via homolog Detail RCSB PDB

HLC PDB via homolog Detail RCSB PDB

HTF 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
BEZ RCSB PDB	1HZ4	P06993	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
HL0 RCSB PDB	3QP4	D3W065	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
HL6 RCSB PDB	3QP1	D3W065	199.2 Da LogP 1.00 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCOC1=O`
HLC RCSB PDB	3QP5	D3W065	297.7 Da LogP 1.93 TPSA 64.6	✓ Ro5	✓ Clean	`c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl`
HTF RCSB PDB	3QP2	D3W065	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=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
CHEMBL1823953 ChEMBL	D3W065	6.42 ~380.2 nM	297.7 Da LogP 1.93 TPSA 64.6	✓ Ro5	✓ Clean	`O=C(CCCOc1ccc(Cl)cc1)NC1CCOC1=O`
CHEMBL3740822 ChEMBL	D3W065	—	172.2 Da LogP 0.27 TPSA 58.6	✓ Ro5	✓ Clean	`CCCC(=O)NN1CCOC1=O`
CHEMBL3742268 ChEMBL	D3W065	—	298.4 Da LogP 2.57 TPSA 75.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NN1CCOC1=O`
HL4 ChEMBL	D3W065	—	171.2 Da LogP 0.22 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC(=O)N[C@H]1CCOC1=O`
OHN ChEMBL	D3W065	—	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)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
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`
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`
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`
ZINC85891448 ZINC	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64859423 ZINC	0.872	337.5 Da LogP 4.68 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC27647307 ZINC	0.825	309.5 Da LogP 3.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC3269660 ZINC	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC135816904 ZINC	0.821	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084200 ZINC	0.821	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084239 ZINC	0.821	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146039 ZINC	0.821	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043 ZINC	0.821	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477 ZINC	0.821	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658 ZINC	0.821	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC45789166 ZINC	0.821	255.3 Da LogP 1.35 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CCC(=O)N[C@H]1CCOC1=O`
ZINC8436849 ZINC	0.821	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851 ZINC	0.821	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC57382 ZINC	0.800	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6220 ZINC	0.800	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC4102231 ZINC	0.795	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6397039 ZINC	0.795	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC2504355 ZINC	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC64859369 ZINC	0.750	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC83811844 ZINC	0.737	229.2 Da LogP 0.06 TPSA 92.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)N[C@H]1CCOC1=O`
ZINC100165428 ZINC	0.711	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764670 ZINC	0.711	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC95704995 ZINC	0.711	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC59124892 ZINC	0.700	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`O=CCCCCC(=O)N[C@H]1CCOC1=O`
ZINC1672966 ZINC	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267 ZINC	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC100295683 ZINC	0.682	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC101239737 ZINC	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101239738 ZINC	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC103636972 ZINC	0.682	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC42764622 ZINC	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](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 A0A0H3GNS7

Chemistry

ChEMBL CHEMBL1823953 ChEMBL CHEMBL3740822 ChEMBL CHEMBL3742268 ChEMBL HL4 ChEMBL OHN