KpKP13 Protein target profile

Chorismate synthase

Accession: KP13_01038

Gene: aroC AHE43434.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GWE8

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Length 361

Pocket druggability (P2Rank · AlphaFold DB model) 0.946

Direct ligand evidence 0 64 total records

Functional annotation 1 EC 6 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

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. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

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: 9.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 90.859 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 94.25 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) 0.946

Structure A0A0H3GWE8

Pocket Pocket 1

Druggability (FPocket) 0.319

Structure A0A0H3GWE8

Pocket Pocket 1

ColabFold model

P2Rank 0.94 · Pocket 1

FPocket 0.446 · Pocket 7

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 471 / 4744 genomes with a hit

Prevalence 9.9%

Sequence

Primary amino-acid sequence viewer.

MAGNTIGQLFRVTTFGESHGLALGCIVDGVPPGIPLTEADLQHDLDRRRPGTSRYTTQRREPDQVKILSGVFEGVTTGTSIGLLIENTDQRSQDYGAIKDLFRPGHADYTYEQKYGLRDYRGGGRSSARETAMRVAAGAIAKKYLAVKFGIVIRGCLTQMGNIPLAIKDWDQVEQNPFFCPDPDKIDALDELMRGLKKEGDSIGAKVTVVADGVPPGLGEPVFDRLDADIAHALMSINAVKGVEIGDGFEVVKLRGSENRDEITKAGFQSNHAGGILGGISSGQQIVANIALKPTSSITVPGHTINRFGEEVEMITKGRHDPCVGIRAVPIAEAMLAIVLMDHFMRQRAQNGDVTTTIPRW

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

4.2.3.5

Gene Ontology (GO)

GO:0004107 Catalysis of the reaction: 5-O-(1-carboxyvinyl)-3-phosphoshikimate = chorismate + phosphate.
GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents.
GO:0009423 The chemical reactions and pathways resulting in the formation of the unsymmetrical ether derived from phosphoenolpyruvate and 5-phosphoshikimic acid formed as an intermediate in the biosynthesis of aromatic amino acids and many other compounds.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
10	345	Pfam	PF01264	Chorismate synthase
10	345	InterPro	IPR000453	Chorismate synthase
10	350	NCBIfam	TIGR00033	chorismate synthase
10	350	InterPro	IPR000453	Chorismate synthase
124	140	ProSitePatterns	PS00788	Chorismate synthase signature 2.
124	140	InterPro	IPR020541	Chorismate synthase, conserved site
4	354	PANTHER	PTHR21085	CHORISMATE SYNTHASE
4	354	InterPro	IPR000453	Chorismate synthase
1	361	FunFam	G3DSA:3.60.150.10:FF:000001	Chorismate synthase
10	343	CDD	cd07304	Chorismate_synthase
10	343	InterPro	IPR000453	Chorismate synthase
10	352	Hamap	MF_00300	Chorismate synthase [aroC].
10	352	InterPro	IPR000453	Chorismate synthase
16	31	ProSitePatterns	PS00787	Chorismate synthase signature 1.
16	31	InterPro	IPR020541	Chorismate synthase, conserved site
1	360	Gene3D	G3DSA:3.60.150.10	Chorismate synthase AroC
1	360	InterPro	IPR035904	Chorismate synthase AroC superfamily
3	360	PIRSF	PIRSF001456	Chorismate_synth
3	360	InterPro	IPR000453	Chorismate synthase
319	335	ProSitePatterns	PS00789	Chorismate synthase signature 3.
319	335	InterPro	IPR020541	Chorismate synthase, conserved site
4	352	SUPERFAMILY	SSF103263	Chorismate synthase, AroC
4	352	InterPro	IPR035904	Chorismate synthase AroC 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

0.946

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Surrounding area

Pocket 2 P2Rank #2

0.092

Likely same site as FPocket 9 1.0 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.048

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Surrounding area

Pocket 4 P2Rank #4

0.021

Likely same site as FPocket 1 1.3 Å 13 shared residues 100% of smaller site

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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

0.319 Unusual size

Likely same site as P2Rank 4 1.3 Å 13 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #19

0.225

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Surrounding area

Pocket 3 FPocket #9

0.217

Likely same site as P2Rank 2 1.0 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 4 FPocket #24

0.211

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Surrounding area

Residue sets

UniProt: Binding site:125-127

UniProt: Binding site:238-239

UniProt: Binding site:278-278

UniProt: Binding site:293-297

UniProt: Binding site:319-319

UniProt: Binding site:48-48

UniProt: Binding site:54-54

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.94

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Surrounding area

Pocket 2 P2Rank #2

0.048

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Surrounding area

Pocket 3 P2Rank #3

0.005

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Surrounding area

Pocket 4 P2Rank #4

0.004

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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_A0A0H3GWE8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01038	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.

64 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 14 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 11 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

EPS PDB via homolog 324.2 Da · LogP -0.78 · TPSA 170.8 Open detail RCSB PDB

NCA PDB via homolog Detail RCSB PDB

TLA PDB via homolog Detail RCSB PDB

CHEMBL335191 ChEMBL via homolog · pchembl 6.66 (~218.8 nM) Detail ChEMBL

CHEMBL135231 ChEMBL via homolog · pchembl 6.50 (~316.2 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
EPS RCSB PDB	1QXO	P0A2Y6	324.2 Da LogP -0.78 TPSA 170.8	✓ Ro5	✓ Clean	`C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)…`
NCA RCSB PDB	2QHF	P9WPY1	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
TLA RCSB PDB	4O90	D0C7F3	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)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
CHEMBL335191 ChEMBL	P0A2Y6	6.66 ~218.8 nM	356.4 Da LogP 3.99 TPSA 96.2	✓ Ro5	Alert	`CCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL135231 ChEMBL	P0A2Y6	6.50 ~316.2 nM	370.4 Da LogP 4.38 TPSA 96.2	✓ Ro5	Alert	`CCCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL133135 ChEMBL	P0A2Y6	6.35 ~446.7 nM	342.3 Da LogP 3.60 TPSA 96.2	✓ Ro5	Alert	`CCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL135230 ChEMBL	P0A2Y6	6.29 ~512.9 nM	328.3 Da LogP 3.21 TPSA 96.2	✓ Ro5	Alert	`CCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL132701 ChEMBL	P0A2Y6	6.24 ~575.4 nM	342.3 Da LogP 3.45 TPSA 96.2	✓ Ro5	Alert	`CC(C)COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL135541 ChEMBL	P0A2Y6	6.19 ~645.7 nM	400.4 Da LogP 3.14 TPSA 122.5	✓ Ro5	Alert	`CCOC(=O)CCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O…`
CHEMBL134100 ChEMBL	P0A2Y6	6.10 ~794.3 nM	270.2 Da LogP 2.42 TPSA 87.0	✓ Ro5	Alert	`O=C1/C(=C\c2ccccc2O)Oc2c1ccc(O)c2O`
CHEMBL134761 ChEMBL	P0A2Y6	6.10 ~794.3 nM	300.3 Da LogP 2.43 TPSA 96.2	✓ Ro5	Alert	`COc1cccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c1O`
CHEMBL336984 ChEMBL	P0A2Y6	6.07 ~851.1 nM	358.3 Da LogP 2.57 TPSA 116.5	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(OCCCCO)cc2O)Oc2c1ccc(O)c2O`
CHEMBL132705 ChEMBL	P0A2Y6	6.00 ~1.0 µM	328.3 Da LogP 3.21 TPSA 96.2	✓ Ro5	Alert	`CC(C)Oc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL336641 ChEMBL	P0A2Y6	6.00 ~1.0 µM	376.4 Da LogP 4.00 TPSA 96.2	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(OCc3ccccc3)cc2O)Oc2c1ccc(O)c2O`

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
ZINC72238401 ZINC	0.816	272.2 Da LogP 2.85 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2O`
ZINC1592410 ZINC	0.708	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC12359024 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC26461501 ZINC	0.680	312.3 Da LogP 3.33 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c1OC`
ZINC26461466 ZINC	0.673	282.3 Da LogP 3.33 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccccc1/C=C1\Oc2c(ccc(O)c2C)C1=O`
ZINC16718957 ZINC	0.660	284.3 Da LogP 2.72 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cccc(/C=C2/Oc3cc(O)ccc3C2=O)c1O`
ZINC3870237 ZINC	0.659	254.1 Da LogP -1.40 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1`
ZINC32501378 ZINC	0.653	314.3 Da LogP 2.73 TPSA 85.2	✓ Ro5	Alert	`COc1ccc(/C=C2\Oc3c(ccc(O)c3O)C2=O)cc1OC`
ZINC116431 ZINC	0.636	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)c2cccnc2)cc1`
ZINC14725429 ZINC	0.634	286.2 Da LogP 2.13 TPSA 107.2	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O`
ZINC72238411 ZINC	0.628	260.3 Da LogP 2.78 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2cccs2)Oc2c1ccc(O)c2O`
ZINC4108033 ZINC	0.627	284.3 Da LogP 2.72 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cccc(/C=C2\Oc3ccc(O)cc3C2=O)c1O`
ZINC13487310 ZINC	0.619	272.2 Da LogP 2.85 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2O`
ZINC10030294 ZINC	0.618	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)c2cccnc2)c1`
ZINC8379324 ZINC	0.618	284.3 Da LogP 0.53 TPSA 128.2	✓ Ro5	✓ Clean	`NC(=O)c1cc(NC(=O)c2cccnc2)cc(C(N)=O)c1`
ZINC14443221 ZINC	0.615	238.2 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccccc2O)Oc2ccccc21`
ZINC26461460 ZINC	0.614	270.3 Da LogP 3.46 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1c(O)ccc2c1O/C(=C\c1ccccc1F)C2=O`
ZINC100083979 ZINC	0.607	226.2 Da LogP 1.93 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1cccnc1`
ZINC20610608 ZINC	0.607	355.4 Da LogP 3.09 TPSA 68.2	✓ Ro5	Alert	`COc1cccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)c1OC`
ZINC95951757 ZINC	0.607	240.3 Da LogP 0.50 TPSA 102.5	✓ Ro5	✓ Clean	`N/C(=N\N=C(/N)c1cccnc1)c1cccnc1`
ZINC13653597 ZINC	0.600	325.4 Da LogP 3.08 TPSA 59.0	✓ Ro5	Alert	`COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O`
ZINC1698713 ZINC	0.600	272.3 Da LogP 1.49 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCOC(=O)c1cccnc1)c1cccnc1`
ZINC36065966 ZINC	0.600	325.4 Da LogP 3.08 TPSA 59.0	✓ Ro5	Alert	`COc1ccccc1/C=C1/Oc2c(ccc(O)c2CN(C)C)C1=O`
ZINC72238404 ZINC	0.600	272.2 Da LogP 2.85 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2cccc(F)c2)Oc2c1ccc(O)c2O`
ZINC935987 ZINC	0.595	254.2 Da LogP 2.71 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1/C(=C\c2ccccc2O)Oc2cc(O)ccc21`
ZINC1560405156 ZINC	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O`
ZINC1560405157 ZINC	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O`
ZINC138692545 ZINC	0.586	252.3 Da LogP 1.93 TPSA 72.8	✓ Ro5	✓ Clean	`CCOC(=O)CCCOc1ccc(C=O)c(O)c1`
ZINC20611293 ZINC	0.586	383.4 Da LogP 3.87 TPSA 68.2	✓ Ro5	Alert	`CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1OC)C2=O`
ZINC20624382 ZINC	0.579	353.4 Da LogP 3.86 TPSA 59.0	✓ Ro5	Alert	`CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1OC)C2=O`
ZINC85783 ZINC	0.578	297.3 Da LogP 2.78 TPSA 70.0	✓ Ro5	Alert	`CN(C)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1`
ZINC1676033 ZINC	0.577	298.3 Da LogP 3.03 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(/C=C2/Oc3c(OC)cccc3C2=O)ccc1O`
ZINC17302192 ZINC	0.577	298.3 Da LogP 3.03 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(/C=C2\Oc3c(OC)cccc3C2=O)ccc1O`
ZINC100077468 ZINC	0.567	225.2 Da LogP 2.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1ccccc1`
ZINC20611362 ZINC	0.567	381.4 Da LogP 3.62 TPSA 68.2	✓ Ro5	Alert	`COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)c1OC`
ZINC20648429 ZINC	0.567	411.5 Da LogP 4.65 TPSA 68.2	✓ Ro5	Alert	`CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1OC)C2=O`
ZINC101814612 ZINC	0.563	225.2 Da LogP 2.86 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(\O)c1cccnc1)c1ccccc1`
ZINC1997173 ZINC	0.563	286.3 Da LogP 1.88 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCCOC(=O)c1cccnc1)c1cccnc1`
ZINC13655607 ZINC	0.559	381.5 Da LogP 4.64 TPSA 59.0	✓ Ro5	Alert	`CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1OC)C2=O`
ZINC20624283 ZINC	0.559	351.4 Da LogP 3.61 TPSA 59.0	✓ Ro5	Alert	`COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCCC2)C1=O`
ZINC489656 ZINC	0.558	254.2 Da LogP 2.71 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccccc2O)Oc2ccc(O)cc21`
ZINC20611576 ZINC	0.557	409.5 Da LogP 4.40 TPSA 68.2	✓ Ro5	Alert	`COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c1OC`

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 A0A0H3GWE8

Chemistry

ChEMBL CHEMBL335191 ChEMBL CHEMBL135231 ChEMBL CHEMBL133135 ChEMBL CHEMBL135230 ChEMBL CHEMBL132701 ChEMBL CHEMBL135541 ChEMBL CHEMBL134100 ChEMBL CHEMBL134761 ChEMBL CHEMBL336984 ChEMBL CHEMBL132705 ChEMBL CHEMBL336641