KpKP13 Protein target profile

p-hydroxybenzoate hydroxylase

Accession: KP13_32162

Gene: pobA AHE46475.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GIS2

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Length 394

Pocket druggability (P2Rank · AlphaFold DB model) 0.92

Direct ligand evidence 0 62 total records

Functional annotation 1 EC 4 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 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: 1.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 97.09 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) 0.92

Structure A0A0H3GIS2

Pocket Pocket 1

Druggability (FPocket) 0.611

Structure A0A0H3GIS2

Pocket Pocket 9

ColabFold model

P2Rank 0.921 · Pocket 1

FPocket 0.585 · Pocket 10

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 48 / 4744 genomes with a hit

Prevalence 1.0%

Sequence

Primary amino-acid sequence viewer.

MKTQVAIIGAGPSGLLLGQLLHNAGIHTVILERQTPQYVLGRIRAGILESGTVDLLREAGVAQRMDAEGLVHHGVEFLFDGQRVPVALSELTDGKSVMVYGQTEVTRDLMAARAASGAPIVYGVSEVAIHDAKSDRPTITYLSEGETCRLECDFIAGCDGFHGVSRQSIPAGILQTYESVWPFGWLGLLADTPPVNPELIYAHHQRGFVLCSQRSLTRSRYYLQVPLSDKVEAWSDERFWQELKSRLPEELASRLVTGHSLEKSITPLRSFVVEPMQYGRLFLVGDAAHIVPPTGAKGLNLAASDVNYLWRILREYYHRGRSDLLAAYSQLALDRVWKGERFSWFMTRLLHDFPDQNAFDAKMQAADRRYYLGSRAGLTTIAENYVGLPTERVA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

1.14.13.2

Gene Ontology (GO)

GO:0043639 The chemical reactions and pathways resulting in the breakdown of benzoate, the anion of benzoic acid (benzenecarboxylic acid), a fungistatic compound widely used as a food preservative; it is conjugated to glycine in the liver and excreted as hippuric acid.
GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0018659 Catalysis of the reaction: 4-hydroxybenzoate + NADPH + H+ + O2 = protocatechuate + NADP+ + H2O.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
1	389	NCBIfam	TIGR02360	4-hydroxybenzoate 3-monooxygenase
1	389	InterPro	IPR012733	4-hydroxybenzoate 3-monooxygenase
73	388	Gene3D	G3DSA:3.30.9.10	-
2	329	PANTHER	PTHR43004	TRK SYSTEM POTASSIUM UPTAKE PROTEIN
293	309	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
310	328	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
4	26	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
151	166	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
278	293	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
1	388	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
1	388	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
175	275	SUPERFAMILY	SSF54373	FAD-linked reductases, C-terminal domain
2	351	Gene3D	G3DSA:3.50.50.60	-
2	351	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
2	342	Pfam	PF01494	FAD binding domain
2	342	InterPro	IPR002938	FAD-binding domain

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

0.92

Likely same site as FPocket 13 6.2 Å 21 shared residues 91% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.039

Likely same site as FPocket 9 1.8 Å 9 shared residues 100% of smaller site

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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 #9

0.611

Likely same site as P2Rank 2 1.8 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #13

0.504

Likely same site as P2Rank 1 6.2 Å 21 shared residues 91% 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

0.921

Likely same site as FPocket 9 2.9 Å 34 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.232

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Surrounding area

Pocket 3 P2Rank #3

0.06

Likely same site as FPocket 10 1.5 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.024

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Surrounding area

Pocket 5 P2Rank #5

0.016

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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 #10

0.585

Likely same site as P2Rank 3 1.5 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #9

0.413 Unusual size

Likely same site as P2Rank 1 2.9 Å 34 shared residues 92% 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_A0A0H3GIS2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_32162	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.

62 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 12 records from similar proteins

Structural ligands 11 0 loaded crystals

Measured bioactivity 1 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

APR PDB via homolog 559.3 Da · LogP -3.28 · TPSA 291.5 Open detail RCSB PDB

BHA PDB via homolog Detail RCSB PDB

DHB PDB via homolog Detail RCSB PDB

DOB PDB via homolog Detail RCSB PDB

FAS 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
APR RCSB PDB	2PHH	P00438	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BHA RCSB PDB	1PBC	P00438	153.1 Da LogP 0.67 TPSA 83.5	✓ Ro5	✓ Clean	`c1cc(c(cc1N)O)C(=O)O`
DHB RCSB PDB	6JU1	P20586	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(cc1C(=O)O)O)O`
DOB RCSB PDB	1DOD	P20586	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(c(cc1O)O)C(=O)O`
FAS RCSB PDB	1PDH	P00438	785.6 Da LogP -2.42 TPSA 362.9	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@@…`
PAB RCSB PDB	1IUS	P20586	137.1 Da LogP 0.97 TPSA 63.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)N`
PHB RCSB PDB	7ON9	C4TP09	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)O`
PSL RCSB PDB	1YKJ	P20586	176.1 Da LogP -2.08 TPSA 123.6	✓ Ro5	✓ Clean	`[O-]S(=O)(=O)OS(=O)(=O)[O-]`
RFH RCSB PDB	6C7S	Q5YTV5	839.0 Da LogP 3.15 TPSA 248.0	2 viol.	Alert	`Cc1c(c2c(c3c1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](…`
RFL RCSB PDB	1D7L	P20586	814.6 Da LogP -2.67 TPSA 366.2	3 viol.	✓ Clean	`Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]…`
RFP RCSB PDB	6BRD	F2R776	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`

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
CHEMBL130259 ChEMBL	P00438	7.23 ~58.9 nM	244.2 Da LogP 2.67 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)cc1OCc1ccccc1`

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
ZINC1245666585 ZINC	0.850	289.3 Da LogP 4.30 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC1746121 ZINC	0.850	213.2 Da LogP 2.63 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC22018837 ZINC	0.850	241.2 Da LogP 2.20 TPSA 80.4	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC389804 ZINC	0.842	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(O)cc2)cc1`
ZINC100412109 ZINC	0.739	241.3 Da LogP 3.38 TPSA 88.0	✓ Ro5	Alert	`Nc1ccc(/N=N\c2ccc(C(=O)O)cc2)cc1`
ZINC113407075 ZINC	0.739	237.3 Da LogP 2.37 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1`
ZINC127654 ZINC	0.739	229.2 Da LogP 2.76 TPSA 72.5	✓ Ro5	Alert	`Nc1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC1628139 ZINC	0.739	239.3 Da LogP 3.14 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1`
ZINC17285708 ZINC	0.739	239.3 Da LogP 3.14 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(/C=C\c2ccc(C(=O)O)cc2)cc1`
ZINC17322332 ZINC	0.739	241.3 Da LogP 3.38 TPSA 88.0	✓ Ro5	Alert	`Nc1ccc(N=Nc2ccc(C(=O)O)cc2)cc1`
ZINC1750451 ZINC	0.739	227.3 Da LogP 2.56 TPSA 63.3	✓ Ro5	Alert	`Nc1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC4707411 ZINC	0.739	241.3 Da LogP 3.38 TPSA 88.0	✓ Ro5	Alert	`Nc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC148781474 ZINC	0.727	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2O)c(O)c1`
ZINC33246180 ZINC	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC3896282 ZINC	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC392302 ZINC	0.727	230.2 Da LogP 2.88 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(O)cc2)cc1`
ZINC13084338 ZINC	0.722	242.3 Da LogP 3.27 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O)c(OCc2ccccc2)c1`
ZINC91297263 ZINC	0.722	246.2 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(F)cc1OCc1ccccc1`
ZINC1675321 ZINC	0.714	274.2 Da LogP 1.57 TPSA 115.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1`
ZINC2169206 ZINC	0.697	228.2 Da LogP 2.96 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1OCc1ccccc1`
ZINC1587804 ZINC	0.696	274.2 Da LogP 1.57 TPSA 115.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O`
ZINC289893 ZINC	0.696	278.3 Da LogP 1.92 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1`
ZINC39103 ZINC	0.696	246.2 Da LogP 1.74 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1O)c1ccc(O)cc1O`
ZINC1710961 ZINC	0.684	240.3 Da LogP 1.92 TPSA 86.2	✓ Ro5	Alert	`Nc1ccc(C(=O)C(=O)c2ccc(N)cc2)cc1`
ZINC113749473 ZINC	0.680	261.3 Da LogP 2.37 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(C#CC#Cc2ccc(C(=O)O)cc2)cc1`
ZINC439984 ZINC	0.679	258.2 Da LogP 2.03 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1ccc(O)cc1O`
ZINC114185151 ZINC	0.667	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC146669761 ZINC	0.667	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)cc1O`
ZINC2049383980 ZINC	0.667	286.3 Da LogP 3.75 TPSA 55.8	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(C(=O)O)c(OCc2ccccc2)c1`
ZINC2924369 ZINC	0.667	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC90712706 ZINC	0.667	306.4 Da LogP 4.55 TPSA 38.7	✓ Ro5	✓ Clean	`Oc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1`
ZINC95830239 ZINC	0.667	296.2 Da LogP 3.98 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(F)(F)F)cc1OCc1ccccc1`
ZINC225984 ZINC	0.654	256.3 Da LogP 2.22 TPSA 92.4	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1`
ZINC32303064 ZINC	0.654	256.3 Da LogP 2.22 TPSA 92.4	✓ Ro5	Alert	`Nc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC155329 ZINC	0.650	212.3 Da LogP 2.08 TPSA 69.1	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)c2ccc(N)cc2)cc1`
ZINC1587673 ZINC	0.650	273.2 Da LogP 2.87 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1`
ZINC35414218 ZINC	0.650	286.3 Da LogP 3.75 TPSA 55.8	✓ Ro5	✓ Clean	`CCCOc1ccc(C(=O)O)c(OCc2ccccc2)c1`
ZINC310032990 ZINC	0.649	264.2 Da LogP 3.24 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(F)cc1OCc1ccccc1`
ZINC396144916 ZINC	0.649	256.3 Da LogP 3.58 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cc(OCc2ccccc2)c(C(=O)O)cc1C`
ZINC12471554 ZINC	0.640	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)c(O)c1`
ZINC161925 ZINC	0.640	264.0 Da LogP 1.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)c(O)c1`
ZINC2048532660 ZINC	0.640	350.3 Da LogP 3.83 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)c(O)c3)cc2)cc1O`
ZINC2566180 ZINC	0.640	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(Br)c1`
ZINC3156317 ZINC	0.640	258.2 Da LogP 2.31 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccc(O)cc2)cc1`
ZINC330968 ZINC	0.640	264.0 Da LogP 1.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(I)c1`
ZINC4903179 ZINC	0.640	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccc(O)cc2)cc1`
ZINC6535079 ZINC	0.640	204.2 Da LogP 1.95 TPSA 77.8	✓ Ro5	Alert	`O=C(O)c1ccc2cc(O)c(O)cc2c1`
ZINC72107312 ZINC	0.639	244.2 Da LogP 2.67 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2ccccc2)c1O`
ZINC2026240 ZINC	0.636	225.2 Da LogP 2.33 TPSA 60.2	✓ Ro5	Alert	`Nc1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC239025565 ZINC	0.634	695.8 Da LogP 3.63 TPSA 195.0	2 viol.	Alert	`CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…`

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 A0A0H3GIS2

Chemistry

ChEMBL CHEMBL130259