KpATCC43816 Protein target profile

3-octaprenyl-4-hydroxybenzoate decarboxylase

Accession: VK055_3138

Gene: AIK81710.1 ubiD 3D evidence: AlphaFold DB model + ColabFold model Metabolism 4 reactions UniProt A0A0H3GKH2

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Length 491

Pocket druggability (P2Rank · AlphaFold DB model) 0.869

Metabolic reactions 4

Chokepoint No

Direct ligand evidence 0 72 total records

Functional annotation 1 EC 6 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

Central metabolic position More central than 90.7% of genes in this genome. No isoenzyme backup detected Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set. 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. 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: 3.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 96.115 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 93.59 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) 0.869

Structure A0A0H3GKH2

Pocket Pocket 1

Druggability (FPocket) 0.578

Structure A0A0H3GKH2

Pocket Pocket 17

ColabFold model

P2Rank 0.84 · Pocket 1

FPocket 0.371 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 157 / 4744 genomes with a hit

Prevalence 3.3%

Metabolic context

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

Explore metabolic network

Metabolic context: more central than 90.7% of genes in this genome, no human homolog detected.

Relative network centrality 90.7% more central than 90.7% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MKYHDLRDFLTLLEQQGELKRITLPVDPHLEITEIADRTLRAGGPALLFENPKGYTMPVLCNLFGTPRRVALGMGQEDVSSLREVGKLLAFLKEPEPPKGFRDLFDKLPQFKQVLNMPTKRLRGAPCQQKIIQGDDVDLNKIPIMTCWPEDAAPLITWGLTVTRGPHKERQNLGIYRQQLIGKNKLIMRWLSHRGGALDFQEWCAARPGERFPVSVALGADPATILGAVTPVPDTLSEYAFAGLLRGTKTEVVKCVSNDLEVPASAEIVLEGYIEAGEMAPEGPYGDHTGYYNEVDQFPVFTVTHITQREDAIYHSTYTGRPPDEPAVLGVALNEVFVPILQKQFPEIVDFYLPPEGCSYRLAVVTMKKQYAGHAKRVMMGVWSFLRQFMYTKFVIVCDDDVNARDWNDVIWAITTRMDPARDTVLVENTPIDYLDFASPVSGLGSKMGLDATNKWPGETQREWGRPIKKDPAVTARIDAIWDELAIFKQQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

4.1.1.98

Gene Ontology (GO)

GO:0008694 Catalysis of the reaction: a 4-hydroxy-3-(all-trans-polyprenyl)benzoate + H+ = a 2-(all-trans-polyprenyl)phenol + CO2.
GO:0016831 Catalysis of the nonhydrolytic addition or removal of a carboxyl group to or from a compound.
GO:0006744 The chemical reactions and pathways resulting in the formation of ubiquinone, a lipid-soluble electron-transporting coenzyme.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0046872 Binding to a metal ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
337	454	FunFam	G3DSA:3.40.1670.10:FF:000001	3-octaprenyl-4-hydroxybenzoate carboxy-lyase
1	485	PANTHER	PTHR30108	3-OCTAPRENYL-4-HYDROXYBENZOATE CARBOXY-LYASE-RELATED
1	485	InterPro	IPR002830	UbiD decarboxylyase family
337	454	Gene3D	G3DSA:3.40.1670.10	-
1	487	Hamap	MF_01636	3-octaprenyl-4-hydroxybenzoate carboxy-lyase [ubiD].
1	487	InterPro	IPR023677	UbiD decarboxylyase, bacteria
11	431	Pfam	PF01977	3-octaprenyl-4-hydroxybenzoate carboxy-lyase
11	431	InterPro	IPR002830	UbiD decarboxylyase family
3	322	SUPERFAMILY	SSF50475	FMN-binding split barrel
455	491	Gene3D	G3DSA:1.20.5.570	Single helix bin
455	491	FunFam	G3DSA:1.20.5.570:FF:000001	3-octaprenyl-4-hydroxybenzoate carboxy-lyase
323	486	SUPERFAMILY	SSF143968	UbiD C-terminal domain-like
6	455	NCBIfam	TIGR00148	UbiD family decarboxylase
6	455	InterPro	IPR002830	UbiD decarboxylyase family

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

0.869

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Surrounding area

Pocket 2 P2Rank #2

0.303

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Surrounding area

Pocket 3 P2Rank #3

0.053

Likely same site as FPocket 7 5.4 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.039

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Surrounding area

Pocket 5 P2Rank #5

0.029

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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 #17

0.578

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Surrounding area

Pocket 2 FPocket #7

0.343

Likely same site as P2Rank 3 5.4 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #6

0.211

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Surrounding area

Residue sets

UniProt: Active site:287-287 Proton donor

UniProt: Binding site:172-172

UniProt: Binding site:175-177

UniProt: Binding site:189-191

UniProt: Binding site:194-195

UniProt: Binding site:238-238

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.84

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Surrounding area

Pocket 2 P2Rank #2

0.15

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Surrounding area

Pocket 3 P2Rank #3

0.058

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Surrounding area

Pocket 4 P2Rank #4

0.05

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Surrounding area

Pocket 5 P2Rank #5

0.04

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Surrounding area

Residue sets

UniProt: Active site:287-287 Proton donor

UniProt: Binding site:172-172

UniProt: Binding site:175-177

UniProt: Binding site:189-191

UniProt: Binding site:194-195

UniProt: Binding site:238-238

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_A0A0H3GKH2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3138	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.

72 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 22 records from similar proteins

Structural ligands 22 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

4LU PDB via homolog 525.5 Da · LogP -0.09 · TPSA 199.4 Open detail RCSB PDB

4LV PDB via homolog Detail RCSB PDB

4LW PDB via homolog Detail RCSB PDB

4M4 PDB via homolog Detail RCSB PDB

4MJ 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
4LU RCSB PDB	5M1D	P0AAB4	525.5 Da LogP -0.09 TPSA 199.4	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(CC=[N+]3C4=C(N2C[C@@H]([C@@H]([…`
4LV RCSB PDB	4ZA7	A2QHE5	162.2 Da LogP 2.17 TPSA 37.3	✓ Ro5	✓ Clean	`C/C(=C\c1ccccc1)/C(=O)O`
4LW RCSB PDB	6R2R	A2QHE5	166.2 Da LogP 2.08 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)/C=C(/C(=O)O)\F`
4M4 RCSB PDB	4ZAA	A2QHE5	150.2 Da LogP 2.04 TPSA 29.5	✓ Ro5	✓ Clean	`COc1cc(ccc1O)C=C`
4MJ RCSB PDB	4ZA9	A2QHE5	644.6 Da LogP 1.32 TPSA 216.7	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H](…`
4VP RCSB PDB	4S13	Q03034	120.2 Da LogP 2.04 TPSA 20.2	✓ Ro5	✓ Clean	`C=Cc1ccc(cc1)O`
7D9 RCSB PDB	5M1E	P0AAB5	606.5 Da LogP -0.64 TPSA 254.0	3 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H](…`
BYN RCSB PDB	6EVD	A2QHE5	542.5 Da LogP -0.13 TPSA 220.1	3 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H](…`
CO2 RCSB PDB	4ZAA	A2QHE5	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
F5C RCSB PDB	4ZA8	A2QHE5	238.1 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\c1c(c(c(c(c1F)F)F)F)F`
FZZ RCSB PDB	4ZA5	A2QHE5	524.5 Da LogP 0.54 TPSA 209.0	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(CC3=NC4=C(N2C[C@@H]([C@@H]([C@@…`
JQ8 RCSB PDB	6R2T	A2QHE5	146.1 Da LogP 1.12 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C#CC(=O)O`
JQH RCSB PDB	6R33	A2QHE5	626.6 Da LogP 1.66 TPSA 192.5	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4)c6cccc…`
JQK RCSB PDB	6R3F	A2QHE5	630.6 Da LogP 2.56 TPSA 199.9	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H](…`
JQQ RCSB PDB	6R3G	A2QHE5	648.6 Da LogP 2.50 TPSA 199.9	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H](…`
JQZ RCSB PDB	6R32	A2QHE5	—	—	—	`CC1=CC2=[N](C3=C4(C(=C([C@H]5[N]4=C2C(=C1C)C(C5…`
JRH RCSB PDB	6R3J	A2QHE5	566.5 Da LogP 0.60 TPSA 192.5	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)C)…`
JRK RCSB PDB	6R3N	A2QHE5	608.5 Da LogP -0.03 TPSA 229.8	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4C(=O)O)…`
JRN RCSB PDB	6R3I	A2QHE5	720.6 Da LogP 1.30 TPSA 200.9	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@H]([n+]3c4c([n+]2C[C@@H]([C…`
JSH RCSB PDB	6R3L	A2QHE5	628.6 Da LogP 1.75 TPSA 192.5	2 viol.	✓ Clean	`Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)c6…`
SYN RCSB PDB	6R3L	A2QHE5	104.2 Da LogP 2.33 TPSA 0.0	✓ Ro5	✓ Clean	`C=Cc1ccccc1`
TCA RCSB PDB	6R2P	A2QHE5	148.2 Da LogP 1.78 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)\C=C\C(=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).

No ChEMBL hits found through similar proteins.

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
ZINC12342729 ZINC	1.000	238.1 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1c(F)c(F)c(F)c(F)c1F`
ZINC4481119 ZINC	1.000	238.1 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C=C\c1c(F)c(F)c(F)c(F)c1F`
ZINC16951469 ZINC	0.800	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C=C\c1ccc(/C=C\C(=O)O)cc1`
ZINC1857742971 ZINC	0.800	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C=Cc1ccc(C=CC(=O)O)cc1`
ZINC225518 ZINC	0.800	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc(/C=C/C(=O)O)cc1`
ZINC4972290 ZINC	0.800	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C=C\c1ccc(/C=C/C(=O)O)cc1`
ZINC153711 ZINC	0.750	224.3 Da LogP 3.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc(-c2ccccc2)cc1`
ZINC20232541 ZINC	0.750	224.3 Da LogP 3.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C=C\c1ccc(-c2ccccc2)cc1`
ZINC2053466799 ZINC	0.750	224.3 Da LogP 3.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)C=Cc1ccc(-c2ccccc2)cc1`
ZINC5282356 ZINC	0.750	262.4 Da LogP 4.76 TPSA 17.1	✓ Ro5	✓ Clean	`C/C(=C\c1ccccc1)C(=O)/C(C)=C/c1ccccc1`
ZINC2053483728 ZINC	0.739	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C=Cc1cccc(C=CC(=O)O)c1`
ZINC242770 ZINC	0.739	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1cccc(/C=C/C(=O)O)c1`
ZINC6191548 ZINC	0.739	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C=C\c1cccc(/C=C/C(=O)O)c1`
ZINC6191549 ZINC	0.739	218.2 Da LogP 1.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C=C\c1cccc(/C=C\C(=O)O)c1`
ZINC84496209 ZINC	0.739	222.2 Da LogP 2.79 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)C#Cc1ccc(-c2ccccc2)cc1`
ZINC12358705 ZINC	0.727	234.3 Da LogP 3.98 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1)C=Cc1ccccc1`
ZINC1504183 ZINC	0.727	234.3 Da LogP 3.98 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)/C=C/c1ccccc1`
ZINC16991034 ZINC	0.727	262.3 Da LogP 3.55 TPSA 34.1	✓ Ro5	Alert	`O=C(/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1`
ZINC1857524274 ZINC	0.727	234.3 Da LogP 3.98 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(C=Cc1ccccc1)/C=C\c1ccccc1`
ZINC29786395 ZINC	0.727	234.3 Da LogP 3.98 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)/C=C\c1ccccc1`
ZINC31636707 ZINC	0.727	262.3 Da LogP 3.55 TPSA 34.1	✓ Ro5	Alert	`O=C(/C=C\c1ccccc1)C(=O)/C=C\c1ccccc1`
ZINC3844946 ZINC	0.727	214.2 Da LogP 0.56 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C#Cc1cccc(C#CC(=O)O)c1`
ZINC4721555 ZINC	0.727	262.3 Da LogP 3.55 TPSA 34.1	✓ Ro5	Alert	`O=C(/C=C\c1ccccc1)C(=O)/C=C/c1ccccc1`
ZINC5014573 ZINC	0.727	234.3 Da LogP 3.98 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)/C=C/c1ccccc1`
ZINC185070 ZINC	0.714	272.3 Da LogP 3.29 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC3184478 ZINC	0.714	230.3 Da LogP 2.66 TPSA 17.1	✓ Ro5	Alert	`O=C(C#Cc1ccccc1)C#Cc1ccccc1`
ZINC34530182 ZINC	0.696	294.3 Da LogP 3.55 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1`
ZINC44201139 ZINC	0.680	220.1 Da LogP 2.34 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1c(F)c(F)cc(F)c1F`
ZINC1651125 ZINC	0.667	276.3 Da LogP 3.94 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)CC(=O)/C=C/c1ccccc1`
ZINC1857776708 ZINC	0.667	224.3 Da LogP 3.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)C=Cc1cccc(-c2ccccc2)c1`
ZINC1927726910 ZINC	0.667	288.1 Da LogP 2.78 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=Cc1ccc(I)cc1)C(=O)O`
ZINC196664 ZINC	0.667	250.1 Da LogP 2.35 TPSA 46.5	✓ Ro5	✓ Clean	`COc1c(F)c(F)c(/C=C/C(=O)O)c(F)c1F`
ZINC21950987 ZINC	0.667	224.3 Da LogP 3.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1cccc(-c2ccccc2)c1`
ZINC2577965 ZINC	0.667	240.3 Da LogP 3.58 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)/C=C/c1ccc(Oc2ccccc2)cc1`
ZINC31872164 ZINC	0.667	276.3 Da LogP 3.94 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)CC(=O)/C=C\c1ccccc1`
ZINC31872166 ZINC	0.667	276.3 Da LogP 3.94 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)CC(=O)/C=C/c1ccccc1`
ZINC3848644 ZINC	0.667	288.1 Da LogP 2.78 TPSA 37.3	✓ Ro5	✓ Clean	`C/C(=C/c1ccc(I)cc1)C(=O)O`
ZINC5045937 ZINC	0.667	222.3 Da LogP 3.97 TPSA 17.1	✓ Ro5	✓ Clean	`C/C(=C/c1ccccc1)C(=O)c1ccccc1`
ZINC5203159 ZINC	0.667	222.3 Da LogP 3.97 TPSA 17.1	✓ Ro5	✓ Clean	`C/C(=C\c1ccccc1)C(=O)c1ccccc1`
ZINC5479866 ZINC	0.667	288.1 Da LogP 2.78 TPSA 37.3	✓ Ro5	✓ Clean	`C/C(=C\c1ccc(I)cc1)C(=O)O`
ZINC86722755 ZINC	0.667	245.0 Da LogP 2.84 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C(F)=C/c1ccc(Br)cc1`
ZINC4529040 ZINC	0.655	241.1 Da LogP 2.94 TPSA 37.3	✓ Ro5	✓ Clean	`C/C(=C\c1cccc(Br)c1)C(=O)O`
ZINC1635826 ZINC	0.645	300.3 Da LogP 2.57 TPSA 83.6	✓ Ro5	Alert	`COc1cc(/C=N/N=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC16997495 ZINC	0.645	300.3 Da LogP 2.57 TPSA 83.6	✓ Ro5	Alert	`COc1cc(/C=N\N=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC254438868 ZINC	0.645	300.3 Da LogP 2.57 TPSA 83.6	✓ Ro5	Alert	`COc1cc(C=NN=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC5022931 ZINC	0.645	300.3 Da LogP 2.57 TPSA 83.6	✓ Ro5	Alert	`COc1cc(/C=N\N=C\c2ccc(O)c(OC)c2)ccc1O`
ZINC11976050 ZINC	0.643	218.3 Da LogP 3.47 TPSA 37.3	✓ Ro5	✓ Clean	`C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)O`
ZINC12349443 ZINC	0.640	208.3 Da LogP 3.58 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)c1ccccc1`
ZINC20231841 ZINC	0.640	274.1 Da LogP 2.39 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)/C=C\c1ccc(I)cc1`
ZINC38139289 ZINC	0.640	208.3 Da LogP 3.58 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)c1ccccc1`

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 A0A0H3GKH2

Pathways

KEGG R04986 BioCyc 3-OCTAPRENYL-4-OHBENZOATE-DECARBOX-RXN BioCyc RXN-9223 BioCyc RXN-9238 BioCyc RXN-9231