Genome KpATCC43816

Protein target profile

aidB

Accession: VK055_2882

Gene: AIK81472.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GH98

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Length 545

Pocket druggability (P2Rank) 0.932

Direct ligand evidence 0 65 total records

Functional annotation 0 EC 2 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.93. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 15 structural and 0 bioactivity records.

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: Hit
Human identity (%): 29.67 Lower values reduce human off-target concern.
Human E-value: 5.25e-14
Gut microbiome similarity: 2.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 46.018 Higher values support similarity to known essential genes.
DEG E-value: 2.27e-131 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.64 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) 0.932

Structure A0A0H3GH98

Pocket Pocket 1

Druggability (FPocket) 0.981

Structure A0A0H3GH98

Pocket Pocket 1

ColabFold model

P2Rank 0.937 · Pocket 1

FPocket 0.952 · Pocket 3

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 95 / 4744 genomes with a hit

Prevalence 2.0%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GH98

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.

MHWQTHTVFNQPTPLNNSNLFLSDTALREAVVREGAGWDGDLLASIGQQLGTAESLELGRLANSNPPELLRYDATGARLDDVRFHPAWHLLMQGLCANRVHNLAWQEDAREGAFVARAARFLLHAQVEAGTLCPITMTFAATPLLQHALPAPFRDWLSPLLSDRYDPHLAPGGQKRGLLIGMGMTEKQGGSDVLSNTTRAEKTAEGFYRLVGHKWFFSVPQSDAHLVLAQAPTGLSCFFVPRLLPDGQRNGVRLERLKEKLGNRSNASSEVEFYEACGWLVGDEGDGVRQILRMGGLTRFDCALGSHALMRRAFSVALYHALQRQAFGKNLVEQPMMRQLLGQMALRLEGQTAFLFRLARAWDRRDDARESAWARLFTPAAKFAICKAGIPFVAEAMEVLGGIGYCEESELPRLYREMPVNSIWEGSGNIMCLDVMRVLSKQPAAMELLAAECAEVKGQNRHLNRAWRQLQQLLKRPAEEQGREIARLVYRLGAGAQMLRHASPPLAEAWCRMMLDTRGGIRLDAPTLDDLLLRAMGRGRQAPQA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0003995 Catalysis of the reaction: a 2,3-saturated acyl-CoA + H+ oxidized [electron-transfer flavoprotein] = a (2E)-enoyl-CoA + reduced [electron-transfer flavoprotein].
GO:0016627 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
80	293	SUPERFAMILY	SSF56645	Acyl-CoA dehydrogenase NM domain-like
80	293	InterPro	IPR009100	Acyl-CoA dehydrogenase/oxidase, N-terminal and middle domain superfamily
283	443	SUPERFAMILY	SSF47203	Acyl-CoA dehydrogenase C-terminal domain-like
283	443	InterPro	IPR036250	Acyl-CoA dehydrogenase-like, C-terminal
183	195	ProSitePatterns	PS00072	Acyl-CoA dehydrogenases signature 1.
183	195	InterPro	IPR006089	Acyl-CoA dehydrogenase, conserved site
286	465	Gene3D	G3DSA:1.20.140.10	-
130	285	Gene3D	G3DSA:2.40.110.20	-
3	518	PANTHER	PTHR42707	ACYL-COA DEHYDROGENASE
181	273	Pfam	PF02770	Acyl-CoA dehydrogenase, middle domain
181	273	InterPro	IPR006091	Acyl-CoA oxidase/dehydrogenase, middle domain
10	167	Pfam	PF18158	Adaptive response protein AidB N-terminal domain
10	167	InterPro	IPR041504	Adaptive response protein AidB, N-terminal
398	417	ProSitePatterns	PS00073	Acyl-CoA dehydrogenases signature 2.
398	417	InterPro	IPR006089	Acyl-CoA dehydrogenase, conserved site
285	439	Pfam	PF00441	Acyl-CoA dehydrogenase, C-terminal domain
285	439	InterPro	IPR009075	Acyl-CoA dehydrogenase/oxidase C-terminal
52	105	Gene3D	G3DSA:6.10.250.600	-

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

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.932

Likely same site as FPocket 1 1.5 Å 32 shared residues 97% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.151

Likely same site as FPocket 39 2.0 Å 9 shared residues 82% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.118

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Surrounding area

Pocket 4 P2Rank #4

0.104

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Surrounding area

Pocket 5 P2Rank #5

0.104

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #1

0.981 Unusual size

Likely same site as P2Rank 1 1.5 Å 32 shared residues 97% of smaller site

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Surrounding area

Pocket 2 FPocket #36

0.396

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Surrounding area

Pocket 3 FPocket #22

0.234

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Surrounding area

Pocket 4 FPocket #39

0.21

Likely same site as P2Rank 2 2.0 Å 9 shared residues 82% of smaller site

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.937

Likely same site as FPocket 3 2.0 Å 35 shared residues 97% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.178

Likely same site as FPocket 42 1.2 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.121

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Surrounding area

Pocket 4 P2Rank #4

0.086

Likely same site as FPocket 27 1.1 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.077

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #3

0.952 Unusual size

Likely same site as P2Rank 1 2.0 Å 35 shared residues 97% of smaller site

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Surrounding area

Pocket 2 FPocket #42

0.722

Likely same site as P2Rank 2 1.2 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #27

0.593

Likely same site as P2Rank 4 1.1 Å 11 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_A0A0H3GH98	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2882	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.

65 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 15 records from similar proteins

Structural ligands 15 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

6NA PDB via homolog 116.2 Da · LogP 1.65 · TPSA 37.3 Open detail RCSB PDB

B3P PDB via homolog Detail RCSB PDB

BUA PDB via homolog Detail RCSB PDB

CAC PDB via homolog Detail RCSB PDB

DAO 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
6NA RCSB PDB	6LQ0	Q3L887	116.2 Da LogP 1.65 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC(=O)O`
B3P RCSB PDB	6IJC	A3SI50	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
BUA RCSB PDB	6LPY	Q3L887	88.1 Da LogP 0.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC(=O)O`
CAC RCSB PDB	5EZ3	Q8YC61	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
DAO RCSB PDB	6LQ3	Q3L887	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
DCR RCSB PDB	6LQ6	Q3L887	312.5 Da LogP 7.11 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O`
DKA RCSB PDB	6LQ2	Q3L887	172.3 Da LogP 3.21 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)O`
EO3 RCSB PDB	6LQ8	Q3L887	340.6 Da LogP 7.89 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCCCC(=O)O`
MFK RCSB PDB	6SDA	Q6MJ59	921.8 Da LogP 1.81 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO…`
MYR RCSB PDB	6LQ4	Q3L887	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
OCA RCSB PDB	6LQ1	Q3L887	144.2 Da LogP 2.43 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC(=O)O`
PLM RCSB PDB	6KSB	Q3L887	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
ST9 RCSB PDB	6KSA	Q3L887	1034.0 Da LogP 4.93 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C…`
UCC RCSB PDB	4Y9J	Q9XWZ2	935.8 Da LogP 2.20 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C…`
X90 RCSB PDB	6LQ7	Q3L887	270.5 Da LogP 5.94 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCC(=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
ZINC4521259 ZINC	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC1529498 ZINC	0.941	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417 ZINC	0.941	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119 ZINC	0.941	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC2378801 ZINC	0.842	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC138457918 ZINC	0.800	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029 ZINC	0.800	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054 ZINC	0.800	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628 ZINC	0.800	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828 ZINC	0.800	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076 ZINC	0.800	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082 ZINC	0.800	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083 ZINC	0.800	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670 ZINC	0.800	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203 ZINC	0.800	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470 ZINC	0.800	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005 ZINC	0.800	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182 ZINC	0.800	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776 ZINC	0.800	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082 ZINC	0.800	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089 ZINC	0.800	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283 ZINC	0.800	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC3160730 ZINC	0.762	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907 ZINC	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003 ZINC	0.762	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074 ZINC	0.762	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2113934081 ZINC	0.714	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668 ZINC	0.714	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799 ZINC	0.714	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423 ZINC	0.714	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
ZINC2387442 ZINC	0.696	246.4 Da LogP 4.34 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCSCCCCC(=O)O`
ZINC31778284 ZINC	0.696	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O`
ZINC5540108 ZINC	0.696	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O`
ZINC64633397 ZINC	0.696	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC59545317 ZINC	0.682	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320 ZINC	0.682	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336 ZINC	0.682	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC100246022 ZINC	0.667	262.4 Da LogP 3.35 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCC(=O)O`
ZINC117388072 ZINC	0.667	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)CCCCCCCC(=O)O`
ZINC117423077 ZINC	0.667	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CCCCC(=O)O`
ZINC13508824 ZINC	0.667	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CCCCCCCCC(=O)O`
ZINC14510351 ZINC	0.667	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CCCCCCC(=O)O`
ZINC14510354 ZINC	0.667	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CCCCCCC(=O)O`
ZINC1600678 ZINC	0.667	264.4 Da LogP 2.63 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCCS(=O)(=O)CCCCC(=O)O`
ZINC1600679 ZINC	0.667	264.4 Da LogP 2.63 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCS(=O)(=O)CCCCCC(=O)O`
ZINC5524177 ZINC	0.667	288.4 Da LogP 3.49 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)O`
ZINC5524184 ZINC	0.667	288.4 Da LogP 3.49 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)O`
ZINC5524289 ZINC	0.667	288.4 Da LogP 3.49 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O`
ZINC5524301 ZINC	0.667	288.4 Da LogP 3.49 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)O`
ZINC59724711 ZINC	0.667	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CCCCCC(=O)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.