Genome KpKP13

Protein target profile

Medium-chain-fatty-acid--CoA ligase

Accession: KP13_04878

Gene: alkK AHE45238.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A485XZH5

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Length 538

Pocket druggability (P2Rank · AlphaFold DB model) 0.975

Direct ligand evidence 0 59 total records

Functional annotation 1 EC 2 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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 0.97. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 9 structural and 0 bioactivity records.

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: Hit
Human identity (%): 28.571 Lower values reduce human off-target concern.
Human E-value: 1.05e-14
Gut microbiome similarity: 0.2% 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: 92.78 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) 0.975

Structure A0A485XZH5

Pocket Pocket 1

Druggability (FPocket) 0.396

Structure A0A485XZH5

Pocket Pocket 32

ColabFold model

P2Rank 0.975 · Pocket 1

FPocket 0.968 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 11 / 4744 genomes with a hit

Prevalence 0.2%

Cross-references

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

Sequence

UniProt A0A485XZH5

Sequence

Primary amino-acid sequence viewer.

MIYQDLTTAALLGHAAQYHSETEIVSVSTGGEKERSCWGEVASRAQRLASALASLGLPPGARCATLAWNNRRHLEIYFAVASGGWVTHTVNPRLSVDHLRYILNDAADEVLFFDQTFLPLVAQLLPQLPTVKHVVLMESRSEAALSQLPSLLFYDDLLQQGMADYRWPQLNELTPASLCYTSGTTGRPKGVLNTHRSLVLHALSGNQPDAAGISAKDSLLPVVPMFHVNAWGTPFIAAMVGARLVLPGPHLDGDSLLQLLAAEKVTVGFGVPVIWAGLLAAMRRTEVRLPEFKRALVGGSALPPSMAEAFQRDYGIALTHAWGMTETSPIGTINTPLSKHDALPAQEQQKQCAGQGRPIFGIELQVVDVDGEPLPRDGQSQGYLQVRGHWVVEQYYGQDASALTAAGWFDTGDIGTLDANGYLVISDRAKDIIKSGGEWISTVELENIAIAHPGVRSAAAIAARHPRWDERPVLLCVRAEGGEVEETDLLSWFEKRVPKWQIPDRVIFVDALPVSATGKVLKNQLRQAYGEILMSEGK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

6.2.1.25

Gene Ontology (GO)

GO:0018858 Catalysis of the reaction: ATP + benzoate + CoA = AMP + benzoyl-CoA + diphosphate.
GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
11	527	CDD	cd12119	ttLC_FACS_AlkK_like
444	519	Pfam	PF13193	AMP-binding enzyme C-terminal domain
444	519	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain
3	531	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like
430	533	Gene3D	G3DSA:3.30.300.30	-
430	533	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
178	189	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
178	189	InterPro	IPR020845	AMP-binding, conserved site
1	429	Gene3D	G3DSA:3.40.50.12780	-
1	429	InterPro	IPR042099	ANL, N-terminal domain
5	529	PANTHER	PTHR43859	ACYL-ACTIVATING ENZYME
15	435	Pfam	PF00501	AMP-binding enzyme
15	435	InterPro	IPR000873	AMP-dependent synthetase/ligase 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

0.975

Likely same site as FPocket 35 2.8 Å 45 shared residues 83% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.164

Likely same site as FPocket 32 3.1 Å 10 shared residues 83% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.081

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Surrounding area

Pocket 4 P2Rank #4

0.068

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Surrounding area

Pocket 5 P2Rank #5

0.044

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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 #32

0.396

Likely same site as P2Rank 2 3.1 Å 10 shared residues 83% of smaller site

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Surrounding area

Pocket 2 FPocket #35

0.304 Unusual size

Likely same site as P2Rank 1 2.8 Å 45 shared residues 83% 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

0.975

Likely same site as FPocket 1 1.6 Å 51 shared residues 96% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.204

Likely same site as FPocket 32 2.0 Å 10 shared residues 83% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.154

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Surrounding area

Pocket 4 P2Rank #4

0.133

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Surrounding area

Pocket 5 P2Rank #5

0.046

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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

0.968 Unusual size

Likely same site as P2Rank 1 1.6 Å 51 shared residues 96% of smaller site

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Surrounding area

Pocket 2 FPocket #32

0.227

Likely same site as P2Rank 2 2.0 Å 10 shared residues 83% 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_A0A485XZH5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04878	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.

59 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 9 records from similar proteins

Structural ligands 9 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3UK PDB via homolog 466.3 Da · LogP -0.42 · TPSA 218.2 Open detail RCSB PDB

4UU PDB via homolog Detail RCSB PDB

4UV PDB via homolog Detail RCSB PDB

4UW PDB via homolog Detail RCSB PDB

ANP 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
3UK RCSB PDB	4WV3	F3Y661	466.3 Da LogP -0.42 TPSA 218.2	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([…`
4UU RCSB PDB	5BST	O24146	493.4 Da LogP -0.30 TPSA 209.2	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
4UV RCSB PDB	5BSU	O24146	507.4 Da LogP -1.12 TPSA 226.3	2 viol.	Alert	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
4UW RCSB PDB	5BSV	O24146	523.4 Da LogP -0.33 TPSA 218.4	2 viol.	✓ Clean	`COC1=CC(=CCC1=O)/C=C/C(=O)OP(=O)(O)OC[C@@H]2[C@…`
ANP RCSB PDB	1V25	Q5SKN9	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
JSA RCSB PDB	5ZRN	P9WQ37	530.6 Da LogP 1.12 TPSA 194.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]…`
MLI RCSB PDB	3R44	P9WQ37	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
OSB RCSB PDB	5GTD	P23971	222.2 Da LogP 1.43 TPSA 91.7	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O`
S0N RCSB PDB	5X8F	P23971	954.7 Da LogP -1.12 TPSA 430.0	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](…`

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
ZINC1604722 ZINC	0.870	326.3 Da LogP 2.93 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)CCC(=O)c1ccccc1C(=O)O`
ZINC31539924 ZINC	0.729	494.4 Da LogP -0.74 TPSA 218.2	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O…`
ZINC2518017 ZINC	0.679	212.6 Da LogP 2.39 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1ccccc1Cl`
ZINC343704 ZINC	0.667	208.2 Da LogP 1.04 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CC(=O)c1ccccc1C(=O)O`
ZINC2567379 ZINC	0.655	257.1 Da LogP 2.50 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1ccccc1Br`
ZINC2579878 ZINC	0.655	304.1 Da LogP 2.34 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1ccccc1I`
ZINC936069043 ZINC	0.649	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…`
ZINC12405780 ZINC	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832 ZINC	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727 ZINC	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732 ZINC	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC14967098 ZINC	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033334 ZINC	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425 ZINC	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503 ZINC	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC14619964 ZINC	0.633	206.2 Da LogP 2.76 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)c1ccccc1C(=O)O`
ZINC236510 ZINC	0.633	228.2 Da LogP 2.89 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1cccc2ccccc12`
ZINC52201682 ZINC	0.633	206.2 Da LogP 2.30 TPSA 54.4	✓ Ro5	✓ Clean	`CCc1ccccc1C(=O)CCC(=O)O`
ZINC1083817667 ZINC	0.627	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n…`
ZINC936069053 ZINC	0.627	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n…`
ZINC168710640 ZINC	0.618	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC168710738 ZINC	0.618	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC24951137 ZINC	0.603	417.4 Da LogP -2.41 TPSA 221.3	1 viol.	✓ Clean	`C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc…`
ZINC13488353 ZINC	0.600	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@…`
ZINC2243631 ZINC	0.594	208.2 Da LogP 1.74 TPSA 63.6	✓ Ro5	✓ Clean	`COc1ccccc1C(=O)CCC(=O)O`
ZINC43214137 ZINC	0.594	246.2 Da LogP 2.75 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1ccccc1C(F)(F)F`
ZINC43214200 ZINC	0.594	224.3 Da LogP 2.46 TPSA 54.4	✓ Ro5	✓ Clean	`CSc1ccccc1C(=O)CCC(=O)O`
ZINC1574270 ZINC	0.589	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc4…`
ZINC3861767 ZINC	0.589	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc4…`
ZINC1594157 ZINC	0.586	240.3 Da LogP 2.81 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)Cc1ccccc1`
ZINC518924 ZINC	0.586	284.3 Da LogP 2.51 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1CC(=O)c1ccccc1C(=O)O`
ZINC13547650 ZINC	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971 ZINC	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975 ZINC	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980 ZINC	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984 ZINC	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC33821383 ZINC	0.571	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC(C)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC4824159 ZINC	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824161 ZINC	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC4824165 ZINC	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824166 ZINC	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC2378713 ZINC	0.563	214.2 Da LogP 2.01 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1cccc(F)c1F`
ZINC2579919 ZINC	0.563	247.1 Da LogP 3.04 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)c1cccc(Cl)c1Cl`
ZINC43368630 ZINC	0.563	206.2 Da LogP 2.35 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)CCC(=O)O)c1C`
ZINC77311440 ZINC	0.563	238.2 Da LogP 1.02 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(O)CCOC(=O)c1ccccc1C(=O)O`
ZINC2579968 ZINC	0.559	222.2 Da LogP 2.13 TPSA 63.6	✓ Ro5	✓ Clean	`CCOc1ccccc1C(=O)CCC(=O)O`
ZINC82289160 ZINC	0.559	221.2 Da LogP 1.30 TPSA 83.5	✓ Ro5	✓ Clean	`O=CNc1ccccc1C(=O)CCC(=O)O`
ZINC14967079 ZINC	0.558	461.4 Da LogP -2.95 TPSA 258.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC31260554 ZINC	0.557	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC31976683 ZINC	0.557	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`

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.