Protein target profile

KP13_04902

TonB-dependent siderophore receptor

Genome: KpKP13 Gene: AHE45262.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GLH7

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Length 731

Pocket druggability 0.997

Direct ligand evidence 0 59 total records

Functional annotation 0 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

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 1.00, P2Rank 0.99). Use the 3D pocket comparison to verify whether they identify the same site. 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. Strong predicted binding pocket FPocket selected-pocket score 1.00. This is a computational pocket signal, not binding validation. 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: 1.4% 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.

Localization

Localization: OuterMembrane

Structure confidence

ColabFold pLDDT: 91.83 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.997

Structure A0A0H3GLH7

Pocket Pocket 3

P2Rank 0.991

Structure A0A0H3GLH7

Pocket Pocket 1

ColabFold model

FPocket 0.982 · Pocket 28

P2Rank 0.991 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 68 / 4744 genomes with a hit

Prevalence 1.4%

Cross-references

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

Sequence

UniProt A0A0H3GLH7

Sequence

Primary amino-acid sequence viewer.

MDMKKRLWVLHPLLLASTLPALAAQSDEDSIIVSANRTHRTVAEMAQTTWVIEGQEIEQQVQGGKEFKDVLAQLIPGIDVSSQGRTNYGMNMRGRAIVVLIDGVRLNSSRTDSRQLDAIDPFNIEHIEVISGATSLYGGGSTGGLINIVTKKGQQDRQVDLEVGSKSGFANSNDHDERVAAAVSGGTDHASGRLSVAYQRFGGWYDGNNDALILDNTQTGLQHSERLDVMGTGTIEIDDNRQLQLVTQYYKSQGDDDYGLWLGKNMSAVTSGGKAYTTDGLNSDRIPGTERHLISLQYSDADFFGQNLVSQVYYRDESLTFYPFPTLTKGQVSSFSSSQQDTDQYGAKLTLNSQPLAGWDLTWGLDADHETFNANQMFFDLPQSMASGGLHNESIYTTGRYPGYSISNVAPFLQSSYDLNDIFTVSGGVRYQWTENRVDDFVGYAQQQDIANGKARSADAIKGGKTDYDNFLFNAGIVAHLTERQQTWFNFSQGVELPDPGKYYGIGKYGAAVNGHLPLISSVNVDDSPLQGIKVNSYELGWRYTGDNLRTQLAAYYSTSDKTIVVNRTDMTIDVQSDKRRIYGVEGAVDYFIPDSDWSVGGNFNVLKSQVQTDGRWQKWDVTLASPSKATAWVGWAPDPWSLRVQSQQVFDLSDAAGNKLEGYNTVDFIGSYALPVGKLTFSIENLLNEDYVTIWGQRAPLLYSPTYGSSSLYEYKGRGRTFGLNYALTF

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0009279 A lipid bilayer that forms the outermost membrane of the cell envelope; enriched in polysaccharide and protein; the outer leaflet of the membrane contains specific lipopolysaccharide structures.
GO:0015891 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0015343 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(out) + H+(out) = siderophore-iron(in) + H+(in).
GO:0038023 Receiving a signal and transmitting it in the cell to initiate a change in cell activity. A signal is a physical entity or change in state that is used to transfer information in order to trigger a response.
GO:0015344 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(ferrioxamine)(out) + H+(out) = siderophore-iron(ferrioxamine)(in) + H+(in).
GO:0044718 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, from one side of a membrane to the other, by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
156	731	Gene3D	G3DSA:2.40.170.20	-
156	731	InterPro	IPR036942	TonB-dependent receptor-like, beta-barrel domain superfamily
21	154	FunFam	G3DSA:2.170.130.10:FF:000011	TonB-dependent siderophore receptor
44	731	NCBIfam	TIGR01783	TonB-dependent siderophore receptor
44	731	InterPro	IPR010105	TonB-dependent siderophore receptor
1	23	SignalP_EUK	SignalP-noTM	SignalP-noTM
7	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
22	155	Gene3D	G3DSA:2.170.130.10	-
22	155	InterPro	IPR037066	TonB-dependent receptor, plug domain superfamily
48	731	CDD	cd01347	ligand_gated_channel
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
158	731	FunFam	G3DSA:2.40.170.20:FF:000007	Ferric aerobactin receptor
20	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
43	144	Pfam	PF07715	TonB-dependent Receptor Plug Domain
43	144	InterPro	IPR012910	TonB-dependent receptor, plug domain
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
24	731	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
16	727	PANTHER	PTHR30069	TONB-DEPENDENT OUTER MEMBRANE RECEPTOR
16	727	InterPro	IPR039426	TonB-dependent receptor-like
29	731	SUPERFAMILY	SSF56935	Porins
241	727	Pfam	PF00593	TonB dependent receptor
241	727	InterPro	IPR000531	TonB-dependent receptor-like, beta-barrel
714	731	ProSitePatterns	PS01156	TonB-dependent receptor proteins signature 2.
714	731	InterPro	IPR010917	TonB-dependent receptor, conserved site
1	36	ProSitePatterns	PS00430	TonB-dependent receptor proteins signature 1.
1	36	InterPro	IPR010916	TonB box, conserved site

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 · FPocket

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

Site 1 FPocket #3

0.997

Likely same site as P2Rank 1 6.4 Å 40 shared residues 93% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #1

0.707

Likely same site as P2Rank 3 6.9 Å 17 shared residues 94% of smaller site

Unusual size

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Surrounding area

Site 3 FPocket #9

0.477

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Surrounding area

Site 4 FPocket #12

0.332

Unusual size

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Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.991

Likely same site as FPocket 3 6.4 Å 40 shared residues 93% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.865

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Surrounding area

Site 3 P2Rank #3

0.517

Likely same site as FPocket 1 6.9 Å 17 shared residues 94% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.421

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Surrounding area

Site 5 P2Rank #5

0.232

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #28

0.982

Likely same site as P2Rank 1 6.3 Å 28 shared residues 100% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #1

0.437

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Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.991

Likely same site as FPocket 28 6.3 Å 28 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.883

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Surrounding area

Site 3 P2Rank #3

0.668

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Surrounding area

Site 4 P2Rank #4

0.582

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Surrounding area

Site 5 P2Rank #5

0.477

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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_A0A0H3GLH7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04902	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

C8E PDB via homolog 306.4 Da · LogP 2.41 · TPSA 57.2 Open detail RCSB PDB

DPO PDB via homolog Detail RCSB PDB

FTT PDB via homolog Detail RCSB PDB

HEX PDB via homolog Detail RCSB PDB

LDA 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
C8E RCSB PDB	1NQF	P06129	306.4 Da LogP 2.41 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCCCOCCOCCOCCOCCO`
DPO RCSB PDB	1QJQ	P06971	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
FTT RCSB PDB	1QJQ	P06971	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](CC(=O)O)O`
HEX RCSB PDB	2GSK	P06129	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LDA RCSB PDB	2GSK	P06129	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
MPG RCSB PDB	2GUF	P06129	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O`
MTN RCSB PDB	3RGM	P06129	264.4 Da LogP 1.82 TPSA 57.3	✓ Ro5	✓ Clean	`CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C`
OCT RCSB PDB	2GSK	P06129	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
OES RCSB PDB	1BY3	P06971	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCO`

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
ZINC100107878 ZINC	1.000	262.5 Da LogP 3.65 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@@](=O)CCO`
ZINC100107879 ZINC	1.000	262.5 Da LogP 3.65 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@](=O)CCO`
ZINC14880335 ZINC	1.000	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCO`
ZINC14880337 ZINC	1.000	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCO`
ZINC16051927 ZINC	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)O`
ZINC1849937 ZINC	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702 ZINC	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039068 ZINC	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)CC(=O)O`
ZINC2039069 ZINC	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC2039372 ZINC	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2504625 ZINC	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)O`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2558055 ZINC	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](O)CC(=O)O`
ZINC33354303 ZINC	1.000	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[S@@](=O)CCO`
ZINC33354306 ZINC	1.000	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[S@](=O)CCO`
ZINC58631420 ZINC	1.000	422.6 Da LogP 3.22 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCOCCOCCOCCOCCOCCOCCO`
ZINC85915165 ZINC	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](O)CC(=O)O`
ZINC100244447 ZINC	0.826	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCCCCO`
ZINC100244449 ZINC	0.826	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCCCCO`
ZINC98008410 ZINC	0.826	220.4 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCO`
ZINC98008411 ZINC	0.826	220.4 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCO`
ZINC98008413 ZINC	0.826	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCO`
ZINC98008414 ZINC	0.826	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCO`
ZINC31159540 ZINC	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)C[C@@H](O)CC(=O)O`
ZINC31159544 ZINC	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C[C@@H](O)CC(=O)O`
ZINC31159548 ZINC	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)C[C@H](O)CC(=O)O`
ZINC31159552 ZINC	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C[C@H](O)CC(=O)O`
ZINC1593347 ZINC	0.762	246.5 Da LogP 4.68 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCS(=O)CCCCCCC`
ZINC12493601 ZINC	0.667	218.2 Da LogP 1.25 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCC[C@H](O)CC(=O)O`
ZINC12493608 ZINC	0.667	218.2 Da LogP 1.25 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCC[C@@H](O)CC(=O)O`
ZINC12493811 ZINC	0.667	274.4 Da LogP 2.81 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC[C@H](O)CC(=O)O`
ZINC12493817 ZINC	0.667	274.4 Da LogP 2.81 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC201728946 ZINC	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@@H](CCCCC)CC(=O)O`
ZINC201728978 ZINC	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)O[C@@H](CCCCC)CC(=O)O`
ZINC201729010 ZINC	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O`
ZINC201729040 ZINC	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O`
ZINC87527743 ZINC	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@@H](CCCCCCC)CC(=O)O`
ZINC87527746 ZINC	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](O)CCCCCCC`
ZINC87527749 ZINC	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@H](CCCCCCC)CC(=O)O`
ZINC87527752 ZINC	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCC)CC(=O)O`
ZINC137430827 ZINC	0.656	329.5 Da LogP 3.64 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@H](O)CC(=O)NCC(=O)O`
ZINC137430904 ZINC	0.656	329.5 Da LogP 3.64 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@@H](O)CC(=O)NCC(=O)O`
ZINC2530733 ZINC	0.643	200.3 Da LogP 3.85 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](C)CC(=O)O`
ZINC2578907 ZINC	0.643	214.3 Da LogP 4.24 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](C)CC(=O)O`
ZINC59297041 ZINC	0.643	200.3 Da LogP 3.85 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](C)CC(=O)O`
ZINC59658579 ZINC	0.643	214.3 Da LogP 4.24 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](C)CC(=O)O`
ZINC216292330 ZINC	0.636	302.4 Da LogP 3.28 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](O)CCCCC`
ZINC216292417 ZINC	0.636	302.4 Da LogP 3.28 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O`
ZINC95933636 ZINC	0.636	228.3 Da LogP -1.14 TPSA 74.6	✓ Ro5	✓ Clean	`O=[S@@](CCO)CCC[S@](=O)CCO`
ZINC95933637 ZINC	0.636	228.3 Da LogP -1.14 TPSA 74.6	✓ Ro5	✓ Clean	`O=[S@](CCO)CCC[S@](=O)CCO`

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.