Genome KpKP13

Protein target profile

putative mscS family protein

Accession: KP13_00518

Gene: AHE46748.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GLB4

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Length 1109

Pocket druggability (P2Rank) 0.987

Direct ligand evidence 0 57 total records

Functional annotation 0 EC 4 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: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.99, FPocket 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 0.99. 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: 2.2% 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: 85.2 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) 0.987

Structure A0A0H3GLB4

Pocket Pocket 1

Druggability (FPocket) 0.988

Structure A0A0H3GLB4

Pocket Pocket 105

ColabFold model

P2Rank 0.986 · Pocket 1

FPocket 0.661 · Pocket 25

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 106 / 4744 genomes with a hit

Prevalence 2.2%

Cross-references

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

Sequence

UniProt A0A0H3GLB4

Sequence

Primary amino-acid sequence viewer.

MRLIYTFLLALSLSFGAYAATAPDAKQITQELEQAKAAKPAQPETVEVLQSALNALEERKSSLERARQYQDVIDNFPKLFQSLRAQLNNLSEEPRQVPTGLTADALNQEILQVSSQLLESSRQAQQEQDRAREIADSLNQLPQQQTDARRQLNEVERRIGTQTGNNALAQAQNLALQAESARLKALVDELDLAQLSANNRQELSRARSELAQKQSEQLDAYLQALRNLQNSQRQREAEKALESTELLAENSENLPPDITAQFKVNRELSQALNQQAQRMDLVASQQRQATNQTLQVRQALNTLREQSQWLGSSNLLGEALRAQVARLPERPRPQQLDTEMAQLRVQRLRFEDLLSKQPQLRQIRQADGEPLTSEQNKILQAQLRTQNELLNSLLRGGDTLMLELTKLKVANGQLEDALKEINEATHRYLFWTSDVSPIGFSWPLEIVQDLRRLISLDTISELGKASAMMLTSKETLLPLFAALLLVGFSISSRRHFTRFLERSSARVGKVTQDHFWLTLRTVFWSILVASPLPVLWMTLGYGLQSAWPFPLAVAIGDGVTATVPLLWVVMICATFARPNGLFIAHFGWPRSRVAKAMRYYLMSIGLIVPLIMALIMFDNLNDREFSASLGRLCFLLICGALAVVTLSLKHAGIPLYLDKEGNGDNMVNRLLWNLMLGAPLVAMLAAAVGYLATAQALLARLETSVAIWFLLLVVYHIIRRWMLIQRRRLAFDRARHRRAEILAQRARGEDEPVHVSSPEGSVETEVSEVDLDAISTQSLRLVRSLLMLIALLSVIVLWSEIHSAFGFLENISLWDVTSTVQGVESLEPITLGAVLIAILVLIITTQLVRNLPALLELAILQHLDLTPGTGYAITTITKYLLMLVGGLVGFSMIGIEWSKLQWLVAALGVGLGFGLQEIFANFISGLIILFEKPIRIGDTVTIRDLTGSVTRINTRATTISDWDRKEIIVPNKAFITEQFINWSLSDSVTRVVLTVPAPVDADTEEVTKILIAAAHRCSLVIDTPAPEAFLVDLQQGIQIFELRIFAAEMGHRMPLRHEMHQLILAGFREHGIDMPFPPFQMRLESIDGRQSSKTMTSAGKTSRRTAGSL

MRLIYTFLLALSLSFGAYAATAPDAKQITQELEQAKAAKPAQPETVEVLQSALNALEERKSSLERARQYQDVIDNFPKLFQSLRAQLNNLSEEPRQVPTGLTADALNQEILQVSSQLLESSRQAQQEQDRAREIADSLNQLPQQQTDARRQLNEVERRIGTQTGNNALAQAQNLALQAESARLKALVDELDLAQLSANNRQELSRARSELAQKQSEQLDAYLQALRNLQNSQRQREAEKALESTELLAENSENLPPDITAQFKVNRELSQALNQQAQRMDLVASQQRQATNQTLQVRQALNTLREQSQWLGSSNLLGEALRAQVARLPERPRPQQLDTEMAQLRVQRLRFEDLLSKQPQLRQIRQADGEPLTSEQNKILQAQLRTQNELLNSLLRGGDTLMLELTKLKVANGQLEDALKEINEATHRYLFWTSDVSPIGFSWPLEIVQDLRRLISLDTISELGKASAMMLTSKETLLPLFAALLLVGFSISSRRHFTRFLERSSARVGKVTQDHFWLTLRTVFWSILVASPLPVLWMTLGYGLQSAWPFPLAVAIGDGVTATVPLLWVVMICATFARPNGLFIAHFGWPRSRVAKAMRYYLMSIGLIVPLIMALIMFDNLNDREFSASLGRLCFLLICGALAVVTLSLKHAGIPLYLDKEGNGDNMVNRLLWNLMLGAPLVAMLAAAVGYLATAQALLARLETSVAIWFLLLVVYHIIRRWMLIQRRRLAFDRARHRRAEILAQRARGEDEPVHVSSPEGSVETEVSEVDLDAISTQSLRLVRSLLMLIALLSVIVLWSEIHSAFGFLENISLWDVTSTVQGVESLEPITLGAVLIAILVLIITTQLVRNLPALLELAILQHLDLTPGTGYAITTITKYLLMLVGGLVGFSMIGIEWSKLQWLVAALGVGLGFGLQEIFANFISGLIILFEKPIRIGDTVTIRDLTGSVTRINTRATTISDWDRKEIIVPNKAFITEQFINWSLSDSVTRVVLTVPAPVDADTEEVTKILIAAAHRCSLVIDTPAPEAFLVDLQQGIQIFELRIFAAEMGHRMPLRHEMHQLILAGFREHGIDMPFPPFQMRLESIDGRQSSKTMTSAGKTSRRTAGSL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
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:0008381 Enables the transmembrane transfer of an monoatomic ion by a channel that opens in response to a mechanical stress.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

66 records

Show feature table

Start	End	DB	Term	Name
517	539	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
597	617	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
629	649	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
785	808	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
478	814	Pfam	PF12794	Mechanosensitive ion channel inner membrane domain 1
478	814	InterPro	IPR025692	Mechanosensitive ion channel inner membrane domain 1
1	19	Phobius	SIGNAL_PEPTIDE	Signal peptide region
986	1078	Gene3D	G3DSA:3.30.70.100	-
121	158	Coils	Coil	Coil
31	255	Pfam	PF12795	Mechanosensitive ion channel porin domain
31	255	InterPro	IPR024393	Mechanosensitive ion channel MscS, porin domain
784	806	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
618	628	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
670	691	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
536	1103	PANTHER	PTHR30347	POTASSIUM CHANNEL RELATED
831	932	FunFam	G3DSA:1.10.287.1260:FF:000002	Potassium efflux system KefA
828	848	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
577	596	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
719	784	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
875	1074	Pfam	PF00924	Mechanosensitive ion channel
875	1074	InterPro	IPR006685	Mechanosensitive ion channel MscS
834	916	SUPERFAMILY	SSF82861	Mechanosensitive channel protein MscS (YggB), transmembrane region
834	916	InterPro	IPR011014	Mechanosensitive ion channel MscS, transmembrane-2
947	981	ProSitePatterns	PS01246	Uncharacterized protein family UPF0003 signature.
947	981	InterPro	IPR006686	Mechanosensitive ion channel MscS, conserved site
497	516	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
627	649	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
918	983	SUPERFAMILY	SSF50182	Sm-like ribonucleoproteins
918	983	InterPro	IPR010920	LSM domain superfamily
908	930	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
879	897	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
596	617	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	19	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
692	696	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
553	575	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
650	669	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
540	550	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
516	538	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
933	982	Gene3D	G3DSA:2.30.30.60	-
933	982	InterPro	IPR023408	Mechanosensitive ion channel MscS, beta-domain superfamily
670	692	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	19	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
903	930	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	19	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
3	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
809	827	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
831	932	Gene3D	G3DSA:1.10.287.1260	-
476	496	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
697	718	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
696	718	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
551	576	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
849	878	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
931	1109	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
879	898	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
475	492	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
985	1083	SUPERFAMILY	SSF82689	Mechanosensitive channel protein MscS (YggB), C-terminal domain
985	1083	InterPro	IPR011066	Mechanosensitive ion channel MscS, C-terminal
404	427	Coils	Coil	Coil
121	144	MobiDBLite	mobidb-lite	consensus disorder prediction
826	848	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
898	902	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
46	66	Coils	Coil	Coil
1085	1109	MobiDBLite	mobidb-lite	consensus disorder prediction
196	254	Coils	Coil	Coil
20	475	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

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

0.987

Likely same site as FPocket 105 5.2 Å 28 shared residues 82% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.456

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Surrounding area

Pocket 3 P2Rank #3

0.389

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Surrounding area

Pocket 4 P2Rank #4

0.209

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Surrounding area

Pocket 5 P2Rank #5

0.195

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #105

0.988 Unusual size

Likely same site as P2Rank 1 5.2 Å 28 shared residues 82% of smaller site

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Surrounding area

Pocket 2 FPocket #102

0.465 Unusual size

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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

0.986

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Surrounding area

Pocket 2 P2Rank #2

0.607

Likely same site as FPocket 117 5.1 Å 12 shared residues 80% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.501

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Surrounding area

Pocket 4 P2Rank #4

0.313

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Surrounding area

Pocket 5 P2Rank #5

0.293

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #25

0.661

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Surrounding area

Pocket 2 FPocket #117

0.456 Unusual size

Likely same site as P2Rank 2 5.1 Å 12 shared residues 80% of smaller site

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Surrounding area

Pocket 3 FPocket #107

0.413

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Surrounding area

Pocket 4 FPocket #86

0.405

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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_A0A0H3GLB4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00518	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.

57 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 7 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

HEX PDB via homolog 86.2 Da · LogP 2.59 · TPSA 0.0 Open detail RCSB PDB

LMT PDB via homolog Detail RCSB PDB

PCW PDB via homolog Detail RCSB PDB

PEE PDB via homolog Detail RCSB PDB

POV 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
HEX RCSB PDB	5AJI	P0C0S1	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMT RCSB PDB	7OO0	P0C0S1	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
PCW RCSB PDB	6VYK	P0C0S1	787.1 Da LogP 12.36 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)…`
PEE RCSB PDB	6ZYD	P0AEB5	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
POV RCSB PDB	6PWN	P0C0S1	760.1 Da LogP 11.17 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OC…`
QGD RCSB PDB	6URT	P0AEB5	750.1 Da LogP 11.20 TPSA 154.6	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](…`
R16 RCSB PDB	6PWN	P0C0S1	226.4 Da LogP 6.49 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC`

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
ZINC100053689 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691 ZINC	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1501015302 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC2039285652 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC238809244 ZINC	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245 ZINC	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC58649715 ZINC	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001 ZINC	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC102190506 ZINC	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512 ZINC	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC27416437 ZINC	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364 ZINC	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC100050848 ZINC	0.811	376.5 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](…`
ZINC100622858 ZINC	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100622862 ZINC	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC118906375 ZINC	0.811	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC140958235 ZINC	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)…`
ZINC141152247 ZINC	0.811	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC141261234 ZINC	0.811	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC49878456 ZINC	0.811	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC49878458 ZINC	0.811	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC5820343 ZINC	0.811	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC58538417 ZINC	0.811	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC59206904 ZINC	0.811	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@…`
ZINC66122924 ZINC	0.811	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H…`
ZINC71788563 ZINC	0.811	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC76945547 ZINC	0.811	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC85478989 ZINC	0.811	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC85590876 ZINC	0.811	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC95713698 ZINC	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](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.