Protein target profile

KP13_02898

Acetoin:2,6-dichlorophenolindophenol oxidoreductase, alpha subunit

Genome: KpKP13 Gene: AHE46174.1 acoA 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GN62

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Length 319

Pocket druggability 0.579

Direct ligand evidence 0 73 total records

Functional annotation 0 EC 3 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

Moderate predicted binding pocket FPocket selected-pocket score 0.58. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.84. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 7 structural and 16 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 (%): 36.76 Lower values reduce human off-target concern.
Human E-value: 5.18e-62
Gut microbiome similarity: 1.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 43.218 Higher values support similarity to known essential genes.
DEG E-value: 1.31e-74 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 96.77 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 0.579

Structure A0A0H3GN62

Pocket Pocket 9

P2Rank 0.84

Structure A0A0H3GN62

Pocket Pocket 1

ColabFold model

FPocket 0.471 · Pocket 1

P2Rank 0.883 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 56 / 4744 genomes with a hit

Prevalence 1.2%

Cross-references

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

Sequence

UniProt A0A0H3GN62

Chemistry

ChEMBL CHEMBL5419102 ChEMBL CHEMBL5417802 ChEMBL CHEMBL5420203 ChEMBL 0YN ChEMBL CHEMBL5440127 ChEMBL CHEMBL5271689 ChEMBL CHEMBL5408769 ChEMBL CHEMBL5417344 ChEMBL CHEMBL5290932 ChEMBL CHEMBL5268763 ChEMBL DXH ChEMBL CHEMBL5437447 ChEMBL CHEMBL4277786 ChEMBL CHEMBL5406774 ChEMBL DWT ChEMBL CHEMBL1061

Sequence

Primary amino-acid sequence viewer.

MLSKQALLQAYRKMREIRTFEERLHQENTSGDIPGFIHLYTGEEAIAVGVCENLTSADFIGSTHRGHGHCIAKGCDIHGMMAEIFGKDSGLCRGKGGSMHIADLSKGMLGANAIVGGAPPLAIGAALTAKTLKTGNVGVSFTGDGGSNQGLVFEAINMAVVLQLPAVFIFENNGYGEGTGHDYAVGGRDIARRAAGFGLPAVTVDGTDFFAVYEATSEAVKRAREGGGPSVIEAKAFRWHGHFEGDPALYRAEGEVQRLREQHDPLKIFTAKVKQHITQEELAAIDEEVEALVNDAVLKARAAAYPAPEDLLTDVYVSY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0016624 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces a disulfide.
GO:0004739 Catalysis of the reaction: N(6)-[(R)-lipoyl]-L-lysyl-[protein] + pyruvate + H+ = N(6)-[(R)-S(8)-acetyldihydrolipoyl]-L-lysyl-[protein] + CO2.
GO:0006086 The chemical reactions and pathways resulting in the formation of acetyl-CoA from pyruvate. In most organisms, this pathway links glycolysis to the TCA cycle, by a series of three reactions carried out by a multisubunit complex called the 'pyruvate dehydrogenase complex', even though pyruvate dehydrogenase activity describes only one of those reactions. The combination of the three reactions can be summarized as: pyruvate + coenzyme A + NAD+ -> acetyl-CoA + CO2 + NADH.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
3	318	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
3	318	InterPro	IPR029061	Thiamin diphosphate-binding fold
10	300	CDD	cd02000	TPP_E1_PDC_ADC_BCADC
2	317	PANTHER	PTHR11516	PYRUVATE DEHYDROGENASE E1 COMPONENT, ALPHA SUBUNIT BACTERIAL AND ORGANELLAR
1	319	Gene3D	G3DSA:3.40.50.970	-
12	308	Pfam	PF00676	Dehydrogenase E1 component
12	308	InterPro	IPR001017	Dehydrogenase, E1 component

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 #9

0.579

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Surrounding area

Site 2 FPocket #1

0.288

Likely same site as P2Rank 1 2.8 Å 20 shared residues 87% of smaller site

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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

0.84

Likely same site as FPocket 1 2.8 Å 20 shared residues 87% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.024

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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_A0A0H3GN62	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02898	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.

73 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 23 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 16 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

4MV PDB via homolog 116.2 Da · LogP 1.51 · TPSA 37.3 Open detail RCSB PDB

A5X PDB via homolog Detail RCSB PDB

BEN PDB via homolog Detail RCSB PDB

THV PDB via homolog Detail RCSB PDB

THW 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
4MV RCSB PDB	1UMC	Q5SLR4	116.2 Da LogP 1.51 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC(=O)O`
A5X RCSB PDB	6CFO	P08559	533.4 Da LogP 0.47 TPSA 226.5	2 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)P(=O)O)CC…`
BEN RCSB PDB	1V11	P12694	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
THV RCSB PDB	2BEU	P12694	496.4 Da LogP 1.75 TPSA 189.2	✓ Ro5	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CCO[P@@…`
THW RCSB PDB	2BEW	P12694	530.4 Da LogP 2.14 TPSA 189.2	1 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCO[…`
THY RCSB PDB	2BEV	P12694	510.4 Da LogP 2.14 TPSA 189.2	1 viol.	✓ Clean	`CC[C@H](C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(=…`
TZD RCSB PDB	2BFC	P12694	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5419102 ChEMBL	P29804	8.35 ~4.5 nM	397.5 Da LogP 3.74 TPSA 87.3	✓ Ro5	✓ Clean	`COc1ccc(C(=O)OCCc2scc(Cc3cnc(C)nc3N)c2C)cc1`
CHEMBL5417802 ChEMBL	P29804	8.30 ~5.0 nM	424.6 Da LogP 3.39 TPSA 82.3	✓ Ro5	✓ Clean	`COc1ccc(C2(NCCc3scc(Cc4cnc(C)nc4N)c3C)COC2)cc1`
CHEMBL5420203 ChEMBL	P29804	7.76 ~17.4 nM	402.5 Da LogP 2.89 TPSA 90.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)OCC[C@H]2SCN(Cc3cnc(C)nc3N)[C@H]2C…`
0YN ChEMBL	P29804	7.75 ~17.8 nM	263.4 Da LogP 1.86 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1c(csc1CCO)Cc2cnc(nc2N)C`
CHEMBL5440127 ChEMBL	P29804	7.59 ~25.7 nM	396.5 Da LogP 3.31 TPSA 90.1	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCCc2scc(Cc3cnc(C)nc3N)c2C)cc1`
CHEMBL5271689 ChEMBL	P29804	7.52 ~30.2 nM	419.5 Da LogP 2.30 TPSA 122.5	✓ Ro5	✓ Clean	`COc1ccc(-c2cn(CCCCc3cn(Cc4cnc(C)nc4N)nn3)nn2)cc1`
CHEMBL5408769 ChEMBL	P29804	7.50 ~31.6 nM	368.4 Da LogP 1.42 TPSA 118.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)OCCc2cn(Cc3cnc(C)nc3N)nn2)cc1`
CHEMBL5417344 ChEMBL	P29804	7.41 ~38.9 nM	395.5 Da LogP 1.07 TPSA 113.0	✓ Ro5	✓ Clean	`COc1ccc(C2(NCCc3cn(Cc4cnc(C)nc4N)nn3)COC2)cc1`
CHEMBL5290932 ChEMBL	P29804	7.40 ~39.8 nM	305.3 Da LogP 0.23 TPSA 131.8	✓ Ro5	✓ Clean	`Cc1ncc(Cn2cc(CCCCC(=O)NO)nn2)c(N)n1`
CHEMBL5268763 ChEMBL	P29804	7.35 ~44.7 nM	291.3 Da LogP -0.16 TPSA 131.8	✓ Ro5	✓ Clean	`Cc1ncc(Cn2cc(CCCC(=O)NO)nn2)c(N)n1`
DXH ChEMBL	P08559	7.04 ~91.2 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL5437447 ChEMBL	P29804	6.98 ~104.7 nM	268.4 Da LogP 1.01 TPSA 75.3	✓ Ro5	✓ Clean	`Cc1ncc(CN2CS[C@H](CCO)[C@@H]2C)c(N)n1`
CHEMBL4277786 ChEMBL	P29804	6.82 ~151.4 nM	234.3 Da LogP -0.46 TPSA 102.7	✓ Ro5	✓ Clean	`Cc1ncc(Cn2cc(CCO)nn2)c(N)n1`
CHEMBL5406774 ChEMBL	P29804	6.76 ~173.8 nM	367.4 Da LogP 0.99 TPSA 120.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCCc2cn(Cc3cnc(C)nc3N)nn2)cc1`
DWT ChEMBL	P08559	6.35 ~446.7 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL1061 ChEMBL	P26284	—	223.3 Da LogP 1.29 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)C(Cc2ccc(O)cc2)S1`

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
ZINC26575565 ZINC	1.000	223.3 Da LogP 1.29 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccc(O)cc2)S1`
ZINC26575566 ZINC	1.000	223.3 Da LogP 1.29 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccc(O)cc2)S1`
ZINC1453005 ZINC	0.750	241.7 Da LogP 2.23 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccc(Cl)cc2)S1`
ZINC1453006 ZINC	0.750	241.7 Da LogP 2.23 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccc(Cl)cc2)S1`
ZINC22059407 ZINC	0.750	225.2 Da LogP 1.72 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccc(F)cc2)S1`
ZINC22059410 ZINC	0.750	225.2 Da LogP 1.72 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccc(F)cc2)S1`
ZINC136823231 ZINC	0.727	286.1 Da LogP 2.34 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccc(Br)cc2)S1`
ZINC136823276 ZINC	0.727	286.1 Da LogP 2.34 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccc(Br)cc2)S1`
ZINC1395202 ZINC	0.727	222.3 Da LogP 1.16 TPSA 72.2	✓ Ro5	Alert	`Nc1ccc(C[C@@H]2SC(=O)NC2=O)cc1`
ZINC1395203 ZINC	0.727	222.3 Da LogP 1.16 TPSA 72.2	✓ Ro5	Alert	`Nc1ccc(C[C@H]2SC(=O)NC2=O)cc1`
ZINC1453011 ZINC	0.727	221.3 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(C[C@@H]2SC(=O)NC2=O)cc1`
ZINC1453012 ZINC	0.727	221.3 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(C[C@H]2SC(=O)NC2=O)cc1`
ZINC1453007 ZINC	0.719	207.3 Da LogP 1.58 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccccc2)S1`
ZINC1453008 ZINC	0.719	207.3 Da LogP 1.58 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccccc2)S1`
ZINC33876997 ZINC	0.686	239.3 Da LogP 0.99 TPSA 86.6	✓ Ro5	Alert	`O=C1NC(=O)[C@@H](Cc2ccc(O)c(O)c2)S1`
ZINC33876999 ZINC	0.686	239.3 Da LogP 0.99 TPSA 86.6	✓ Ro5	Alert	`O=C1NC(=O)[C@H](Cc2ccc(O)c(O)c2)S1`
ZINC1386519 ZINC	0.676	208.2 Da LogP 0.98 TPSA 59.1	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccncc2)S1`
ZINC4052182 ZINC	0.676	208.2 Da LogP 0.98 TPSA 59.1	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccncc2)S1`
ZINC144529043 ZINC	0.667	223.3 Da LogP 1.29 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2cccc(O)c2)S1`
ZINC144529255 ZINC	0.667	223.3 Da LogP 1.29 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2cccc(O)c2)S1`
ZINC1841074 ZINC	0.636	200.3 Da LogP 3.85 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCCCCCCCC(=O)O`
ZINC2013445 ZINC	0.636	214.3 Da LogP 4.24 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCCCCCCCCC(=O)O`
ZINC2575042 ZINC	0.636	228.4 Da LogP 4.63 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCCCCCCCCCC(=O)O`
ZINC218823900 ZINC	0.632	257.7 Da LogP 1.94 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)S1`
ZINC218823984 ZINC	0.632	257.7 Da LogP 1.94 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)S1`
ZINC218824096 ZINC	0.632	302.1 Da LogP 2.05 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccc(O)c(Br)c2)S1`
ZINC218824164 ZINC	0.632	302.1 Da LogP 2.05 TPSA 66.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)S1`
ZINC8215517 ZINC	0.618	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC1037079 ZINC	0.615	265.3 Da LogP 1.51 TPSA 72.5	✓ Ro5	✓ Clean	`CC(=O)Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1`
ZINC1037080 ZINC	0.615	265.3 Da LogP 1.51 TPSA 72.5	✓ Ro5	✓ Clean	`CC(=O)Oc1ccc(C[C@H]2SC(=O)NC2=O)cc1`
ZINC34472979 ZINC	0.600	281.3 Da LogP 1.04 TPSA 92.7	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1`
ZINC34472980 ZINC	0.600	281.3 Da LogP 1.04 TPSA 92.7	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1`
ZINC148984399 ZINC	0.585	253.3 Da LogP 1.29 TPSA 75.6	✓ Ro5	✓ Clean	`COc1cc(C[C@@H]2SC(=O)NC2=O)ccc1O`
ZINC148984633 ZINC	0.585	253.3 Da LogP 1.29 TPSA 75.6	✓ Ro5	✓ Clean	`COc1cc(C[C@H]2SC(=O)NC2=O)ccc1O`
ZINC4108904 ZINC	0.585	273.3 Da LogP 1.77 TPSA 64.0	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2ccc(-n3cccn3)cc2)S1`
ZINC4108906 ZINC	0.585	273.3 Da LogP 1.77 TPSA 64.0	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2ccc(-n3cccn3)cc2)S1`
ZINC145838685 ZINC	0.583	200.3 Da LogP 3.70 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC[C@@H](C)CCCC(=O)O`
ZINC145838882 ZINC	0.583	200.3 Da LogP 3.70 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC[C@H](C)CCCC(=O)O`
ZINC9109306 ZINC	0.575	255.7 Da LogP 2.54 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(C[C@H]2SC(=O)NC2=O)cc1Cl`
ZINC9109307 ZINC	0.575	255.7 Da LogP 2.54 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(C[C@@H]2SC(=O)NC2=O)cc1Cl`
ZINC1396290 ZINC	0.564	222.3 Da LogP 1.16 TPSA 72.2	✓ Ro5	✓ Clean	`Nc1cccc(C[C@@H]2SC(=O)NC2=O)c1`
ZINC1396291 ZINC	0.564	222.3 Da LogP 1.16 TPSA 72.2	✓ Ro5	✓ Clean	`Nc1cccc(C[C@H]2SC(=O)NC2=O)c1`
ZINC218823161 ZINC	0.564	225.2 Da LogP 1.72 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2cccc(F)c2)S1`
ZINC218823233 ZINC	0.564	225.2 Da LogP 1.72 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2cccc(F)c2)S1`
ZINC218823522 ZINC	0.564	241.7 Da LogP 2.23 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2cccc(Cl)c2)S1`
ZINC218823606 ZINC	0.564	241.7 Da LogP 2.23 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2cccc(Cl)c2)S1`
ZINC218823701 ZINC	0.564	286.1 Da LogP 2.34 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](Cc2cccc(Br)c2)S1`
ZINC218823783 ZINC	0.564	286.1 Da LogP 2.34 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](Cc2cccc(Br)c2)S1`
ZINC33968825 ZINC	0.564	335.5 Da LogP 3.88 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(C[C@H]2SC(=O)NC2=O)cc(C(C)(C)C)c1O`
ZINC33968826 ZINC	0.564	335.5 Da LogP 3.88 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(C[C@@H]2SC(=O)NC2=O)cc(C(C)(C)C)c1O`

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.