KpKP13 Protein target profile

NADP-dependent L-serine/L-allo-threonine dehydrogenase

Accession: KP13_01147

Gene: AHE44729.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GMZ9

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Length 260

Pocket druggability (P2Rank · AlphaFold DB model) 0.966

Direct ligand evidence 0 58 total records

Functional annotation 2 EC 3 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. Moderate predicted binding pocket FPocket selected-pocket score 0.47. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.97. Structure available AlphaFold DB model + ColabFold model 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: Hit
Human identity (%): 40.0 Lower values reduce human off-target concern.
Human E-value: 1.65e-08
Gut microbiome similarity: 5.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 87.903 Higher values support similarity to known essential genes.
DEG E-value: 1.05e-167 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 95.89 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) 0.966

Structure A0A0H3GMZ9

Pocket Pocket 1

Druggability (FPocket) 0.472

Structure A0A0H3GMZ9

Pocket Pocket 1

ColabFold model

P2Rank 0.953 · Pocket 1

FPocket 0.707 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 250 / 4744 genomes with a hit

Prevalence 5.3%

Cross-references

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

Sequence

UniProt A0A0H3GMZ9

Chemistry

ChEMBL DWT ChEMBL DXH ChEMBL CHEMBL4129274

Sequence

Primary amino-acid sequence viewer.

MKTQKALRNSKMIIMVTGATAGFGESITRRFIANGHKVIATGRREERLKTLKDELGDNLYIAQLDVRNRAAIETLIADLPAEWQAIDVLVNNAGLALGLEPAHRASVEDWEDMIDTNNKGLVYMTRAVLPGMVERNRGHIINIGSTAGSWPYAGGNVYGATKAFVRQFSLNLRTDLHGTAVRVTDIEPGLVGGTEFSNVRFKGDDAKAEKAYENTQALTPEDVTEAVWWVATLPKHVNINTLEMMPVSQSFAGLSVHRQG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 3 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0035527 Catalysis of the reaction: 3-hydroxypropanoate + NADP+ = 3-oxopropanoate + H+ + NADPH.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

26 records

Show feature table

Start	End	DB	Term	Name
84	95	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
84	95	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
158	177	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
158	177	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
132	148	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
132	148	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
179	196	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
179	196	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
213	233	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
213	233	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
13	30	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
13	30	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
145	173	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
145	173	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
12	257	CDD	cd05346	SDR_c5
13	242	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
13	242	InterPro	IPR036291	NAD(P)-binding domain superfamily
6	249	FunFam	G3DSA:3.40.50.720:FF:000047	NADP-dependent L-serine/L-allo-threonine dehydrogenase
1	259	PANTHER	PTHR42901	ALCOHOL DEHYDROGENASE
13	246	Gene3D	G3DSA:3.40.50.720	-
84	95	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
138	146	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
138	146	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
158	177	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
13	198	Pfam	PF00106	short chain dehydrogenase
13	198	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR

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

0.966

Likely same site as FPocket 1 6.7 Å 25 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.005

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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

0.472 Unusual size

Likely same site as P2Rank 1 6.7 Å 25 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #18

0.314 Unusual size

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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_A0A0H3GMZ9	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01147	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.

58 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 8 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 3 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

8X3 PDB via homolog 126.1 Da · LogP -1.13 · TPSA 74.6 Open detail RCSB PDB

EMO PDB via homolog Detail RCSB PDB

ISZ PDB via homolog Detail RCSB PDB

MLH PDB via homolog Detail RCSB PDB

P4C 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
8X3 RCSB PDB	6IXJ	D3U1D9	126.1 Da LogP -1.13 TPSA 74.6	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)O`
EMO RCSB PDB	2RH4	P16544	270.2 Da LogP 1.89 TPSA 94.8	✓ Ro5	Alert	`Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O`
ISZ RCSB PDB	1XR3	P16544	135.1 Da LogP 1.25 TPSA 66.2	✓ Ro5	Alert	`[H]/N=N/C(=O)c1ccncc1`
MLH RCSB PDB	6T65	V5VHN7	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O`
P4C RCSB PDB	3EZL	Q3JRS9	324.4 Da LogP -0.72 TPSA 92.7	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCC=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DWT ChEMBL	Q53GQ0	8.27 ~5.4 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DXH ChEMBL	Q53GQ0	7.27 ~53.7 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL4129274 ChEMBL	Q53GQ0	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`

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
ZINC1233995 ZINC	1.000	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC3824868 ZINC	1.000	270.2 Da LogP 1.89 TPSA 94.8	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC8453886 ZINC	0.849	431.3 Da LogP 4.65 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)c…`
ZINC5222178 ZINC	0.800	431.3 Da LogP 4.64 TPSA 43.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC704414 ZINC	0.736	374.2 Da LogP 4.58 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC4095655 ZINC	0.735	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O`
ZINC1421880 ZINC	0.727	338.4 Da LogP 3.57 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(O)cc12`
ZINC6041173 ZINC	0.712	443.3 Da LogP 4.87 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(O)cc…`
ZINC755533 ZINC	0.704	355.2 Da LogP 2.88 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c(O)cc12`
ZINC3978794 ZINC	0.697	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O`
ZINC12413720 ZINC	0.695	474.4 Da LogP 4.40 TPSA 57.9	✓ Ro5	Alert	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)c(CN…`
ZINC208014413 ZINC	0.694	488.4 Da LogP 4.71 TPSA 66.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCCN(CC)CC)n(-c2ccccc2)c2cc(Br)c(O…`
ZINC19818217 ZINC	0.689	472.4 Da LogP 4.02 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)c(…`
ZINC3861630 ZINC	0.688	254.2 Da LogP 2.18 TPSA 74.6	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O`
ZINC19790628 ZINC	0.677	459.3 Da LogP 4.11 TPSA 63.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c…`
ZINC14760847 ZINC	0.667	286.2 Da LogP 1.59 TPSA 115.1	✓ Ro5	Alert	`Cc1cc2c(c(O)c1O)C(=O)c1c(O)cc(O)cc1C2=O`
ZINC5277130 ZINC	0.656	238.2 Da LogP 2.48 TPSA 54.4	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O`
ZINC23549818 ZINC	0.656	473.4 Da LogP 4.87 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(OC(…`
ZINC629257 ZINC	0.650	417.3 Da LogP 4.46 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)c2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC978600 ZINC	0.650	380.4 Da LogP 3.79 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(OC(C)=O)cc…`
ZINC19371069 ZINC	0.646	497.4 Da LogP 3.92 TPSA 81.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br…`
ZINC1428625 ZINC	0.639	423.4 Da LogP 4.85 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C2CCCCC2)c2cc(Br)c(O)cc12`
ZINC4098655 ZINC	0.629	304.7 Da LogP 2.54 TPSA 94.8	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O`
ZINC1732765 ZINC	0.625	246.3 Da LogP -2.20 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(CCO)CCS(=O)(=O)CCO`
ZINC5461939 ZINC	0.618	286.2 Da LogP 1.59 TPSA 115.1	✓ Ro5	Alert	`Cc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC14814143 ZINC	0.595	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1C2=O`
ZINC13481200 ZINC	0.594	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21`
ZINC4044725 ZINC	0.590	404.3 Da LogP 4.40 TPSA 60.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(COc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC3977762 ZINC	0.588	300.2 Da LogP 1.28 TPSA 132.1	✓ Ro5	Alert	`O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC5812872 ZINC	0.588	286.2 Da LogP 1.07 TPSA 115.1	✓ Ro5	Alert	`O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21`
ZINC6070245 ZINC	0.588	256.3 Da LogP 2.25 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)Cc1cc(O)cc(O)c1C2=O`
ZINC55501699 ZINC	0.585	472.4 Da LogP 4.15 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)n(C)c2cc(Br)c(O…`
ZINC141045875 ZINC	0.583	250.3 Da LogP -0.10 TPSA 63.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCC=O`
ZINC862728 ZINC	0.581	452.3 Da LogP 3.80 TPSA 85.6	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC12501520 ZINC	0.579	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC14760863 ZINC	0.579	300.3 Da LogP 1.90 TPSA 104.1	✓ Ro5	Alert	`COc1c(O)c(C)cc2c1C(=O)c1c(O)cc(O)cc1C2=O`
ZINC3874716 ZINC	0.579	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	0.579	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	0.579	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	0.579	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	0.579	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC6070262 ZINC	0.579	314.2 Da LogP 1.59 TPSA 132.1	✓ Ro5	Alert	`Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O`
ZINC755639 ZINC	0.576	383.3 Da LogP 3.66 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(CC)CC)n(C)c2cc(Br)c(O)cc12`
ZINC977839 ZINC	0.576	388.3 Da LogP 4.89 TPSA 40.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC139921043 ZINC	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@@](=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC139921166 ZINC	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@](=O)c2ccccc2)n(C)c2cc(Br)c(O)c…`
ZINC2940827 ZINC	0.571	417.3 Da LogP 4.11 TPSA 63.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC14819806 ZINC	0.568	314.3 Da LogP 1.50 TPSA 115.1	✓ Ro5	Alert	`C[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC31163880 ZINC	0.568	330.3 Da LogP 0.99 TPSA 135.3	✓ Ro5	Alert	`C[C@@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc…`
ZINC31163884 ZINC	0.568	330.3 Da LogP 0.99 TPSA 135.3	✓ Ro5	Alert	`C[C@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(…`

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.