Genome KpKP13

Protein target profile

Oxygen-insensitive NADPH nitroreductase

Accession: KP13_04258

Gene: nfsA AHE45488.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A2X3EXK0

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Length 240

Pocket druggability (P2Rank · AlphaFold DB model) 0.017

Direct ligand evidence 0 57 total records

Functional annotation 0 EC 1 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

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: 1.8% 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: 97.58 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) 0.017

Structure A0A2X3EXK0

Pocket Pocket 1

Druggability (FPocket) 0.858

Structure A0A2X3EXK0

Pocket Pocket 16

ColabFold model

P2Rank 0.024 · Pocket 1

FPocket 0.854 · Pocket 9

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 85 / 4744 genomes with a hit

Prevalence 1.8%

Cross-references

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

Sequence

UniProt A0A2X3EXK0

Chemistry

ChEMBL CHEMBL23065 ChEMBL CHEMBL22592 ChEMBL CHEMBL23216 ChEMBL CHEMBL23612 ChEMBL CB1

Sequence

Primary amino-acid sequence viewer.

MTPTIELLRSHRSIPHFTDAPVSDEQRAEIIASAQAASTSSFLQCTSIIRITDPALRERLVPLTGGQQHVAQAAEFWVFCADFNRHLQICPQAQLGLAEQLLIGVVDTALLAQNALTAAESLGLGGVYIGGLRNSIEAVTELLELPQHVLPLFGLCLGWPADNPDIKPRMPAAMLVHENRYQPLDNALLAEYDEQLAHYYLSRGSNARRDTWSDHIRRTIVKESRPFILDYLHKQGWATR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Unknown

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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
4	225	CDD	cd02146	NfsA-like
4	225	InterPro	IPR016446	Flavin oxidoreductase Frp family
1	240	PIRSF	PIRSF005426	Frp
1	240	InterPro	IPR016446	Flavin oxidoreductase Frp family
9	159	Pfam	PF00881	Nitroreductase family
9	159	InterPro	IPR029479	Nitroreductase
1	239	SUPERFAMILY	SSF55469	FMN-dependent nitroreductase-like
1	239	InterPro	IPR000415	Nitroreductase-like
1	240	Gene3D	G3DSA:3.40.109.10	NADH Oxidase
1	240	InterPro	IPR000415	Nitroreductase-like
1	239	PANTHER	PTHR43425	OXYGEN-INSENSITIVE NADPH NITROREDUCTASE
1	239	InterPro	IPR016446	Flavin oxidoreductase Frp family
1	240	FunFam	G3DSA:3.40.109.10:FF:000006	Oxygen-insensitive NADPH nitroreductase

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

0.017

Likely same site as FPocket 16 2.8 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.015

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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 #16

0.858

Likely same site as P2Rank 1 2.8 Å 8 shared residues 100% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.024

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Surrounding area

Pocket 2 P2Rank #2

0.023

Likely same site as FPocket 9 2.9 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.006

Likely same site as FPocket 13 2.2 Å 6 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

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 #9

0.854

Likely same site as P2Rank 2 2.9 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #2

0.421

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Surrounding area

Pocket 3 FPocket #13

0.417

Likely same site as P2Rank 3 2.2 Å 6 shared residues 100% 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_A0A2X3EXK0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04258	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 and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 7 records from similar proteins

Structural ligands 2 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

HQE PDB via homolog 110.1 Da · LogP 1.10 · TPSA 40.5 Open detail RCSB PDB

U6Z PDB via homolog Detail RCSB PDB

CHEMBL23065 ChEMBL via homolog · pchembl 7.00 (~100.0 nM) Detail ChEMBL

CHEMBL22592 ChEMBL via homolog · pchembl 6.72 (~190.5 nM) Detail ChEMBL

CHEMBL23216 ChEMBL via homolog · pchembl 6.64 (~229.1 nM) Detail ChEMBL

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
HQE RCSB PDB	7NMP	P17117	110.1 Da LogP 1.10 TPSA 40.5	✓ Ro5	✓ Clean	`c1cc(ccc1O)O`
U6Z RCSB PDB	7NB9	P17117	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`c1cc(oc1/C=N/N2CC(=O)NC2=O)N(=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
CHEMBL23065 ChEMBL	Q8X6S1	7.00 ~100.0 nM	534.0 Da LogP 2.28 TPSA 132.6	1 viol.	Alert	`NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCI…`
CHEMBL22592 ChEMBL	Q8X6S1	6.72 ~190.5 nM	440.0 Da LogP 2.20 TPSA 132.6	✓ Ro5	Alert	`NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCB…`
CHEMBL23216 ChEMBL	Q8X6S1	6.64 ~229.1 nM	534.0 Da LogP 2.28 TPSA 132.6	1 viol.	✓ Clean	`NC(=O)c1cc(N(CCI)CCI)c([N+](=O)[O-])cc1[N+](=O)…`
CHEMBL23612 ChEMBL	Q8X6S1	6.60 ~251.2 nM	440.0 Da LogP 2.20 TPSA 132.6	✓ Ro5	✓ Clean	`NC(=O)c1cc(N(CCBr)CCBr)c([N+](=O)[O-])cc1[N+](=…`
CB1 ChEMBL	Q8X6S1	6.05 ~891.3 nM	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O…`

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
ZINC253533390 ZINC	1.000	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC3875368 ZINC	1.000	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC4475105 ZINC	1.000	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC7997568 ZINC	1.000	238.2 Da LogP 0.07 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC1903865821 ZINC	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC254656089 ZINC	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC254656092 ZINC	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC31430192 ZINC	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC31430194 ZINC	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC6093527 ZINC	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC6132789 ZINC	0.739	264.2 Da LogP 0.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC13558894 ZINC	0.727	262.3 Da LogP 4.43 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(-c2ccc(-c3ccc(O)cc3)cc2)cc1`
ZINC4013999 ZINC	0.725	254.2 Da LogP 0.67 TPSA 132.6	✓ Ro5	Alert	`CN(C)c1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4014002 ZINC	0.714	282.3 Da LogP 1.45 TPSA 132.6	✓ Ro5	Alert	`CCN(CC)c1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O…`
ZINC226823333 ZINC	0.708	290.2 Da LogP 1.29 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C\C=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)…`
ZINC2568036 ZINC	0.673	314.3 Da LogP 1.74 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(…`
ZINC4773940 ZINC	0.667	280.2 Da LogP 1.02 TPSA 109.6	✓ Ro5	✓ Clean	`CN(C)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)…`
ZINC3129777 ZINC	0.656	254.2 Da LogP -0.30 TPSA 172.5	✓ Ro5	✓ Clean	`NC(=O)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC1803 ZINC	0.652	224.2 Da LogP 0.55 TPSA 101.0	✓ Ro5	✓ Clean	`O=C1NCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC8602860 ZINC	0.652	224.2 Da LogP 0.55 TPSA 101.0	✓ Ro5	✓ Clean	`O=C1NCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC100492888 ZINC	0.625	254.2 Da LogP -0.22 TPSA 138.3	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2cc(O)c([N+](=O)[O-])o2)C(=O)N1`
ZINC71772497 ZINC	0.625	252.2 Da LogP 0.42 TPSA 109.3	✓ Ro5	✓ Clean	`CN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O`
ZINC113418 ZINC	0.617	225.2 Da LogP 0.97 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC250090469 ZINC	0.617	225.2 Da LogP 0.97 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1`
ZINC7997571 ZINC	0.617	225.2 Da LogP 0.97 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC391103 ZINC	0.615	220.0 Da LogP 2.00 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1ccc(I)cc1`
ZINC299888247 ZINC	0.612	238.2 Da LogP 0.94 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC299888248 ZINC	0.612	238.2 Da LogP 0.94 TPSA 101.0	✓ Ro5	✓ Clean	`C[C@@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1`
ZINC16892587 ZINC	0.604	241.2 Da LogP 1.69 TPSA 89.0	✓ Ro5	✓ Clean	`O=C1SCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC1693520 ZINC	0.604	241.2 Da LogP 1.69 TPSA 89.0	✓ Ro5	✓ Clean	`O=C1SCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC1482118 ZINC	0.600	268.2 Da LogP -0.26 TPSA 129.5	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CO`
ZINC1693540 ZINC	0.592	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCCN1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC17063750 ZINC	0.592	240.2 Da LogP 0.71 TPSA 83.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=N\N2CCNC2=S)o1`
ZINC2156 ZINC	0.592	240.2 Da LogP 0.71 TPSA 83.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=N/N2CCNC2=S)o1`
ZINC8580437 ZINC	0.592	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`O=C1OCCCN1/N=C\c1ccc([N+](=O)[O-])o1`
ZINC148017094 ZINC	0.583	238.2 Da LogP 0.07 TPSA 118.0	✓ Ro5	✓ Clean	`O=C1CNC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1`
ZINC1693537 ZINC	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC334 ZINC	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC4759153 ZINC	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC4759154 ZINC	0.580	239.2 Da LogP 1.36 TPSA 98.2	✓ Ro5	✓ Clean	`C[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1`
ZINC4774376 ZINC	0.578	292.3 Da LogP 1.24 TPSA 118.4	✓ Ro5	✓ Clean	`C=CCNC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)…`
ZINC57600426 ZINC	0.578	223.2 Da LogP 2.01 TPSA 71.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=N/N2CCCCC2)o1`
ZINC71772495 ZINC	0.577	296.2 Da LogP -0.13 TPSA 146.6	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O`
ZINC12428972 ZINC	0.571	214.2 Da LogP 3.51 TPSA 65.2	✓ Ro5	Alert	`Oc1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC136152 ZINC	0.571	200.2 Da LogP 2.69 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Cc2ccc(O)cc2)cc1`
ZINC1510311 ZINC	0.571	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2ccc(O)cc2)cc1`
ZINC1567925 ZINC	0.571	287.2 Da LogP 1.97 TPSA 74.9	✓ Ro5	✓ Clean	`O=C1CN(/N=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1`
ZINC17109586 ZINC	0.571	287.2 Da LogP 1.97 TPSA 74.9	✓ Ro5	✓ Clean	`O=C1CN(/N=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1`
ZINC2924369 ZINC	0.571	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC33961815 ZINC	0.571	210.2 Da LogP 2.50 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(C#Cc2ccc(O)cc2)cc1`

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.