Protein target profile

HT085_RS00165

class II fructose-bisphosphate aldolase

Genome: NZ_AP023069.1 Gene: WHOF_00393 E8M63_03360 fda N776_09175 fba NGO_0034 TUM19854C_00290 NCTC11421_02895 WHOF_00031C 3D evidence: Experimental + AlphaFold DB model UniProt A0AA44U8L5 UniProt Q5FAI4 UniProt A0A1D3HPF5

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Length 354

Direct ligand evidence 0 156 total records

Functional annotation 1 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

Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Structure available Experimental + AlphaFold DB model Ligand evidence via structure/bioactivity 6 structural and 100 bioactivity records.

Risks to review

No major risk signal surfaced in the loaded evidence.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein. No FPocket pocket score No selected computational pocket-druggability value is available.

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 off-target: Hit

Essentiality

Essential (DEG): Y

Localization

Localization: Cytoplasmic

Binding-site evidence

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 Low

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MALVSMRQLLDHAAENSYGLPAFNVNNLEQMRAIMEAADQVNAPVIVQASAGARKYAGAPFLRHLILAAVEEFPHIPVVMHQDHGASPDVCQRSIQLGFSSVMMDGSLLEDGKTPSSYEYNVNATRTVVNFSHACGVSVEGEIGVLGNLETGEAGEEDGVGAAGKLSHDQMLTSVEDAVRFVKDTGVDALAIAVGTSHGAYKFTRPPTGDVLRIDRIKEIHQALPNTHIVMHGSSSVPQEWLKVINEYGGNIGETYGVPVEEIVEGIKHGVRKVNIDTDLRLASTGAVRRYLAENPSDFDPRKYLGKTIEAMKQICLDRYLAFGCEGQAGKIKPVSLEKMASRYAKGELNQIVK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

4.1.2.13

Gene Ontology (GO)

GO:0004332 Catalysis of the reaction: beta-D-fructose 1,6-bisphosphate = D-glyceraldehyde 3-phosphate + dihydroxyacetone phosphate.
GO:0008270 Binding to a zinc ion (Zn).
GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	354	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	354	InterPro	IPR013785	Aldolase-type TIM barrel
1	329	NCBIfam	TIGR00167	ketose-bisphosphate aldolase
1	329	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
345	354	Coils	Coil	Coil
2	333	PANTHER	PTHR30304	D-TAGATOSE-1,6-BISPHOSPHATE ALDOLASE
1	329	PIRSF	PIRSF001359	F_bP_aldolase_II
4	328	Pfam	PF01116	Fructose-bisphosphate aldolase class-II
4	328	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
1	329	SUPERFAMILY	SSF51569	Aldolase
6	327	CDD	cd00947	TBP_aldolase_IIB
6	327	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
1	345	FunFam	G3DSA:3.20.20.70:FF:000111	Fructose-1,6-bisphosphate aldolase
3	349	NCBIfam	TIGR01521	fructose-bisphosphate aldolase class II
3	349	InterPro	IPR006412	Fructose-bisphosphate aldolase, class II, Calvin cycle subtype
73	85	ProSitePatterns	PS00602	Fructose-bisphosphate aldolase class-II signature 1.
73	85	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II

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 #6

0.428

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Surrounding area

Site 2 FPocket #7

0.242

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Surrounding area

Site 3 FPocket #9

0.209

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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

0.22

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Surrounding area

Site 2 P2Rank #2

0.074

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Surrounding area

Site 3 P2Rank #3

0.042

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Surrounding area

Site 4 P2Rank #4

0.036

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Surrounding area

Site 5 P2Rank #5

0.027

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Surrounding area

All structural evidence 1 experimental · 1 predicted

Structural evidence

1 + 1

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
PDB 5U4N	X-ray	1.60 Å	A	100.0% 1-354	PDBe RCSB PDBj File	Viewing
AlphaFold DB HT085_RS00165	AlphaFold DB	—	—	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.

156 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 106 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

13P PDB via homolog 170.1 Da · LogP -1.34 · TPSA 104.1 Open detail RCSB PDB

HDX PDB via homolog Detail RCSB PDB

P6F PDB via homolog Detail RCSB PDB

P6T PDB via homolog Detail RCSB PDB

PGH 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
13P RCSB PDB	2FJK	Q703I2	170.1 Da LogP -1.34 TPSA 104.1	✓ Ro5	✓ Clean	`C(C(=O)COP(=O)(O)O)O`
HDX RCSB PDB	3OHI	A8B2U2	329.1 Da LogP -0.66 TPSA 166.5	✓ Ro5	✓ Clean	`C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O`
P6F RCSB PDB	3GB6	A8B2U2	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(…`
P6T RCSB PDB	3GAY	A8B2U2	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP…`
PGH RCSB PDB	2ISV	A8B2U2	171.0 Da LogP -1.40 TPSA 116.1	✓ Ro5	✓ Clean	`C(C(=O)NO)OP(=O)(O)O`
YT3 RCSB PDB	1RVG	Q9RHA2	88.9 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Y+3]`

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
CHEMBL2374039 ChEMBL	A8B2U2	7.45 ~35.5 nM	565.6 Da LogP 4.84 TPSA 108.4	1 viol.	Alert	`COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4…`
CHEMBL1440703 ChEMBL	A8B2U2	7.35 ~44.7 nM	293.2 Da LogP 1.03 TPSA 120.6	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O`
CHEMBL1450505 ChEMBL	A8B2U2	7.00 ~100.0 nM	417.5 Da LogP 1.59 TPSA 110.2	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)…`
CHEMBL1456821 ChEMBL	A8B2U2	7.00 ~100.0 nM	396.4 Da LogP 3.05 TPSA 86.3	✓ Ro5	Alert	`O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccccc2)C(=O)…`
90R ChEMBL	A8B2U2	6.95 ~112.2 nM	188.2 Da LogP 1.72 TPSA 54.4	✓ Ro5	Alert	`CC1=CC(=O)c2c(cccc2O)C1=O`
CHEMBL1299200 ChEMBL	A8B2U2	6.90 ~125.9 nM	445.5 Da LogP 2.63 TPSA 99.2	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(…`
CHEMBL1302605 ChEMBL	A8B2U2	6.90 ~125.9 nM	443.5 Da LogP 2.21 TPSA 104.1	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)C…`
CHEMBL1384253 ChEMBL	A8B2U2	6.90 ~125.9 nM	283.3 Da LogP 2.55 TPSA 76.2	✓ Ro5	Alert	`CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O`
CHEMBL1397270 ChEMBL	A8B2U2	6.90 ~125.9 nM	270.2 Da LogP 0.24 TPSA 97.7	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C=O`
CHEMBL1400375 ChEMBL	A8B2U2	6.90 ~125.9 nM	287.3 Da LogP 0.27 TPSA 71.5	✓ Ro5	Alert	`O=C1C=C(NCCN2CCOCC2)C(=O)c2cnccc21`
CHEMBL1438627 ChEMBL	A8B2U2	6.90 ~125.9 nM	362.4 Da LogP 0.53 TPSA 100.6	✓ Ro5	Alert	`CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1…`
CHEMBL1516738 ChEMBL	A8B2U2	6.90 ~125.9 nM	413.5 Da LogP 2.76 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC…`
CHEMBL2095095 ChEMBL	A8B2U2	6.90 ~125.9 nM	394.5 Da LogP 4.12 TPSA 75.6	✓ Ro5	Alert	`O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2cccc…`
CHEMBL579318 ChEMBL	A8B2U2	6.90 ~125.9 nM	346.3 Da LogP 2.69 TPSA 89.3	✓ Ro5	Alert	`Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O`
CHEMBL1300968 ChEMBL	A8B2U2	6.85 ~141.3 nM	364.9 Da LogP 3.20 TPSA 90.3	✓ Ro5	✓ Clean	`CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N`
CHEMBL1362561 ChEMBL	A8B2U2	6.85 ~141.3 nM	399.4 Da LogP 2.22 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC3CC3…`
CHEMBL1379611 ChEMBL	A8B2U2	6.85 ~141.3 nM	421.4 Da LogP 3.02 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc…`
CHEMBL1383632 ChEMBL	A8B2U2	6.85 ~141.3 nM	452.6 Da LogP 4.34 TPSA 86.3	✓ Ro5	Alert	`CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O…`
CHEMBL1413344 ChEMBL	A8B2U2	6.85 ~141.3 nM	371.5 Da LogP 3.99 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCC…`
CHEMBL1501444 ChEMBL	A8B2U2	6.85 ~141.3 nM	424.5 Da LogP 3.66 TPSA 86.3	✓ Ro5	Alert	`Cc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3cccc…`
CHEMBL1501987 ChEMBL	A8B2U2	6.85 ~141.3 nM	285.3 Da LogP 1.02 TPSA 106.7	✓ Ro5	✓ Clean	`CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O`
CHEMBL1612112 ChEMBL	A8B2U2	6.85 ~141.3 nM	518.6 Da LogP 4.71 TPSA 111.0	1 viol.	✓ Clean	`C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)c…`
CHEMBL2000517 ChEMBL	A8B2U2	6.85 ~141.3 nM	410.5 Da LogP 3.82 TPSA 95.8	✓ Ro5	Alert	`O=C1C(Nc2ccc(O)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2c…`
CHEMBL417727 ChEMBL	A8B2U2	6.85 ~141.3 nM	223.2 Da LogP 2.31 TPSA 60.2	✓ Ro5	Alert	`Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2`
CHEMBL51931 ChEMBL	A8B2U2	6.85 ~141.3 nM	208.2 Da LogP 2.73 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2ccccc2-c2ccccc21`
CHEMBL1450700 ChEMBL	A8B2U2	6.80 ~158.5 nM	409.5 Da LogP 4.02 TPSA 63.7	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)…`
CHEMBL1488123 ChEMBL	A8B2U2	6.80 ~158.5 nM	479.5 Da LogP 2.74 TPSA 108.4	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc…`
CHEMBL580421 ChEMBL	A8B2U2	6.80 ~158.5 nM	241.2 Da LogP 2.05 TPSA 66.7	✓ Ro5	Alert	`CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12`
CHEMBL1349727 ChEMBL	A8B2U2	6.75 ~177.8 nM	338.4 Da LogP 4.40 TPSA 51.2	✓ Ro5	Alert	`O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1`
CHEMBL1410459 ChEMBL	A8B2U2	6.75 ~177.8 nM	501.6 Da LogP 3.98 TPSA 99.2	1 viol.	✓ Clean	`COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)…`
CHEMBL1455727 ChEMBL	A8B2U2	6.75 ~177.8 nM	385.4 Da LogP 1.98 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CC3)…`
CHEMBL1482469 ChEMBL	A8B2U2	6.75 ~177.8 nM	427.5 Da LogP 3.15 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC…`
CHEMBL1576815 ChEMBL	A8B2U2	6.75 ~177.8 nM	256.1 Da LogP 0.68 TPSA 58.4	✓ Ro5	✓ Clean	`C[n+]1cccc2c(Br)ccc([O-])c21.O`
CHEMBL3189714 ChEMBL	A8B2U2	6.75 ~177.8 nM	408.5 Da LogP 4.43 TPSA 75.6	✓ Ro5	Alert	`Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1…`
CHEMBL3193835 ChEMBL	A8B2U2	6.75 ~177.8 nM	399.2 Da LogP 4.00 TPSA 70.0	✓ Ro5	Alert	`C/N=C1\C(=O)c2ccccc2C(O)=C1N(C(C)=O)c1ccc(Br)cc1`
CHEMBL3196108 ChEMBL	A8B2U2	6.75 ~177.8 nM	366.5 Da LogP 3.13 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
CHEMBL36536 ChEMBL	A8B2U2	6.75 ~177.8 nM	355.4 Da LogP 3.47 TPSA 40.2	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3`
CHEMBL1358655 ChEMBL	A8B2U2	6.70 ~199.5 nM	427.5 Da LogP 3.51 TPSA 72.9	✓ Ro5	✓ Clean	`COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1…`
CHEMBL1556891 ChEMBL	A8B2U2	6.70 ~199.5 nM	514.6 Da LogP 5.22 TPSA 86.3	2 viol.	Alert	`O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccc(CCCc3ccc…`
CHEMBL3190181 ChEMBL	A8B2U2	6.70 ~199.5 nM	408.5 Da LogP 4.43 TPSA 75.6	✓ Ro5	Alert	`Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=…`
CHEMBL1412077 ChEMBL	A8B2U2	6.65 ~223.9 nM	265.3 Da LogP 3.44 TPSA 52.3	✓ Ro5	Alert	`CCOc1ccc2noc3c2c1C(=O)c1ccccc1-3`
CHEMBL1463714 ChEMBL	A8B2U2	6.65 ~223.9 nM	486.6 Da LogP 4.64 TPSA 86.3	✓ Ro5	Alert	`O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2cccc(Cc3cccc…`
CHEMBL1583199 ChEMBL	A8B2U2	6.65 ~223.9 nM	323.4 Da LogP 1.87 TPSA 108.1	✓ Ro5	✓ Clean	`N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12`
CHEMBL1605896 ChEMBL	A8B2U2	6.65 ~223.9 nM	419.4 Da LogP 0.17 TPSA 130.4	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C(CO)C…`
CHEMBL1412043 ChEMBL	A8B2U2	6.64 ~229.1 nM	230.2 Da LogP 2.40 TPSA 71.5	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Oc1cccnc1O`
CHEMBL1332996 ChEMBL	A8B2U2	6.60 ~251.2 nM	437.6 Da LogP 4.80 TPSA 63.7	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC…`
CHEMBL1363175 ChEMBL	A8B2U2	6.60 ~251.2 nM	423.5 Da LogP 3.10 TPSA 97.1	✓ Ro5	✓ Clean	`C=CC1=C2C=C(C3CC3)N(CCCCO)C=C2C(=O)C(C)(OC(=O)c…`
CHEMBL1408156 ChEMBL	A8B2U2	6.60 ~251.2 nM	524.6 Da LogP 4.93 TPSA 96.7	1 viol.	✓ Clean	`CC(C)OCCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)…`
CHEMBL1411593 ChEMBL	A8B2U2	6.60 ~251.2 nM	423.5 Da LogP 4.27 TPSA 63.7	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3…`
CHEMBL1432707 ChEMBL	A8B2U2	6.60 ~251.2 nM	316.3 Da LogP 0.62 TPSA 85.8	✓ Ro5	Alert	`COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1`
CHEMBL1445776 ChEMBL	A8B2U2	6.60 ~251.2 nM	360.4 Da LogP 2.01 TPSA 77.3	✓ Ro5	Alert	`O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21`
CHEMBL1456371 ChEMBL	A8B2U2	6.60 ~251.2 nM	313.8 Da LogP 4.70 TPSA 37.0	✓ Ro5	✓ Clean	`S=C(Nc1cccc(Cl)c1)Nc1cccc2cnccc12`
CHEMBL1503359 ChEMBL	A8B2U2	6.60 ~251.2 nM	214.2 Da LogP 0.89 TPSA 83.0	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2[nH]c(O)nc21`
CHEMBL1527778 ChEMBL	A8B2U2	6.60 ~251.2 nM	385.4 Da LogP 2.00 TPSA 90.0	✓ Ro5	✓ Clean	`C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=…`
CHEMBL1579122 ChEMBL	A8B2U2	6.60 ~251.2 nM	513.5 Da LogP 3.13 TPSA 133.2	1 viol.	Alert	`CC(=O)Nc1ccc(S(=O)(=O)[N-]C2=C([n+]3ccn(-c4cccc…`
CHEMBL1982305 ChEMBL	A8B2U2	6.60 ~251.2 nM	446.5 Da LogP 4.06 TPSA 112.9	✓ Ro5	Alert	`Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=…`
CHEMBL36654 ChEMBL	A8B2U2	6.60 ~251.2 nM	279.3 Da LogP 3.17 TPSA 21.7	✓ Ro5	✓ Clean	`CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3`
CHEMBL1558183 ChEMBL	A8B2U2	6.59 ~257.0 nM	293.4 Da LogP 3.61 TPSA 44.7	✓ Ro5	Alert	`CCN(CC)c1ccc(N=C2C(=O)Nc3ccccc32)cc1`
CHEMBL1324388 ChEMBL	A8B2U2	6.55 ~281.8 nM	359.5 Da LogP 3.71 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CC(C)C`
CHEMBL1330843 ChEMBL	A8B2U2	6.55 ~281.8 nM	465.5 Da LogP 3.02 TPSA 99.2	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc…`
CHEMBL1368001 ChEMBL	A8B2U2	6.55 ~281.8 nM	458.6 Da LogP 2.55 TPSA 93.2	✓ Ro5	✓ Clean	`CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)…`
CHEMBL1402720 ChEMBL	A8B2U2	6.55 ~281.8 nM	377.4 Da LogP 1.40 TPSA 104.1	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C(CO)…`
CHEMBL1471498 ChEMBL	A8B2U2	6.55 ~281.8 nM	398.4 Da LogP 3.41 TPSA 110.0	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O…`
CHEMBL1498509 ChEMBL	A8B2U2	6.55 ~281.8 nM	284.3 Da LogP 4.40 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21`
CHEMBL1528757 ChEMBL	A8B2U2	6.55 ~281.8 nM	304.2 Da LogP 2.73 TPSA 70.5	✓ Ro5	✓ Clean	`Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F`
CHEMBL1567571 ChEMBL	A8B2U2	6.55 ~281.8 nM	355.2 Da LogP 3.87 TPSA 51.2	✓ Ro5	Alert	`CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O`
CHEMBL1996724 ChEMBL	A8B2U2	6.55 ~281.8 nM	451.5 Da LogP 4.08 TPSA 104.7	✓ Ro5	Alert	`CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3cccc…`
CHEMBL2006503 ChEMBL	A8B2U2	6.55 ~281.8 nM	442.9 Da LogP 5.08 TPSA 75.6	1 viol.	Alert	`Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2cccc…`
CHEMBL11417 ChEMBL	A8B2U2	6.50 ~316.2 nM	506.5 Da LogP 2.32 TPSA 197.2	2 viol.	Alert	`COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC…`
CHEMBL1307463 ChEMBL	A8B2U2	6.50 ~316.2 nM	401.4 Da LogP 4.31 TPSA 97.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2…`
CHEMBL1321873 ChEMBL	A8B2U2	6.50 ~316.2 nM	403.5 Da LogP 3.87 TPSA 72.9	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCOC…`
CHEMBL1333811 ChEMBL	A8B2U2	6.50 ~316.2 nM	478.5 Da LogP 4.52 TPSA 87.5	✓ Ro5	✓ Clean	`CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3…`
CHEMBL1352586 ChEMBL	A8B2U2	6.50 ~316.2 nM	442.5 Da LogP 3.91 TPSA 149.1	✓ Ro5	✓ Clean	`CCCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+…`
CHEMBL1364457 ChEMBL	A8B2U2	6.50 ~316.2 nM	450.5 Da LogP 2.45 TPSA 102.9	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3cc…`
CHEMBL1374974 ChEMBL	A8B2U2	6.50 ~316.2 nM	474.6 Da LogP 4.50 TPSA 76.6	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3cc…`
CHEMBL1415290 ChEMBL	A8B2U2	6.50 ~316.2 nM	403.4 Da LogP 1.46 TPSA 99.2	✓ Ro5	✓ Clean	`COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=…`
CHEMBL1454614 ChEMBL	A8B2U2	6.50 ~316.2 nM	243.3 Da LogP 1.13 TPSA 46.6	✓ Ro5	Alert	`O=C1C=C(N2CCOCC2)c2ccccc2C1=O`
CHEMBL1482438 ChEMBL	A8B2U2	6.50 ~316.2 nM	470.0 Da LogP 4.24 TPSA 91.2	✓ Ro5	Alert	`CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=…`
CHEMBL1502410 ChEMBL	A8B2U2	6.50 ~316.2 nM	446.5 Da LogP 4.28 TPSA 86.3	✓ Ro5	Alert	`CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=…`
CHEMBL1502772 ChEMBL	A8B2U2	6.50 ~316.2 nM	457.5 Da LogP 3.82 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)…`
CHEMBL1520694 ChEMBL	A8B2U2	6.50 ~316.2 nM	514.4 Da LogP 4.35 TPSA 91.2	1 viol.	Alert	`CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Br)cc3)C(=…`
CHEMBL1573197 ChEMBL	A8B2U2	6.50 ~316.2 nM	366.4 Da LogP 1.64 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1`
CHEMBL1711 ChEMBL	A8B2U2	6.50 ~316.2 nM	247.7 Da LogP 1.55 TPSA 72.7	✓ Ro5	Alert	`CC(C)NCC(O)c1ccc(O)c(O)c1.Cl`
CHEMBL1864348 ChEMBL	A8B2U2	6.50 ~316.2 nM	352.4 Da LogP 2.83 TPSA 76.9	✓ Ro5	Alert	`Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
CHEMBL3195749 ChEMBL	A8B2U2	6.50 ~316.2 nM	452.5 Da LogP 3.91 TPSA 101.9	✓ Ro5	Alert	`COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2cc…`
CHEMBL53753 ChEMBL	A8B2U2	6.50 ~316.2 nM	330.2 Da LogP 3.57 TPSA 62.7	✓ Ro5	✓ Clean	`CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1`
CHEMBL602990 ChEMBL	A8B2U2	6.50 ~316.2 nM	284.3 Da LogP 2.54 TPSA 73.6	✓ Ro5	Alert	`CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O`
CHEMBL1984884 ChEMBL	A8B2U2	6.49 ~323.6 nM	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1/N=C/c1c(O)ccc2ccccc12`
CHEMBL1407701 ChEMBL	A8B2U2	6.45 ~354.8 nM	425.6 Da LogP 4.51 TPSA 63.7	✓ Ro5	✓ Clean	`CC(C)CN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=…`
CHEMBL1411556 ChEMBL	A8B2U2	6.45 ~354.8 nM	503.6 Da LogP 4.79 TPSA 82.1	1 viol.	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccc…`
CHEMBL1432476 ChEMBL	A8B2U2	6.45 ~354.8 nM	212.3 Da LogP 2.40 TPSA 46.3	✓ Ro5	✓ Clean	`CCN1C(=O)c2cccc3c(N)ccc1c23`
CHEMBL1496231 ChEMBL	A8B2U2	6.45 ~354.8 nM	352.3 Da LogP 2.39 TPSA 90.7	✓ Ro5	Alert	`COC(CNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O)OC`
CHEMBL1525711 ChEMBL	A8B2U2	6.45 ~354.8 nM	464.5 Da LogP 4.27 TPSA 87.5	✓ Ro5	✓ Clean	`CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3…`
CHEMBL1535633 ChEMBL	A8B2U2	6.45 ~354.8 nM	441.4 Da LogP 2.68 TPSA 137.3	✓ Ro5	Alert	`CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+…`
CHEMBL1537553 ChEMBL	A8B2U2	6.45 ~354.8 nM	307.3 Da LogP 2.29 TPSA 57.6	✓ Ro5	Alert	`O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O`
CHEMBL1541973 ChEMBL	A8B2U2	6.45 ~354.8 nM	318.8 Da LogP 2.59 TPSA 49.4	✓ Ro5	Alert	`O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21`
CHEMBL3199639 ChEMBL	A8B2U2	6.45 ~354.8 nM	422.5 Da LogP 4.74 TPSA 75.6	✓ Ro5	Alert	`Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O…`
CHEMBL505670 ChEMBL	A8B2U2	6.45 ~354.8 nM	290.3 Da LogP 1.92 TPSA 109.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12`
CHEMBL586031 ChEMBL	A8B2U2	6.45 ~354.8 nM	362.4 Da LogP 3.88 TPSA 58.6	✓ Ro5	Alert	`COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O`
CHEMBL600734 ChEMBL	A8B2U2	6.45 ~354.8 nM	428.5 Da LogP 4.25 TPSA 66.5	✓ Ro5	Alert	`CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccc…`

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
ZINC13155007 ZINC	1.000	366.5 Da LogP 3.13 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(C=NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
ZINC13813283 ZINC	1.000	270.2 Da LogP 0.24 TPSA 97.7	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C=O`
ZINC1390358 ZINC	1.000	364.9 Da LogP 3.20 TPSA 90.3	✓ Ro5	✓ Clean	`CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N`
ZINC1757986 ZINC	1.000	290.3 Da LogP 1.92 TPSA 109.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12`
ZINC18008470 ZINC	1.000	457.2 Da LogP 1.43 TPSA 117.3	✓ Ro5	✓ Clean	`NC1=NN=C(N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)n…`
ZINC18056840 ZINC	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1/N=C/c1c(O)ccc2ccccc12`
ZINC18323995 ZINC	1.000	293.4 Da LogP 3.61 TPSA 44.7	✓ Ro5	Alert	`CCN(CC)c1ccc(/N=C2/C(=O)Nc3ccccc32)cc1`
ZINC204356 ZINC	1.000	316.4 Da LogP 2.19 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1`
ZINC21289032 ZINC	1.000	330.2 Da LogP 3.57 TPSA 62.7	✓ Ro5	✓ Clean	`CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1`
ZINC228761 ZINC	1.000	236.3 Da LogP 3.97 TPSA 37.2	✓ Ro5	Alert	`c1coc(C2Nc3cccc4cccc(c34)N2)c1`
ZINC2295296 ZINC	1.000	458.3 Da LogP 4.01 TPSA 95.7	✓ Ro5	Alert	`CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccc…`
ZINC240941 ZINC	1.000	245.9 Da LogP 2.52 TPSA 34.1	✓ Ro5	Alert	`O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl`
ZINC254590804 ZINC	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1N=Cc1c(O)ccc2ccccc12`
ZINC3246073 ZINC	1.000	323.4 Da LogP 1.87 TPSA 108.1	✓ Ro5	✓ Clean	`N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12`
ZINC368832 ZINC	1.000	293.2 Da LogP 1.03 TPSA 120.6	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O`
ZINC4738149 ZINC	1.000	366.5 Da LogP 3.13 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
ZINC4837433 ZINC	1.000	375.5 Da LogP 3.21 TPSA 90.7	✓ Ro5	Alert	`CN(C)c1ncnc2c1N=C1CC(C)(C)CC(NCCCC(=O)O)=C1S2`
ZINC4935510 ZINC	1.000	401.4 Da LogP 4.31 TPSA 97.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2…`
ZINC509166 ZINC	1.000	304.2 Da LogP 2.73 TPSA 70.5	✓ Ro5	✓ Clean	`Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F`
ZINC5495321 ZINC	1.000	362.4 Da LogP 0.53 TPSA 100.6	✓ Ro5	Alert	`CC(=O)NC1=C(N(C)[C@@H]2CCS(=O)(=O)C2)C(=O)c2ccc…`
ZINC5495323 ZINC	1.000	362.4 Da LogP 0.53 TPSA 100.6	✓ Ro5	Alert	`CC(=O)NC1=C(N(C)[C@H]2CCS(=O)(=O)C2)C(=O)c2cccc…`
ZINC79737 ZINC	1.000	225.2 Da LogP -0.59 TPSA 70.0	✓ Ro5	✓ Clean	`CC1=C[C@@]2(O)OCCN(CCO)C2=CC1=O`
ZINC79739 ZINC	1.000	225.2 Da LogP -0.59 TPSA 70.0	✓ Ro5	✓ Clean	`CC1=C[C@]2(O)OCCN(CCO)C2=CC1=O`
ZINC95920280 ZINC	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1/N=C\c1c(O)ccc2ccccc12`
ZINC13326693 ZINC	0.977	330.4 Da LogP 2.58 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCCC1`
ZINC4997193 ZINC	0.977	394.5 Da LogP 3.91 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1`
ZINC2329680 ZINC	0.975	369.4 Da LogP 4.00 TPSA 49.3	✓ Ro5	✓ Clean	`Oc1cccc2ccc[n+](C[C@@H](O)Cn3c4ccccc4c4ccccc43)…`
ZINC903341 ZINC	0.975	369.4 Da LogP 4.00 TPSA 49.3	✓ Ro5	✓ Clean	`Oc1cccc2ccc[n+](C[C@H](O)Cn3c4ccccc4c4ccccc43)c…`
ZINC56652 ZINC	0.966	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@H](O)c1ccc(O)c(O)c1`
ZINC56653 ZINC	0.966	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@@H](O)c1ccc(O)c(O)c1`
ZINC13326691 ZINC	0.955	302.3 Da LogP 1.80 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCC1`
ZINC13326682 ZINC	0.909	288.3 Da LogP 1.41 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CC1`
ZINC1092781 ZINC	0.860	430.2 Da LogP 3.23 TPSA 95.7	✓ Ro5	Alert	`COC(=O)C(C(=O)OC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc…`
ZINC6058531 ZINC	0.839	396.3 Da LogP 0.81 TPSA 117.3	✓ Ro5	✓ Clean	`NC1=NN=C(N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)n…`
ZINC6058533 ZINC	0.839	396.3 Da LogP 0.81 TPSA 117.3	✓ Ro5	✓ Clean	`NC1=NN=C(N2N=C(c3ccc(F)cc3)C[C@]2(O)C(F)(F)F)n2…`
ZINC20677639 ZINC	0.833	389.5 Da LogP 3.30 TPSA 79.7	✓ Ro5	Alert	`COC(=O)CCCNC1=C2Sc3ncnc(N(C)C)c3N=C2CC(C)(C)C1`
ZINC100035877 ZINC	0.820	476.4 Da LogP 2.31 TPSA 188.0	✓ Ro5	Alert	`COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4cccc(O…`
ZINC16667398 ZINC	0.816	398.5 Da LogP 1.60 TPSA 84.3	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1`
ZINC3623226 ZINC	0.806	262.2 Da LogP -0.33 TPSA 134.6	✓ Ro5	✓ Clean	`CCc1nc2c3no[n+]([O-])c3c3no[n+]([O-])c3c2[nH]1`
ZINC8692041 ZINC	0.800	424.5 Da LogP 1.83 TPSA 100.6	✓ Ro5	Alert	`CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@@H]…`
ZINC8692042 ZINC	0.800	424.5 Da LogP 1.83 TPSA 100.6	✓ Ro5	Alert	`CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@H]1…`
ZINC9422251 ZINC	0.796	301.3 Da LogP 0.25 TPSA 115.9	✓ Ro5	✓ Clean	`COCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O`
ZINC3291850 ZINC	0.791	313.8 Da LogP 4.70 TPSA 37.0	✓ Ro5	✓ Clean	`S=C(Nc1ccc(Cl)cc1)Nc1cccc2cnccc12`
ZINC5093907 ZINC	0.784	394.5 Da LogP 3.05 TPSA 82.9	✓ Ro5	✓ Clean	`CC(=O)Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c…`
ZINC1386220 ZINC	0.783	348.4 Da LogP 2.69 TPSA 90.3	✓ Ro5	✓ Clean	`CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N`
ZINC4124129 ZINC	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c2no…`
ZINC4124130 ZINC	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCOCC2)c2n…`
ZINC4124131 ZINC	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c2n…`
ZINC4124132 ZINC	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)[C@H]1CCCC[C@H]1C(…`
ZINC1390409 ZINC	0.778	322.8 Da LogP 2.04 TPSA 90.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N`

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.