Protein target profile

KP13_01311

Methylmalonate semialdehyde dehydrogenase acylating

Genome: KpKP13 Gene: AHE46625.1 iolA 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GLS8

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Length 501

Pocket druggability 0.542

Direct ligand evidence 0 161 total records

Functional annotation 0 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 0.54. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.82. 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 (%): 44.094 Lower values reduce human off-target concern.
Human E-value: 1.3000000000000001e-71
Gut microbiome similarity: 2.7% 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.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 96.66 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 0.542

Structure A0A0H3GLS8

Pocket Pocket 2

P2Rank 0.819

Structure A0A0H3GLS8

Pocket Pocket 1

ColabFold model

FPocket 0.623 · Pocket 17

P2Rank 0.768 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 127 / 4744 genomes with a hit

Prevalence 2.7%

Cross-references

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

Sequence

UniProt A0A0H3GLS8

Chemistry

ChEMBL CHEMBL1607827 ChEMBL CHEMBL1498452 ChEMBL CHEMBL1200628 ChEMBL CHEMBL1542395 ChEMBL CHEMBL600769 ChEMBL CHEMBL1441067 ChEMBL CHEMBL1576608 ChEMBL CHEMBL2369196 ChEMBL CHEMBL4207222 ChEMBL CHEMBL4206892 ChEMBL CHEMBL1300462 ChEMBL CHEMBL1328800 ChEMBL CHEMBL1361393 ChEMBL CHEMBL1376427 ChEMBL CHEMBL3189457 ChEMBL CHEMBL4207514 ChEMBL CHEMBL4211904 ChEMBL CHEMBL4212671 ChEMBL CHEMBL4215704 ChEMBL CHEMBL1336893 ChEMBL CHEMBL1492006 ChEMBL CHEMBL4202680 ChEMBL CHEMBL4206272 ChEMBL CHEMBL4206606 ChEMBL CHEMBL4207617 ChEMBL CHEMBL4209722 ChEMBL CHEMBL1327135 ChEMBL CHEMBL1489143 ChEMBL CHEMBL1507858 ChEMBL CHEMBL4212891 ChEMBL CHEMBL4213848 ChEMBL CHEMBL4218688 ChEMBL CHEMBL1355293 ChEMBL CHEMBL1575066 ChEMBL CHEMBL3189647 ChEMBL CHEMBL4213604 ChEMBL CHEMBL4214724 ChEMBL CHEMBL4217115 ChEMBL CHEMBL44746 ChEMBL 3AK ChEMBL CHEMBL1330916 ChEMBL CHEMBL1509142 ChEMBL CHEMBL4207953 ChEMBL CHEMBL4210671 ChEMBL CHEMBL4205368 ChEMBL CHEMBL4205805 ChEMBL CHEMBL4215957 ChEMBL CHEMBL1415854 ChEMBL CHEMBL154580 ChEMBL CHEMBL1562420 ChEMBL CHEMBL1569332 ChEMBL CHEMBL1464178 ChEMBL CHEMBL4205051 ChEMBL CHEMBL4207423 ChEMBL CHEMBL4210811 ChEMBL CHEMBL4213304 ChEMBL CHEMBL4216229 ChEMBL ASD ChEMBL CHEMBL1200916 ChEMBL CHEMBL1406724 ChEMBL CHEMBL1556750 ChEMBL CHEMBL4202477 ChEMBL CHEMBL4204486 ChEMBL CHEMBL4204489 ChEMBL CHEMBL4214314 ChEMBL CHEMBL1347603 ChEMBL CHEMBL1392444 ChEMBL CHEMBL4203073 ChEMBL CHEMBL4208724 ChEMBL CHEMBL4213024 ChEMBL CHEMBL4214162 ChEMBL CHEMBL4216465 ChEMBL CHEMBL4209360 ChEMBL CHEMBL4214533 ChEMBL CHEMBL1324679 ChEMBL CHEMBL1471745 ChEMBL CHEMBL1514398 ChEMBL CHEMBL1526262 ChEMBL CHEMBL1539436 ChEMBL CHEMBL275742 ChEMBL CHEMBL4209616 ChEMBL CHEMBL1341327 ChEMBL CHEMBL4204849 ChEMBL CHEMBL4214428 ChEMBL CHEMBL1429775 ChEMBL CHEMBL1507462 ChEMBL CHEMBL4209231 ChEMBL WI5 ChEMBL CHEMBL1594492 ChEMBL CHEMBL4203770 ChEMBL CHEMBL4210851 ChEMBL CHEMBL4216402 ChEMBL 3XG ChEMBL CHEMBL120563 ChEMBL CHEMBL1321591 ChEMBL CHEMBL1364014 ChEMBL CHEMBL1388301 ChEMBL CHEMBL4210133 ChEMBL CHEMBL445719 ChEMBL CHEMBL567622

Sequence

Primary amino-acid sequence viewer.

MTITGNFIGGKTVISSSNETMPVYDPATGKAVREVTVSTAQEVSEAIQVARDAFDSWSRTTPLRRARVLFNFKMLLEQHVEELAGIIVSEHGKVWSDALGELTRGMEVVEFACGIPHLIKGEYSSDVGTGVDSYSLMQPLGVVAGITPFNFPAMVPMWMFPLALACGNSFVLKPPALAPTAAVRLAELLKEAGLPDGVFNVVHCSNEDAEQLYTDPRIAAVSFVGSSGVAEYIYKTASAHGKRVQAFGAAKNHAIVMPDADLDATVNAIMGGAFGSAGERCMALPVVVAVGDETADKLIARLKPLVEALKVGPGCMRGQEENEMGPVVSDTHQKKVLGYIDKGESEGAKLVVDGRKLRVPGYDAGYYVGGTLFDHVTPEMTIWREEIFGPVLGIVRAADYDSALELVNSHEFGNGSAVFTSNGHTAREFVHDVQAGMVGVNVPVPVPMAFHSFGGWKRSVFGALNVHGPDGVRFYTRMKTATVRWPAGQQTVSEFSMPTLG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

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:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.
GO:0004491 Catalysis of the reaction: 2-methyl-3-oxopropanoate + CoA + NAD+ = propanoyl-CoA + hydrogencarbonate + NADH + H+. Can also use malonate (3-oxopropanoate) as a substrate. The reaction occurs in two steps with the decarboxylation process preceding CoA-binding. Bicarbonate rather than CO2 is released as a final product.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
5	499	PANTHER	PTHR43866	MALONATE-SEMIALDEHYDE DEHYDROGENASE
5	499	InterPro	IPR010061	Methylmalonate-semialdehyde dehydrogenase
249	454	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
249	454	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
2	485	SUPERFAMILY	SSF53720	ALDH-like
2	485	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
23	462	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
23	462	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
249	454	FunFam	G3DSA:3.40.309.10:FF:000002	Methylmalonate-semialdehyde dehydrogenase (Acylating)
4	485	CDD	cd07085	ALDH_F6_MMSDH
4	485	InterPro	IPR010061	Methylmalonate-semialdehyde dehydrogenase
15	480	Pfam	PF00171	Aldehyde dehydrogenase family
15	480	InterPro	IPR015590	Aldehyde dehydrogenase domain
8	255	FunFam	G3DSA:3.40.605.10:FF:000003	Methylmalonate-semialdehyde dehydrogenase [acylating]
6	485	NCBIfam	TIGR01722	CoA-acylating methylmalonate-semialdehyde dehydrogenase
6	485	InterPro	IPR010061	Methylmalonate-semialdehyde dehydrogenase

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 #2

0.542

Likely same site as P2Rank 2 2.4 Å 12 shared residues 80% of smaller site

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Surrounding area

Site 2 FPocket #8

0.451

Likely same site as P2Rank 1 4.3 Å 12 shared residues 80% 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

0.819

Likely same site as FPocket 8 4.3 Å 12 shared residues 80% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.534

Likely same site as FPocket 2 2.4 Å 12 shared residues 80% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.124

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Surrounding area

Site 4 P2Rank #4

0.015

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Surrounding area

Site 5 P2Rank #5

0.008

Likely same site as FPocket 8 7.7 Å 4 shared residues 50% 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

0.768

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Surrounding area

Site 2 P2Rank #2

0.438

Likely same site as FPocket 17 1.1 Å 11 shared residues 92% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.156

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Surrounding area

Site 4 P2Rank #4

0.051

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Surrounding area

Site 5 P2Rank #5

0.029

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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_A0A0H3GLS8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01311	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.

161 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 111 records from similar proteins

Structural ligands 11 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

6ZU PDB via homolog 344.4 Da · LogP 3.03 · TPSA 73.6 Open detail RCSB PDB

7PE PDB via homolog Detail RCSB PDB

A5Y PDB via homolog Detail RCSB PDB

DTT PDB via homolog Detail RCSB PDB

K9P 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
6ZU RCSB PDB	5L2N	P00352	344.4 Da LogP 3.03 TPSA 73.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3`
7PE RCSB PDB	2WOX	Q9HTJ1	310.4 Da LogP 0.10 TPSA 75.6	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCO`
A5Y RCSB PDB	6DUM	P00352	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5CO…`
DTT RCSB PDB	4CBB	Q9HTJ1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
K9P RCSB PDB	5AC2	P00352	297.4 Da LogP 4.58 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C`
M39 RCSB PDB	5TEI	P00352	366.4 Da LogP 3.85 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F`
PE4 RCSB PDB	4CAZ	Q9HTJ1	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
SIN RCSB PDB	6WSA	Q3JLL8	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TAP RCSB PDB	4GO2	P28037	759.5 Da LogP -3.00 TPSA 350.6	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…`
TOE RCSB PDB	2XDR	Q9HTJ1	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`
TXE RCSB PDB	5AC2	P00352	667.5 Da LogP -2.95 TPSA 317.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL1607827 ChEMBL	P00352	8.49 ~3.2 nM	434.7 Da LogP 4.31 TPSA 21.8	✓ Ro5	✓ Clean	`CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1`
CHEMBL1498452 ChEMBL	P00352	8.46 ~3.5 nM	242.2 Da LogP 3.10 TPSA 15.3	✓ Ro5	✓ Clean	`FC(F)(F)c1ccc2c(c1)N1CCCC1CN2`
CHEMBL1200628 ChEMBL	P00352	8.35 ~4.5 nM	1485.7 Da LogP 0.53 TPSA 530.5	3 viol.	✓ Clean	`CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O…`
CHEMBL1542395 ChEMBL	P00352	8.35 ~4.5 nM	385.9 Da LogP 3.28 TPSA 88.2	✓ Ro5	✓ Clean	`CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1`
CHEMBL600769 ChEMBL	P00352	8.35 ~4.5 nM	402.5 Da LogP 3.74 TPSA 42.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O…`
CHEMBL1441067 ChEMBL	P00352	8.30 ~5.0 nM	405.6 Da LogP 6.20 TPSA 31.4	1 viol.	Alert	`Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(S)=Nc1ccccc1`
CHEMBL1576608 ChEMBL	P00352	8.30 ~5.0 nM	259.3 Da LogP 3.55 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc(Sc2ncccc2C(=O)O)cc1C`
CHEMBL2369196 ChEMBL	P00352	8.30 ~5.0 nM	292.3 Da LogP 1.62 TPSA 102.6	✓ Ro5	✓ Clean	`CCO/C(O)=C(\C(=N)NCCCO)C(=O)c1ccccc1`
CHEMBL4207222 ChEMBL	P00352	8.30 ~5.0 nM	490.6 Da LogP 3.18 TPSA 103.6	✓ Ro5	✓ Clean	`COc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(…`
CHEMBL4206892 ChEMBL	P00352	8.26 ~5.5 nM	521.6 Da LogP 3.15 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL1300462 ChEMBL	P00352	8.25 ~5.6 nM	372.2 Da LogP 3.29 TPSA 68.8	✓ Ro5	✓ Clean	`Oc1c2nc3ccc(Br)cc3c-2ncn1CCCn1ccnc1`
CHEMBL1328800 ChEMBL	P00352	8.25 ~5.6 nM	334.7 Da LogP 3.31 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1`
CHEMBL1361393 ChEMBL	P00352	8.25 ~5.6 nM	398.8 Da LogP 5.74 TPSA 58.2	1 viol.	✓ Clean	`CCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1`
CHEMBL1376427 ChEMBL	P00352	8.25 ~5.6 nM	546.7 Da LogP 4.13 TPSA 111.2	1 viol.	✓ Clean	`CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)…`
CHEMBL3189457 ChEMBL	P00352	8.22 ~6.0 nM	310.4 Da LogP 2.52 TPSA 83.4	✓ Ro5	✓ Clean	`C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1`
CHEMBL4207514 ChEMBL	P00352	8.22 ~6.0 nM	514.6 Da LogP 3.88 TPSA 83.8	1 viol.	✓ Clean	`CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL4211904 ChEMBL	P00352	8.22 ~6.0 nM	468.5 Da LogP 4.29 TPSA 77.3	✓ Ro5	✓ Clean	`N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…`
CHEMBL4212671 ChEMBL	P00352	8.22 ~6.0 nM	507.6 Da LogP 3.16 TPSA 97.6	1 viol.	✓ Clean	`CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2cc…`
CHEMBL4215704 ChEMBL	P00352	8.22 ~6.0 nM	470.5 Da LogP 4.54 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)…`
CHEMBL1336893 ChEMBL	P00352	8.15 ~7.1 nM	321.4 Da LogP 2.31 TPSA 53.9	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(S)=NCCCN2CCOCC2)cc1`
CHEMBL1492006 ChEMBL	P00352	8.15 ~7.1 nM	195.3 Da LogP -1.06 TPSA 52.7	✓ Ro5	✓ Clean	`CN(C)CCNS(=O)(=O)N(C)C`
CHEMBL4202680 ChEMBL	P00352	8.15 ~7.1 nM	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL4206272 ChEMBL	P00352	8.15 ~7.1 nM	478.5 Da LogP 3.31 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL4206606 ChEMBL	P00352	8.15 ~7.1 nM	492.6 Da LogP 3.70 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL4207617 ChEMBL	P00352	8.15 ~7.1 nM	495.0 Da LogP 3.83 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C…`
CHEMBL4209722 ChEMBL	P00352	8.15 ~7.1 nM	490.6 Da LogP 3.18 TPSA 103.6	✓ Ro5	✓ Clean	`COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(…`
CHEMBL1327135 ChEMBL	P00352	8.12 ~7.6 nM	212.2 Da LogP 2.63 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCP(=O)(O)c1ccccc1`
CHEMBL1489143 ChEMBL	P00352	8.10 ~7.9 nM	317.4 Da LogP 2.58 TPSA 76.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1`
CHEMBL1507858 ChEMBL	P00352	8.10 ~7.9 nM	443.5 Da LogP 5.81 TPSA 72.5	1 viol.	✓ Clean	`Cc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccc(C)c(C)c2)c2cc…`
CHEMBL4212891 ChEMBL	P00352	8.10 ~7.9 nM	496.5 Da LogP 3.45 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2-c2ccc…`
CHEMBL4213848 ChEMBL	P00352	8.10 ~7.9 nM	511.6 Da LogP 4.13 TPSA 80.5	1 viol.	✓ Clean	`N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…`
CHEMBL4218688 ChEMBL	P00352	8.10 ~7.9 nM	471.5 Da LogP 4.04 TPSA 80.5	✓ Ro5	✓ Clean	`CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL1355293 ChEMBL	P00352	8.05 ~8.9 nM	533.5 Da LogP 6.27 TPSA 46.2	2 viol.	✓ Clean	`CC#CC(C)C(OCOC)C(CC(C)Cc1cc(Br)cc(OCc2ccccc2)c1…`
CHEMBL1575066 ChEMBL	P00352	8.05 ~8.9 nM	312.4 Da LogP 2.96 TPSA 66.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1`
CHEMBL3189647 ChEMBL	P00352	8.05 ~8.9 nM	488.9 Da LogP 4.04 TPSA 103.3	✓ Ro5	✓ Clean	`CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O…`
CHEMBL4213604 ChEMBL	P00352	8.05 ~8.9 nM	496.5 Da LogP 3.45 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2-c2ccc…`
CHEMBL4214724 ChEMBL	P00352	8.05 ~8.9 nM	480.6 Da LogP 3.56 TPSA 94.4	✓ Ro5	✓ Clean	`CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)…`
CHEMBL4217115 ChEMBL	P00352	8.05 ~8.9 nM	498.6 Da LogP 3.70 TPSA 94.4	✓ Ro5	✓ Clean	`CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)…`
CHEMBL44746 ChEMBL	P00352	8.05 ~8.9 nM	260.2 Da LogP 2.86 TPSA 61.8	✓ Ro5	✓ Clean	`COc1c2occc2c(OC)c2c(=O)cc(C)oc12`
3AK ChEMBL	P00352	8.00 ~10.0 nM	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2c3ccccc3C(=O)C2=O`
CHEMBL1330916 ChEMBL	P00352	8.00 ~10.0 nM	384.9 Da LogP 3.49 TPSA 41.4	✓ Ro5	✓ Clean	`CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]…`
CHEMBL1509142 ChEMBL	P00352	8.00 ~10.0 nM	343.9 Da LogP 2.11 TPSA 51.2	✓ Ro5	✓ Clean	`Cl.OC(COCC1COc2ccccc2O1)CN1CCCCC1`
CHEMBL4207953 ChEMBL	P00352	8.00 ~10.0 nM	509.7 Da LogP 3.08 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2N2CCC(C#N)(c3…`
CHEMBL4210671 ChEMBL	P00352	8.00 ~10.0 nM	524.6 Da LogP 2.83 TPSA 90.9	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O…`
CHEMBL4205368 ChEMBL	P00352	7.96 ~11.0 nM	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…`
CHEMBL4205805 ChEMBL	P00352	7.96 ~11.0 nM	538.6 Da LogP 3.22 TPSA 90.9	1 viol.	✓ Clean	`CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O…`
CHEMBL4215957 ChEMBL	P00352	7.96 ~11.0 nM	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2N2CCC(…`
CHEMBL1415854 ChEMBL	P00352	7.95 ~11.2 nM	239.2 Da LogP 2.54 TPSA 38.7	✓ Ro5	✓ Clean	`CSc1nncc(-c2ccc(F)c(F)c2)n1`
CHEMBL154580 ChEMBL	P00352	7.95 ~11.2 nM	182.2 Da LogP 3.21 TPSA 17.1	✓ Ro5	✓ Clean	`C=CC(=O)c1ccc2ccccc2c1`
CHEMBL1562420 ChEMBL	P00352	7.95 ~11.2 nM	207.3 Da LogP 1.81 TPSA 57.9	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/C=C\C#N)cc1`
CHEMBL1569332 ChEMBL	P00352	7.95 ~11.2 nM	393.5 Da LogP 2.59 TPSA 70.6	✓ Ro5	✓ Clean	`CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1`
CHEMBL1464178 ChEMBL	P00352	7.92 ~12.0 nM	450.6 Da LogP 4.20 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC…`
CHEMBL4205051 ChEMBL	P00352	7.92 ~12.0 nM	539.6 Da LogP 3.29 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(…`
CHEMBL4207423 ChEMBL	P00352	7.92 ~12.0 nM	469.6 Da LogP 4.06 TPSA 70.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cn…`
CHEMBL4210811 ChEMBL	P00352	7.92 ~12.0 nM	499.6 Da LogP 4.05 TPSA 80.5	✓ Ro5	✓ Clean	`N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…`
CHEMBL4213304 ChEMBL	P00352	7.92 ~12.0 nM	533.7 Da LogP 3.02 TPSA 106.8	1 viol.	✓ Clean	`COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C…`
CHEMBL4216229 ChEMBL	P00352	7.92 ~12.0 nM	473.6 Da LogP 2.61 TPSA 97.6	✓ Ro5	✓ Clean	`CCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3…`
ASD ChEMBL	P00352	7.90 ~12.6 nM	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…`
CHEMBL1200916 ChEMBL	P00352	7.90 ~12.6 nM	407.0 Da LogP 6.31 TPSA 6.5	1 viol.	✓ Clean	`CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl`
CHEMBL1406724 ChEMBL	P00352	7.90 ~12.6 nM	250.3 Da LogP 3.12 TPSA 42.0	✓ Ro5	✓ Clean	`CSc1ccccc1C(=O)Nc1nccs1`
CHEMBL1556750 ChEMBL	P00352	7.90 ~12.6 nM	272.7 Da LogP 2.79 TPSA 41.5	✓ Ro5	✓ Clean	`O=C(CCl)NN=C(c1ccccc1)c1ccccc1`
CHEMBL4202477 ChEMBL	P00352	7.89 ~12.9 nM	435.5 Da LogP 4.66 TPSA 53.5	✓ Ro5	✓ Clean	`CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3cc…`
CHEMBL4204486 ChEMBL	P00352	7.89 ~12.9 nM	485.0 Da LogP 4.80 TPSA 77.3	✓ Ro5	✓ Clean	`N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…`
CHEMBL4204489 ChEMBL	P00352	7.89 ~12.9 nM	489.6 Da LogP 3.98 TPSA 80.5	✓ Ro5	✓ Clean	`N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)…`
CHEMBL4214314 ChEMBL	P00352	7.89 ~12.9 nM	485.0 Da LogP 2.93 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(…`
CHEMBL1347603 ChEMBL	P00352	7.85 ~14.1 nM	420.5 Da LogP 3.68 TPSA 80.1	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)c…`
CHEMBL1392444 ChEMBL	P00352	7.85 ~14.1 nM	296.4 Da LogP 3.15 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1`
CHEMBL4203073 ChEMBL	P00352	7.85 ~14.1 nM	528.1 Da LogP 4.64 TPSA 80.5	1 viol.	✓ Clean	`N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…`
CHEMBL4208724 ChEMBL	P00352	7.85 ~14.1 nM	506.6 Da LogP 4.09 TPSA 94.4	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL4213024 ChEMBL	P00352	7.85 ~14.1 nM	550.7 Da LogP 3.00 TPSA 100.8	1 viol.	✓ Clean	`CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC…`
CHEMBL4214162 ChEMBL	P00352	7.85 ~14.1 nM	459.6 Da LogP 5.03 TPSA 53.5	1 viol.	✓ Clean	`CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cn…`
CHEMBL4216465 ChEMBL	P00352	7.85 ~14.1 nM	533.7 Da LogP 3.02 TPSA 106.8	1 viol.	✓ Clean	`COc1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)c(C(=O)N3CCN(…`
CHEMBL4209360 ChEMBL	P00352	7.82 ~15.1 nM	463.6 Da LogP 3.59 TPSA 80.5	✓ Ro5	✓ Clean	`CCC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3…`
CHEMBL4214533 ChEMBL	P00352	7.82 ~15.1 nM	538.1 Da LogP 3.67 TPSA 97.6	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C#…`
CHEMBL1324679 ChEMBL	P00352	7.80 ~15.8 nM	343.4 Da LogP 2.16 TPSA 77.1	✓ Ro5	✓ Clean	`CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1`
CHEMBL1471745 ChEMBL	P00352	7.80 ~15.8 nM	261.4 Da LogP 3.14 TPSA 29.5	✓ Ro5	✓ Clean	`CCOc1ccc(C(=O)CCN2CCCCC2)cc1`
CHEMBL1514398 ChEMBL	P00352	7.80 ~15.8 nM	489.6 Da LogP 3.23 TPSA 100.2	✓ Ro5	✓ Clean	`CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@…`
CHEMBL1526262 ChEMBL	P00352	7.80 ~15.8 nM	340.3 Da LogP 4.41 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]`
CHEMBL1539436 ChEMBL	P00352	7.80 ~15.8 nM	401.5 Da LogP 2.47 TPSA 95.6	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1`
CHEMBL275742 ChEMBL	P00352	7.80 ~15.8 nM	259.3 Da LogP 2.58 TPSA 41.5	✓ Ro5	✓ Clean	`CC(C)NC[C@@H](O)COc1cccc2ccccc12`
CHEMBL4209616 ChEMBL	P00352	7.80 ~15.8 nM	496.5 Da LogP 3.45 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…`
CHEMBL1341327 ChEMBL	P00352	7.77 ~17.0 nM	470.5 Da LogP 3.43 TPSA 87.2	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)O…`
CHEMBL4204849 ChEMBL	P00352	7.77 ~17.0 nM	456.6 Da LogP 4.21 TPSA 77.3	✓ Ro5	✓ Clean	`N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…`
CHEMBL4214428 ChEMBL	P00352	7.77 ~17.0 nM	437.6 Da LogP 3.12 TPSA 80.5	✓ Ro5	✓ Clean	`CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3c…`
CHEMBL1429775 ChEMBL	P00352	7.75 ~17.8 nM	359.9 Da LogP 3.51 TPSA 38.8	✓ Ro5	✓ Clean	`Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2`
CHEMBL1507462 ChEMBL	P00352	7.75 ~17.8 nM	308.4 Da LogP 2.95 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1ccccc1C(=O)c1ccccc1`
CHEMBL4209231 ChEMBL	P00352	7.75 ~17.8 nM	536.6 Da LogP 2.75 TPSA 90.9	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC…`
WI5 ChEMBL	P00352	7.75 ~17.8 nM	426.5 Da LogP 4.60 TPSA 43.7	✓ Ro5	✓ Clean	`Cc1c(c2cccc3c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5ccc…`
CHEMBL1594492 ChEMBL	P00352	7.72 ~19.1 nM	364.3 Da LogP 3.33 TPSA 62.7	✓ Ro5	✓ Clean	`CC(C)OCCCN=C(S)NNC(=O)c1ccc(Cl)c(Cl)c1`
CHEMBL4203770 ChEMBL	P00352	7.72 ~19.1 nM	468.5 Da LogP 2.41 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=…`
CHEMBL4210851 ChEMBL	P00352	7.72 ~19.1 nM	478.6 Da LogP 4.62 TPSA 56.8	✓ Ro5	✓ Clean	`O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(…`
CHEMBL4216402 ChEMBL	P00352	7.72 ~19.1 nM	480.6 Da LogP 2.28 TPSA 84.4	✓ Ro5	✓ Clean	`COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(…`
3XG ChEMBL	P00352	7.70 ~20.0 nM	431.6 Da LogP 3.75 TPSA 64.4	✓ Ro5	✓ Clean	`CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4`
CHEMBL120563 ChEMBL	P00352	7.70 ~20.0 nM	240.4 Da LogP 2.06 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)C(=S)SSC(=S)N(C)C`
CHEMBL1321591 ChEMBL	P00352	7.70 ~20.0 nM	290.8 Da LogP 4.38 TPSA 50.4	✓ Ro5	✓ Clean	`CCOc1ccccc1NC(=O)Nc1ccc(Cl)cc1`
CHEMBL1364014 ChEMBL	P00352	7.70 ~20.0 nM	374.8 Da LogP 4.64 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1`
CHEMBL1388301 ChEMBL	P00352	7.70 ~20.0 nM	307.4 Da LogP 2.70 TPSA 65.0	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C`
CHEMBL4210133 ChEMBL	P00352	7.70 ~20.0 nM	466.6 Da LogP 3.24 TPSA 94.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2-c2ccc(C3(C#N…`
CHEMBL445719 ChEMBL	P00352	7.70 ~20.0 nM	260.3 Da LogP 1.08 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(CC)C(=O)CN1C(=O)C(=O)c2ccccc21`
CHEMBL567622 ChEMBL	P00352	7.70 ~20.0 nM	249.3 Da LogP 2.78 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1`

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
ZINC1073236208 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)C(…`
ZINC1075482 ZINC	1.000	384.4 Da LogP 0.27 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c3cc2c(=O)n1C…`
ZINC1075487 ZINC	1.000	384.4 Da LogP 0.27 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c2cc3c(=O)n(C[C@@H]4CCCO4)c(=O)c3cc2c(=O)n1…`
ZINC120294 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC12385735 ZINC	1.000	384.9 Da LogP 3.49 TPSA 41.4	✓ Ro5	✓ Clean	`CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]…`
ZINC12612383 ZINC	1.000	402.5 Da LogP 3.74 TPSA 42.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O…`
ZINC1296322 ZINC	1.000	333.8 Da LogP 3.30 TPSA 56.0	✓ Ro5	✓ Clean	`Fc1cccc(Cl)c1/C=N/n1c(S)nnc1-c1cccnc1`
ZINC1385105 ZINC	1.000	242.2 Da LogP 3.10 TPSA 15.3	✓ Ro5	✓ Clean	`FC(F)(F)c1ccc2c(c1)N1CCC[C@H]1CN2`
ZINC1385106 ZINC	1.000	242.2 Da LogP 3.10 TPSA 15.3	✓ Ro5	✓ Clean	`FC(F)(F)c1ccc2c(c1)N1CCC[C@@H]1CN2`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1657402 ZINC	1.000	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccccc2)c2ccccc21`
ZINC17146518 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@]3(…`
ZINC17146522 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC1793680 ZINC	1.000	217.3 Da LogP 2.41 TPSA 37.4	✓ Ro5	✓ Clean	`CCCCCN1C(=O)C(=O)c2ccccc21`
ZINC18085176 ZINC	1.000	384.4 Da LogP 0.27 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c3cc2c(=O)n1C…`
ZINC183610 ZINC	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])…`
ZINC183612 ZINC	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-]…`
ZINC183614 ZINC	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@H]2NC[C@H](c3ccc([N+](=O)[O-])c…`
ZINC183616 ZINC	1.000	341.4 Da LogP 3.80 TPSA 67.6	✓ Ro5	Alert	`CCN(CC)c1ccc([C@@H]2NC[C@H](c3ccc([N+](=O)[O-])…`
ZINC1846309 ZINC	1.000	223.2 Da LogP -0.38 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1`
ZINC19074752 ZINC	1.000	359.5 Da LogP 4.46 TPSA 58.7	✓ Ro5	✓ Clean	`N#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3`
ZINC2046798 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(…`
ZINC2122814 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H…`
ZINC2276110 ZINC	1.000	306.1 Da LogP 3.72 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21`
ZINC2276591 ZINC	1.000	291.4 Da LogP 2.82 TPSA 58.7	✓ Ro5	✓ Clean	`C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O`
ZINC242958 ZINC	1.000	212.2 Da LogP 2.63 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CC[P@@](=O)(O)c1ccccc1`
ZINC253532761 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC25783468 ZINC	1.000	426.5 Da LogP 4.60 TPSA 43.7	✓ Ro5	✓ Clean	`Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CC…`
ZINC28766051 ZINC	1.000	426.5 Da LogP 4.60 TPSA 43.7	✓ Ro5	✓ Clean	`Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CN1C…`
ZINC2962002 ZINC	1.000	431.6 Da LogP 3.75 TPSA 64.4	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1`
ZINC333360 ZINC	1.000	206.3 Da LogP 1.42 TPSA 35.5	✓ Ro5	✓ Clean	`CN1C(=S)S[C@@](C)(NO)C1(C)C`
ZINC333363 ZINC	1.000	206.3 Da LogP 1.42 TPSA 35.5	✓ Ro5	✓ Clean	`CN1C(=S)S[C@](C)(NO)C1(C)C`
ZINC3871562 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC4081961 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4081965 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC4217444 ZINC	1.000	223.2 Da LogP -0.38 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1`
ZINC4428526 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4521155 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4534097 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=…`
ZINC4758892 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC517085 ZINC	1.000	312.4 Da LogP 2.96 TPSA 66.0	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC522492 ZINC	1.000	249.3 Da LogP 2.78 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1`
ZINC5650743 ZINC	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC56654 ZINC	1.000	260.2 Da LogP 2.86 TPSA 61.8	✓ Ro5	✓ Clean	`COc1c2occc2c(OC)c2c(=O)cc(C)oc12`
ZINC5881455 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC6403917 ZINC	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC8828622 ZINC	1.000	236.4 Da LogP 3.41 TPSA 24.4	✓ Ro5	✓ Clean	`SC1=NC2=C(CCCC2)C2(CCCCC2)N1`

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.