KpATCC43816 Protein target profile

MFS transporter, sugar porter family protein

Accession: VK055_4629

Gene: AIK83163.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GWT6

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Length 478

Pocket druggability (P2Rank · AlphaFold DB model) 0.966

Direct ligand evidence 0 154 total records

Functional annotation 0 EC 5 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. Second pocket predictor agrees P2Rank predicted binding-site probability 0.97. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 4 structural and 100 bioactivity records.

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 34.722 Lower values reduce human off-target concern.
Human E-value: 4.3e-22
Gut microbiome similarity: 3.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 37.888 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 90.15 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 A0A0H3GWT6

Pocket Pocket 1

Druggability (FPocket) 0.873

Structure A0A0H3GWT6

Pocket Pocket 27

ColabFold model

P2Rank 0.96 · Pocket 1

FPocket 0.72 · Pocket 29

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 148 / 4744 genomes with a hit

Prevalence 3.1%

Cross-references

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

Sequence

UniProt A0A0H3GWT6

Chemistry

ChEMBL CHEMBL5661873 ChEMBL CHEMBL5661842 ChEMBL CHEMBL5661847 ChEMBL CHEMBL5661848 ChEMBL CHEMBL4448899 ChEMBL CHEMBL5661896 ChEMBL CHEMBL5661910 ChEMBL CHEMBL5661838 ChEMBL CHEMBL5661843 ChEMBL CHEMBL5661878 ChEMBL CHEMBL5661885 ChEMBL CHEMBL5661888 ChEMBL CHEMBL5661828 ChEMBL CHEMBL5661865 ChEMBL CHEMBL5661934 ChEMBL CHEMBL4092369 ChEMBL CHEMBL5661849 ChEMBL CHEMBL5661852 ChEMBL CHEMBL5661908 ChEMBL CHEMBL5661921 ChEMBL CHEMBL5661901 ChEMBL CHEMBL5661932 ChEMBL CHEMBL5661884 ChEMBL CHEMBL5661892 ChEMBL CHEMBL5661918 ChEMBL CHEMBL5661930 ChEMBL CHEMBL5661940 ChEMBL CHEMBL3781913 ChEMBL CHEMBL5661915 ChEMBL CHEMBL5661919 ChEMBL CHEMBL5661850 ChEMBL CHEMBL3780239 ChEMBL CHEMBL5661933 ChEMBL CHEMBL5661907 ChEMBL CHEMBL4645691 ChEMBL CHEMBL5661913 ChEMBL CHEMBL5661874 ChEMBL CHEMBL5661939 ChEMBL CHEMBL5661911 ChEMBL CHEMBL5661922 ChEMBL CHEMBL5661833 ChEMBL CHEMBL5661929 ChEMBL CHEMBL4289139 ChEMBL CHEMBL4647311 ChEMBL CHEMBL5661834 ChEMBL CHEMBL5661890 ChEMBL CHEMBL4634839 ChEMBL CHEMBL4445670 ChEMBL CHEMBL5661859 ChEMBL CHEMBL3781331 ChEMBL CHEMBL592105 ChEMBL CHEMBL3780972 ChEMBL CHEMBL3781548 ChEMBL CHEMBL5661942 ChEMBL CHEMBL5661845 ChEMBL CHEMBL3781151 ChEMBL CHEMBL4634011 ChEMBL CHEMBL3780144 ChEMBL CHEMBL4634177 ChEMBL CHEMBL4645191 ChEMBL CHEMBL5754009 ChEMBL CHEMBL5767973 ChEMBL CHEMBL5769176 ChEMBL CHEMBL5799651 ChEMBL CHEMBL5801060 ChEMBL CHEMBL5806013 ChEMBL CHEMBL5841689 ChEMBL CHEMBL5869783 ChEMBL CHEMBL5885621 ChEMBL CHEMBL5896977 ChEMBL CHEMBL5983371 ChEMBL CHEMBL5984458 ChEMBL CHEMBL5993683 ChEMBL CHEMBL6007266 ChEMBL CHEMBL4633651 ChEMBL CHEMBL5661925 ChEMBL CHEMBL3780372 ChEMBL CHEMBL3781149 ChEMBL CHEMBL547470 ChEMBL CHEMBL3780785 ChEMBL CHEMBL4638234 ChEMBL CHEMBL5661895 ChEMBL CHEMBL3780717 ChEMBL CHEMBL3781835 ChEMBL CHEMBL5661862 ChEMBL CHEMBL5661920 ChEMBL CHEMBL3781535 ChEMBL CHEMBL5661927 ChEMBL CHEMBL5661924 ChEMBL CHEMBL3780460 ChEMBL CHEMBL5661867 ChEMBL CHEMBL5661935 ChEMBL CHEMBL3780043 ChEMBL CHEMBL4648466 ChEMBL CHEMBL111738 ChEMBL CHEMBL4649311 ChEMBL CHEMBL50588 ChEMBL CHEMBL3780235 ChEMBL CHEMBL3781654 ChEMBL CHEMBL5661909

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MNNAQTHLKMGYVWTICLVAACGGLLFGYDWVVIGGAKPFYEAWFSITDPAQSGWAMSSALLGCIFGALISGWCADKLGRKLPLILSAVLFSASAWGTAVASHFDMFVVYRIVGGVGIGLASALSPLYIAEVSPAEKRGRFVAVNQLTIVIGVLAAQLINLMIAEPVEPGATQQMIVDSWNGQMGWRWMFGAELVPALAFLVLMFFVPESPRWLMKAGKPERARAALERIGSADYADRILREIAHTLEKDNNKVSYGALLAPQVKPIVIIGMVLAIFQQWCGINVIFNYAQEIFASAGFDINSTLKSIVATGVVNLVFTIAALPLVDKIGRRKLMLLGASGLTLIYVLIAGAYAMGIMGWPVLLLVLAAIAIYALTLAPVTWVLLAEIFPNRVRGLAMSLGTLALWIACFLLTYTFPLLNAGLGAAGSFLLYGVICAAGYLYILRNVPETKGITLEALEEQLAQRHTGVNAAKQEQMR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

69 records

Show feature table

Start	End	DB	Term	Name
278	288	PRINTS	PR00171	Sugar transporter signature
113	138	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
113	138	InterPro	IPR005829	Sugar transporter, conserved site
444	478	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
304	326	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	339	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
322	339	InterPro	IPR005829	Sugar transporter, conserved site
16	460	Pfam	PF00083	Sugar (and other) transporter
16	460	InterPro	IPR005828	Major facilitator, sugar transporter-like
82	102	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
35	53	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
328	333	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
5	457	NCBIfam	TIGR00879	sugar porter family MFS transporter
5	457	InterPro	IPR003663	Sugar/inositol transporter
397	416	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
362	384	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
184	207	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	75	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
386	396	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
455	475	Coils	Coil	Coil
142	164	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
267	289	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
241	471	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
241	471	InterPro	IPR036259	MFS transporter superfamily
307	327	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
76	81	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
417	421	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
54	75	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	451	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
16	451	InterPro	IPR020846	Major facilitator superfamily domain
108	127	PRINTS	PR00171	Sugar transporter signature
108	127	InterPro	IPR003663	Sugar/inositol transporter
24	34	PRINTS	PR00171	Sugar transporter signature
24	34	InterPro	IPR003663	Sugar/inositol transporter
278	288	InterPro	IPR003663	Sugar/inositol transporter
363	384	PRINTS	PR00171	Sugar transporter signature
363	384	InterPro	IPR003663	Sugar/inositol transporter
386	398	PRINTS	PR00171	Sugar transporter signature
386	398	InterPro	IPR003663	Sugar/inositol transporter
165	183	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
184	206	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	107	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
108	129	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
335	357	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
130	140	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	449	CDD	cd17359	MFS_XylE_like
71	88	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
71	88	InterPro	IPR005829	Sugar transporter, conserved site
82	104	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
334	356	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	130	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
141	164	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
357	361	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
362	385	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
422	444	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	237	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
5	237	InterPro	IPR036259	MFS transporter superfamily
288	306	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
8	460	SUPERFAMILY	SSF103473	MFS general substrate transporter
8	460	InterPro	IPR036259	MFS transporter superfamily
422	443	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
208	266	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
396	418	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	467	PANTHER	PTHR48020	PROTON MYO-INOSITOL COTRANSPORTER
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
5	466	FunFam	G3DSA:1.20.1250.20:FF:000122	D-xylose transporter XylE
267	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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 27 4.0 Å 24 shared residues 77% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.089

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Surrounding area

Pocket 3 P2Rank #3

0.085

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Surrounding area

Pocket 4 P2Rank #4

0.038

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Surrounding area

Pocket 5 P2Rank #5

0.03

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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 #27

0.873 Unusual size

Likely same site as P2Rank 1 4.0 Å 24 shared residues 77% of smaller site

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.96

Likely same site as FPocket 29 4.8 Å 25 shared residues 71% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.105

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Surrounding area

Pocket 3 P2Rank #3

0.056

Likely same site as FPocket 29 7.3 Å 10 shared residues 91% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.015

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Surrounding area

Pocket 5 P2Rank #5

0.012

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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_A0A0H3GWT6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4629	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.

154 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 104 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

37X PDB via homolog 568.7 Da · LogP -0.45 · TPSA 198.8 Open detail RCSB PDB

F00 PDB via homolog Detail RCSB PDB

OLC PDB via homolog Detail RCSB PDB

Y01 PDB via homolog Detail RCSB PDB

CHEMBL5661873 ChEMBL via homolog · pchembl 9.52 (~0.3 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
37X RCSB PDB	5C65	P11169	568.7 Da LogP -0.45 TPSA 198.8	3 viol.	✓ Clean	`CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@…`
F00 RCSB PDB	7CRZ	P11169	332.4 Da LogP 1.11 TPSA 99.4	✓ Ro5	✓ Clean	`C=CCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1…`
OLC RCSB PDB	7CRZ	P11169	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O`
Y01 RCSB PDB	5C65	P11169	486.7 Da LogP 7.80 TPSA 63.6	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]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
CHEMBL5661873 ChEMBL	P11166	9.52 ~0.3 nM	508.5 Da LogP 4.04 TPSA 135.9	1 viol.	✓ Clean	`COc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…`
CHEMBL5661842 ChEMBL	P11166	9.00 ~1.0 nM	514.4 Da LogP 4.31 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)cc(F)c23)c(C(F)(…`
CHEMBL5661847 ChEMBL	P11166	9.00 ~1.0 nM	499.5 Da LogP 4.86 TPSA 102.9	✓ Ro5	✓ Clean	`CCc1ccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…`
CHEMBL5661848 ChEMBL	P11166	9.00 ~1.0 nM	442.5 Da LogP 3.46 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc…`
CHEMBL4448899 ChEMBL	P11166	8.70 ~2.0 nM	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661896 ChEMBL	P11166	8.70 ~2.0 nM	529.3 Da LogP 5.40 TPSA 96.5	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cn2)c(C)c1NC(=O)c1cc(C(F)(F)F)…`
CHEMBL5661910 ChEMBL	P11166	8.70 ~2.0 nM	514.4 Da LogP 4.31 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(F)cc23)c(C(F)(…`
CHEMBL5661838 ChEMBL	P11166	8.52 ~3.0 nM	428.4 Da LogP 3.15 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc…`
CHEMBL5661843 ChEMBL	P11166	8.52 ~3.0 nM	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F…`
CHEMBL5661878 ChEMBL	P11166	8.52 ~3.0 nM	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661885 ChEMBL	P11166	8.52 ~3.0 nM	546.3 Da LogP 6.14 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)c(F)c2)c(C)c1NC(=O)c1cc(C(F)(F…`
CHEMBL5661888 ChEMBL	P11166	8.52 ~3.0 nM	512.9 Da LogP 4.68 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3c(Cl)cccc23)c(C(F)(F)…`
CHEMBL5661828 ChEMBL	P11166	8.40 ~4.0 nM	518.5 Da LogP 6.05 TPSA 96.5	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3nccs3)nc3ccccc23)c(C(F)(F)F)…`
CHEMBL5661865 ChEMBL	P11166	8.40 ~4.0 nM	528.3 Da LogP 6.00 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)…`
CHEMBL5661934 ChEMBL	P11166	8.40 ~4.0 nM	497.4 Da LogP 3.56 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4092369 ChEMBL	P11166	8.31 ~4.9 nM	577.7 Da LogP 3.28 TPSA 151.0	1 viol.	✓ Clean	`C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL5661849 ChEMBL	P11166	8.30 ~5.0 nM	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccc(F)cc23)c(C(F)(F)F…`
CHEMBL5661852 ChEMBL	P11166	8.30 ~5.0 nM	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661908 ChEMBL	P11166	8.30 ~5.0 nM	555.4 Da LogP 5.20 TPSA 112.1	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661921 ChEMBL	P11166	8.30 ~5.0 nM	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3c(F)cccc23)c(C(F)(F)F…`
CHEMBL5661901 ChEMBL	P11166	8.22 ~6.0 nM	478.4 Da LogP 4.03 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn…`
CHEMBL5661932 ChEMBL	P11166	8.22 ~6.0 nM	521.3 Da LogP 6.27 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…`
CHEMBL5661884 ChEMBL	P11166	8.15 ~7.1 nM	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4cc…`
CHEMBL5661892 ChEMBL	P11166	8.15 ~7.1 nM	485.4 Da LogP 4.61 TPSA 102.9	✓ Ro5	✓ Clean	`Cc1ccccc1Cn1nc(C(F)(F)F)c(NC(=O)c2cc(C(N)=O)nc3…`
CHEMBL5661918 ChEMBL	P11166	8.15 ~7.1 nM	428.4 Da LogP 3.15 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)cnn1Cc1ccc…`
CHEMBL5661930 ChEMBL	P11166	8.15 ~7.1 nM	516.5 Da LogP 4.73 TPSA 114.3	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3ncnn3C)nc3ccccc23)c(C(F)(F)F…`
CHEMBL5661940 ChEMBL	P11166	8.15 ~7.1 nM	470.5 Da LogP 4.27 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(C)C)nn…`
CHEMBL3781913 ChEMBL	P11169	8.10 ~7.9 nM	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661915 ChEMBL	P11166	8.10 ~7.9 nM	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c…`
CHEMBL5661919 ChEMBL	P11166	8.10 ~7.9 nM	546.3 Da LogP 6.14 TPSA 83.6	2 viol.	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F…`
CHEMBL5661850 ChEMBL	P11166	8.05 ~8.9 nM	539.4 Da LogP 5.32 TPSA 102.9	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3780239 ChEMBL	P11169	8.00 ~10.0 nM	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661933 ChEMBL	P11166	8.00 ~10.0 nM	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cnccc23)c(C(F)(F)F)nn…`
CHEMBL5661907 ChEMBL	P11166	7.96 ~11.0 nM	485.4 Da LogP 4.61 TPSA 102.9	✓ Ro5	✓ Clean	`Cc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…`
CHEMBL4645691 ChEMBL	P11169	7.92 ~12.0 nM	498.6 Da LogP 4.99 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[…`
CHEMBL5661913 ChEMBL	P11166	7.92 ~12.0 nM	502.5 Da LogP 4.23 TPSA 126.7	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661874 ChEMBL	P11166	7.85 ~14.1 nM	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ccncc23)c(C(F)(F)F)nn…`
CHEMBL5661939 ChEMBL	P11166	7.75 ~17.8 nM	492.5 Da LogP 4.34 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…`
CHEMBL5661911 ChEMBL	P11166	7.72 ~19.1 nM	482.4 Da LogP 3.86 TPSA 126.7	✓ Ro5	✓ Clean	`N#Cc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)…`
CHEMBL5661922 ChEMBL	P11166	7.70 ~20.0 nM	575.3 Da LogP 6.98 TPSA 59.8	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(…`
CHEMBL5661833 ChEMBL	P11166	7.62 ~24.0 nM	508.5 Da LogP 4.04 TPSA 135.9	1 viol.	✓ Clean	`COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)…`
CHEMBL5661929 ChEMBL	P11166	7.60 ~25.1 nM	496.4 Da LogP 4.17 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4289139 ChEMBL	P11166	7.59 ~25.7 nM	550.0 Da LogP 6.29 TPSA 64.6	2 viol.	✓ Clean	`N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=…`
CHEMBL4647311 ChEMBL	P11169	7.58 ~26.3 nM	498.6 Da LogP 4.64 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL5661834 ChEMBL	P11166	7.58 ~26.3 nM	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661890 ChEMBL	P11166	7.50 ~31.6 nM	497.4 Da LogP 3.56 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL4634839 ChEMBL	P11169	7.48 ~33.1 nM	512.6 Da LogP 5.03 TPSA 114.1	2 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL4445670 ChEMBL	P11166	7.46 ~34.7 nM	515.5 Da LogP 3.28 TPSA 100.7	1 viol.	✓ Clean	`CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)…`
CHEMBL5661859 ChEMBL	P11166	7.46 ~34.7 nM	485.5 Da LogP 3.49 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3scnc23)c(C(F)(F)F)nn1…`
CHEMBL3781331 ChEMBL	P11169	7.43 ~37.2 nM	429.5 Da LogP 2.25 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)…`
CHEMBL592105 ChEMBL	P11166	7.42 ~38.0 nM	389.5 Da LogP 4.17 TPSA 30.0	✓ Ro5	Alert	`CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2…`
CHEMBL3780972 ChEMBL	P11169	7.40 ~39.8 nM	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cc(F)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL3781548 ChEMBL	P11169	7.40 ~39.8 nM	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2F)CC1`
CHEMBL5661942 ChEMBL	P11166	7.37 ~42.7 nM	535.3 Da LogP 6.83 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(C(C)c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F…`
CHEMBL5661845 ChEMBL	P11166	7.35 ~44.7 nM	479.4 Da LogP 3.42 TPSA 139.6	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3ncccc23)c(C(F)(F)F)nn…`
CHEMBL3781151 ChEMBL	P11169	7.34 ~45.7 nM	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1`
CHEMBL4634011 ChEMBL	P11169	7.33 ~46.8 nM	496.6 Da LogP 4.75 TPSA 114.1	✓ Ro5	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL3780144 ChEMBL	P11169	7.30 ~50.1 nM	411.5 Da LogP 3.02 TPSA 83.1	✓ Ro5	✓ Clean	`COc1ccc(C#N)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL4634177 ChEMBL	O97467	7.26 ~55.0 nM	482.5 Da LogP 4.07 TPSA 122.6	✓ Ro5	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc…`
CHEMBL4645191 ChEMBL	O97467	7.26 ~55.0 nM	525.6 Da LogP 4.09 TPSA 125.1	1 viol.	✓ Clean	`CC(=O)N1CCc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3c…`
CHEMBL5754009 ChEMBL	O97467	7.26 ~55.0 nM	539.6 Da LogP 4.48 TPSA 125.1	1 viol.	✓ Clean	`CC(=O)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(N…`
CHEMBL5767973 ChEMBL	O97467	7.26 ~55.0 nM	553.7 Da LogP 4.72 TPSA 125.1	1 viol.	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…`
CHEMBL5769176 ChEMBL	O97467	7.26 ~55.0 nM	484.6 Da LogP 4.60 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]…`
CHEMBL5799651 ChEMBL	O97467	7.26 ~55.0 nM	510.6 Da LogP 5.93 TPSA 104.8	2 viol.	✓ Clean	`O=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3scc…`
CHEMBL5801060 ChEMBL	O97467	7.26 ~55.0 nM	496.6 Da LogP 5.54 TPSA 104.8	1 viol.	✓ Clean	`O=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3scc…`
CHEMBL5806013 ChEMBL	O97467	7.26 ~55.0 nM	553.7 Da LogP 4.87 TPSA 125.1	1 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL5841689 ChEMBL	O97467	7.26 ~55.0 nM	498.6 Da LogP 4.99 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL5869783 ChEMBL	O97467	7.26 ~55.0 nM	512.6 Da LogP 6.18 TPSA 104.8	2 viol.	✓ Clean	`CCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c…`
CHEMBL5885621 ChEMBL	O97467	7.26 ~55.0 nM	484.6 Da LogP 4.25 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…`
CHEMBL5896977 ChEMBL	O97467	7.26 ~55.0 nM	498.6 Da LogP 4.64 TPSA 114.1	✓ Ro5	✓ Clean	`CCC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]…`
CHEMBL5983371 ChEMBL	O97467	7.26 ~55.0 nM	498.6 Da LogP 4.50 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)CNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]…`
CHEMBL5984458 ChEMBL	O97467	7.26 ~55.0 nM	512.6 Da LogP 4.89 TPSA 114.1	1 viol.	✓ Clean	`CC(C)(C)CNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[…`
CHEMBL5993683 ChEMBL	O97467	7.26 ~55.0 nM	496.6 Da LogP 4.32 TPSA 122.6	✓ Ro5	✓ Clean	`CC(C)CNC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)c…`
CHEMBL6007266 ChEMBL	O97467	7.26 ~55.0 nM	539.6 Da LogP 4.82 TPSA 125.1	1 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL4633651 ChEMBL	P11169	7.24 ~57.5 nM	497.6 Da LogP 4.22 TPSA 116.9	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL5661925 ChEMBL	P11166	7.23 ~58.9 nM	511.3 Da LogP 5.51 TPSA 69.0	2 viol.	✓ Clean	`Cc1nn(CC2CCOCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc…`
CHEMBL3780372 ChEMBL	P11169	7.22 ~60.3 nM	387.4 Da LogP 2.55 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccncc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL3781149 ChEMBL	P11169	7.22 ~60.3 nM	372.4 Da LogP 2.85 TPSA 70.3	✓ Ro5	✓ Clean	`Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL547470 ChEMBL	P11166	7.20 ~63.1 nM	478.6 Da LogP 5.01 TPSA 52.2	1 viol.	✓ Clean	`CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)…`
CHEMBL3780785 ChEMBL	P11169	7.19 ~64.6 nM	386.5 Da LogP 3.15 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1`
CHEMBL4638234 ChEMBL	P11169	7.17 ~67.6 nM	482.5 Da LogP 4.36 TPSA 114.1	✓ Ro5	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL5661895 ChEMBL	P11166	7.17 ~67.6 nM	503.4 Da LogP 3.63 TPSA 139.6	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3780717 ChEMBL	P11169	7.16 ~69.2 nM	381.4 Da LogP 3.01 TPSA 73.9	✓ Ro5	✓ Clean	`N#Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1`
CHEMBL3781835 ChEMBL	P11169	7.16 ~69.2 nM	387.4 Da LogP 2.55 TPSA 72.2	✓ Ro5	✓ Clean	`COc1cccnc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661862 ChEMBL	P11166	7.13 ~74.1 nM	512.5 Da LogP 5.99 TPSA 96.5	2 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(C(F)(F)F…`
CHEMBL5661920 ChEMBL	P11166	7.11 ~77.6 nM	498.4 Da LogP 2.96 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL3781535 ChEMBL	P11166	7.10 ~79.4 nM	405.4 Da LogP 2.68 TPSA 72.2	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ncccc2F)CC1`
CHEMBL5661927 ChEMBL	P11166	7.09 ~81.3 nM	536.5 Da LogP 4.92 TPSA 103.9	1 viol.	✓ Clean	`Cc1c(NC(=O)c2cc(C(=O)N3CCC3)nc3cc(F)ccc23)c(C(F…`
CHEMBL5661924 ChEMBL	P11166	7.06 ~87.1 nM	535.3 Da LogP 6.46 TPSA 59.8	2 viol.	✓ Clean	`Cc1nn(CCc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)n…`
CHEMBL3780460 ChEMBL	P11169	7.05 ~89.1 nM	422.4 Da LogP 3.43 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cc(F)cc(F)c2)CC1`
CHEMBL5661867 ChEMBL	P11166	7.05 ~89.1 nM	487.4 Da LogP 3.16 TPSA 152.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…`
CHEMBL5661935 ChEMBL	P11166	7.03 ~93.3 nM	442.4 Da LogP 5.51 TPSA 59.8	1 viol.	✓ Clean	`Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…`
CHEMBL3780043 ChEMBL	P11169	7.02 ~95.5 nM	400.5 Da LogP 3.46 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1`
CHEMBL4648466 ChEMBL	P11169	7.01 ~97.7 nM	470.5 Da LogP 4.21 TPSA 114.1	✓ Ro5	✓ Clean	`CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…`
CHEMBL111738 ChEMBL	P11166	7.00 ~100.0 nM	672.9 Da LogP 4.09 TPSA 174.6	2 viol.	✓ Clean	`C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC…`
CHEMBL4649311 ChEMBL	P11166	6.98 ~104.7 nM	557.7 Da LogP 5.29 TPSA 108.1	2 viol.	✓ Clean	`CC(CF)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(N…`
CHEMBL50588 ChEMBL	P11166	6.97 ~107.2 nM	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…`
CHEMBL3780235 ChEMBL	P11169	6.96 ~109.6 nM	416.5 Da LogP 3.16 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2OC)CC1`
CHEMBL3781654 ChEMBL	P11166	6.96 ~109.6 nM	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cccc(F)c1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL5661909 ChEMBL	P11166	6.96 ~109.6 nM	468.5 Da LogP 6.36 TPSA 73.0	1 viol.	✓ Clean	`Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)Nc3c(C)nn(Cc4ccc(…`

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
ZINC104201097 ZINC	1.000	339.8 Da LogP 4.65 TPSA 72.5	✓ Ro5	Alert	`Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N\c1ccc(Cl)cc1`
ZINC11592912 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@H]([C@@H](O)CC2CC(=O)NC(=O…`
ZINC11679768 ZINC	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[…`
ZINC12353732 ZINC	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1`
ZINC1245411 ZINC	1.000	400.5 Da LogP 3.46 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1`
ZINC1310350 ZINC	1.000	374.4 Da LogP 3.28 TPSA 50.1	✓ Ro5	✓ Clean	`Fc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
ZINC13719850 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C(=O…`
ZINC1501016315 ZINC	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016316 ZINC	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC18168913 ZINC	1.000	339.8 Da LogP 4.65 TPSA 72.5	✓ Ro5	Alert	`Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N/c1ccc(Cl)cc1`
ZINC1857524289 ZINC	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1`
ZINC2038077523 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2115567 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O…`
ZINC252484626 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…`
ZINC252484627 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…`
ZINC253494688 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1`
ZINC253839016 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC2567912 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC…`
ZINC25781619 ZINC	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C…`
ZINC299811549 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…`
ZINC3201918 ZINC	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C…`
ZINC32840893 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840901 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840903 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC33503689 ZINC	1.000	314.4 Da LogP 2.67 TPSA 106.5	✓ Ro5	✓ Clean	`N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1`
ZINC3830746 ZINC	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[…`
ZINC3830747 ZINC	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…`
ZINC3871566 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1`
ZINC3871567 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1`
ZINC3871569 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1`
ZINC3872170 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(…`
ZINC3872171 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[…`
ZINC3872172 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)…`
ZINC402718 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1`
ZINC4073970 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)N…`
ZINC4362176 ZINC	1.000	279.4 Da LogP 3.75 TPSA 28.2	✓ Ro5	Alert	`CN(C)CCCNc1c2ccccc2nc2ccccc12`
ZINC5528197 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@@H]([C@@H](O)CC2CC(=O)NC(=…`
ZINC5529502 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@H](C)C(=O)[C@H]([C@@H](O)CC2CC(=O)NC…`
ZINC6787 ZINC	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1`
ZINC72107414 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C[C@H]([C@H](O)CC2CC(=O)NC(=O)…`
ZINC725433050 ZINC	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC725433052 ZINC	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC76945157 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]…`
ZINC7997818 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1`
ZINC7998095 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1`
ZINC8579261 ZINC	1.000	281.4 Da LogP 1.04 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)…`
ZINC8618456 ZINC	1.000	242.2 Da LogP 0.73 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc([C@@H](O)c3ccccc3)[nH]c12`
ZINC8618458 ZINC	1.000	242.2 Da LogP 0.73 TPSA 94.7	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc([C@H](O)c3ccccc3)[nH]c12`
ZINC898523 ZINC	1.000	480.6 Da LogP 4.94 TPSA 52.2	✓ Ro5	✓ Clean	`CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@…`
ZINC954 ZINC	1.000	265.3 Da LogP 0.50 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)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.