KpATCC43816 Protein target profile

MFS transporter, sugar porter family protein

Accession: VK055_4260

Gene: AIK82804.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GUX1

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Length 453

Pocket druggability (P2Rank · AlphaFold DB model) 0.204

Direct ligand evidence 0 154 total records

Functional annotation 0 EC 6 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

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 (%): 37.736 Lower values reduce human off-target concern.
Human E-value: 9.68e-45
Gut microbiome similarity: 2.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 33.333 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 90.08 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) 0.204

Structure A0A0H3GUX1

Pocket Pocket 1

Druggability (FPocket) 0.66

Structure A0A0H3GUX1

Pocket Pocket 26

ColabFold model

P2Rank 0.968 · Pocket 1

FPocket 0.98 · Pocket 8

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 108 / 4744 genomes with a hit

Prevalence 2.3%

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.

MNWFVSIAAAVAGLLFGLDIGVISGALPFITDHFTLSSQLQEWVVSSMMLGAAIGALFNGWLSFRLGRKYSLMAGAVLFVAGSIGSAFAASVEVLLVARVVLGVAVGIASYTAPLYLSEMASENVRGKMISMYQLMVTLGIVLAFLSDTAFSYSGNWRAMLGVLALPAVILIILVVFLPNSPRWLAEKGRHIEAEEVLRMLRDTSEKARDELNEIRESLKLKQGGWALFKVNRNVRRAVFLGMLLQAMQQFTGMNIIMYYAPRIFKMAGFTTTEQQMIATLVVGLTFMFATFIAVFTVDKAGRKPALKIGFSVMALGTLVLGYCLMQFDNGTASSGLSWLSVGMTMMCIAGYAMSAAPVVWILCSEIQPLKCRDFGITCSTTTNWVSNMIIGATFLTLLDAIGAAGTFWLYTALNVAFIGITFWLIPETKNVTLEHIERNLMAGEKLRNIGNR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 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:0015149 Enables the transfer of a hexose sugar, a monosaccharide with 6 carbon atoms, from one side of a membrane to the other.
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.

67 records

Show feature table

Start	End	DB	Term	Name
157	179	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
96	118	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
129	147	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
385	404	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
148	158	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
277	297	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
238	261	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	430	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
5	430	InterPro	IPR020846	Major facilitator superfamily domain
403	407	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
408	426	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
305	327	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
365	377	PRINTS	PR00171	Sugar transporter signature
365	377	InterPro	IPR003663	Sugar/inositol transporter
13	23	PRINTS	PR00171	Sugar transporter signature
13	23	InterPro	IPR003663	Sugar/inositol transporter
342	363	PRINTS	PR00171	Sugar transporter signature
342	363	InterPro	IPR003663	Sugar/inositol transporter
249	259	PRINTS	PR00171	Sugar transporter signature
249	259	InterPro	IPR003663	Sugar/inositol transporter
96	115	PRINTS	PR00171	Sugar transporter signature
96	115	InterPro	IPR003663	Sugar/inositol transporter
8	428	CDD	cd17315	MFS_GLUT_like
71	90	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
365	384	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
340	364	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	298	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
191	222	Coils	Coil	Coil
101	126	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
101	126	InterPro	IPR005829	Sugar transporter, conserved site
91	95	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
118	128	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
3	444	PANTHER	PTHR48020	PROTON MYO-INOSITOL COTRANSPORTER
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
408	427	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	339	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
385	402	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
427	453	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
44	63	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	43	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
130	147	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	440	Pfam	PF00083	Sugar (and other) transporter
6	440	InterPro	IPR005828	Major facilitator, sugar transporter-like
1	443	FunFam	G3DSA:1.20.1250.20:FF:000008	Galactose-proton symporter (Galactose transporter)
239	261	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
309	328	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
294	310	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
294	310	InterPro	IPR005829	Sugar transporter, conserved site
159	178	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	64	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	237	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
298	308	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
4	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	442	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
1	442	InterPro	IPR036259	MFS transporter superfamily
262	276	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
96	117	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	437	NCBIfam	TIGR00879	sugar porter family MFS transporter
3	437	InterPro	IPR003663	Sugar/inositol transporter
70	92	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
65	70	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
342	364	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	438	SUPERFAMILY	SSF103473	MFS general substrate transporter
2	438	InterPro	IPR036259	MFS transporter superfamily

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

0.204

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Surrounding area

Pocket 2 P2Rank #2

0.109

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Surrounding area

Pocket 3 P2Rank #3

0.096

Likely same site as FPocket 26 2.7 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.062

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Surrounding area

Pocket 5 P2Rank #5

0.056

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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 #26

0.66 Unusual size

Likely same site as P2Rank 3 2.7 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #10

0.269 Unusual size

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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

0.968

Likely same site as FPocket 8 1.5 Å 28 shared residues 88% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.383

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Surrounding area

Pocket 3 P2Rank #3

0.017

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Surrounding area

Pocket 4 P2Rank #4

0.016

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Surrounding area

Pocket 5 P2Rank #5

0.015

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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_A0A0H3GUX1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4260	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

CHEMBL5661847 ChEMBL via homolog · pchembl 9.00 (~1.0 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
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…`
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)(…`
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]…`
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…`
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)(…`
CHEMBL3781913 ChEMBL	P11168	7.68 ~20.9 nM	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
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)…`
CHEMBL5661838 ChEMBL	P11169	7.46 ~34.7 nM	428.4 Da LogP 3.15 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc…`
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…`
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…`
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`
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…`
CHEMBL3781149 ChEMBL	P11168	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…`
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…`
CHEMBL3781331 ChEMBL	P11168	7.00 ~100.0 nM	429.5 Da LogP 2.25 TPSA 102.4	✓ Ro5	✓ Clean	`COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)…`
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`
CHEMBL5661873 ChEMBL	P11169	6.96 ~109.6 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…`
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(…`
CHEMBL3780527 ChEMBL	P11169	6.92 ~120.2 nM	378.5 Da LogP 3.28 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3C2CCCC2)CC1`
CHEMBL3781308 ChEMBL	P11169	6.92 ~120.2 nM	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1C`
CHEMBL3781741 ChEMBL	P11169	6.92 ~120.2 nM	404.4 Da LogP 3.29 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(F)c2)CC1`
CHEMBL411729 ChEMBL	P11169	6.92 ~120.2 nM	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…`
CHEMBL4637134 ChEMBL	P11169	6.92 ~120.2 nM	511.6 Da LogP 4.61 TPSA 116.9	1 viol.	✓ Clean	`CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…`
CHEMBL535077 ChEMBL	P11166	6.91 ~123.0 nM	501.1 Da LogP 5.29 TPSA 63.2	2 viol.	✓ Clean	`CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…`
CHEMBL5661938 ChEMBL	P11166	6.89 ~128.8 nM	402.5 Da LogP 5.10 TPSA 59.8	1 viol.	✓ Clean	`Cc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)…`
CHEMBL4635564 ChEMBL	P11169	6.86 ~138.0 nM	509.6 Da LogP 4.36 TPSA 116.9	1 viol.	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL4089982 ChEMBL	P11166	6.85 ~141.3 nM	495.4 Da LogP 4.61 TPSA 67.4	✓ Ro5	✓ Clean	`COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](…`
CHEMBL4634012 ChEMBL	P11169	6.81 ~154.9 nM	567.7 Da LogP 4.72 TPSA 117.3	1 viol.	✓ Clean	`CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…`
CHEMBL4635844 ChEMBL	P11169	6.80 ~158.5 nM	510.5 Da LogP 4.36 TPSA 114.1	1 viol.	✓ Clean	`O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…`
CHEMBL3781183 ChEMBL	P11169	6.77 ~169.8 nM	411.5 Da LogP 3.02 TPSA 83.1	✓ Ro5	✓ Clean	`COc1cc(C#N)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
CHEMBL3781625 ChEMBL	P11169	6.77 ~169.8 nM	416.5 Da LogP 3.16 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc(-n2ncc3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cc1`
CHEMBL4638542 ChEMBL	P11169	6.76 ~173.8 nM	555.7 Da LogP 4.58 TPSA 117.3	1 viol.	✓ Clean	`COCCN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3…`
CHEMBL4647401 ChEMBL	P11169	6.75 ~177.8 nM	549.7 Da LogP 5.24 TPSA 108.1	2 viol.	✓ Clean	`CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6…`
CHEMBL535750 ChEMBL	P11166	6.72 ~190.5 nM	673.4 Da LogP 5.82 TPSA 63.2	2 viol.	✓ Clean	`Br.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1…`
CHEMBL3781194 ChEMBL	P11169	6.70 ~199.5 nM	411.5 Da LogP 3.02 TPSA 83.1	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(C#N)cc2)CC1`
CHEMBL5661853 ChEMBL	P11166	6.70 ~199.5 nM	428.4 Da LogP 2.88 TPSA 126.7	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2ccnc(C(N)=O)c2)c(C(F)(F)F)nn1Cc1cc…`
CHEMBL532464 ChEMBL	P11166	6.69 ~204.2 nM	333.4 Da LogP 2.53 TPSA 101.2	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1`
CHEMBL4645036 ChEMBL	P11169	6.68 ~208.9 nM	535.7 Da LogP 4.85 TPSA 108.1	1 viol.	✓ Clean	`CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6…`
CHEMBL526110 ChEMBL	P11166	6.68 ~208.9 nM	333.3 Da LogP 2.84 TPSA 111.1	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1`
CHEMBL3780717 ChEMBL	P11168	6.66 ~218.8 nM	381.4 Da LogP 3.01 TPSA 73.9	✓ Ro5	✓ Clean	`N#Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1`
CHEMBL581702 ChEMBL	P11166	6.65 ~223.9 nM	319.4 Da LogP 2.81 TPSA 92.0	✓ Ro5	✓ Clean	`COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1`
CHEMBL5661843 ChEMBL	P11169	6.64 ~229.1 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…`
CHEMBL587029 ChEMBL	P11166	6.64 ~229.1 nM	365.9 Da LogP 4.35 TPSA 49.7	✓ Ro5	✓ Clean	`CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2…`

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
ZINC100006440 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@@]…`
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`
ZINC1132773 ZINC	1.000	386.5 Da LogP 3.15 TPSA 59.3	✓ Ro5	✓ Clean	`COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1`
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…`
ZINC1245411 ZINC	1.000	400.5 Da LogP 3.46 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)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…`
ZINC1501016272 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1501016273 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1772591577 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…`
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`
ZINC2069495472 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…`
ZINC207230601 ZINC	1.000	400.5 Da LogP 3.54 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1`
ZINC2080376185 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…`
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…`
ZINC221534416 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO`
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…`
ZINC299811548 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)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…`
ZINC299811550 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)C=C…`
ZINC299811551 ZINC	1.000	479.6 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)CCC[C@@H](O)C=C…`
ZINC32840894 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840895 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840896 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840902 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
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)…`
ZINC3932776 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…`
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…`
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…`
ZINC647844791 ZINC	1.000	386.5 Da LogP 3.15 TPSA 59.3	✓ Ro5	✓ Clean	`COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)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`
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`
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`
ZINC98208566 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO`

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.

Cross-references

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

Sequence

UniProt A0A0H3GUX1

Chemistry

ChEMBL CHEMBL5661847 ChEMBL CHEMBL4448899 ChEMBL CHEMBL5661896 ChEMBL CHEMBL5661910 ChEMBL CHEMBL5661878 ChEMBL CHEMBL5661885 ChEMBL CHEMBL5661888 ChEMBL CHEMBL5661828 ChEMBL CHEMBL5661865 ChEMBL CHEMBL5661934 ChEMBL CHEMBL4092369 ChEMBL CHEMBL5661852 ChEMBL CHEMBL5661908 ChEMBL CHEMBL5661921 ChEMBL CHEMBL5661901 ChEMBL CHEMBL5661932 ChEMBL CHEMBL5661884 ChEMBL CHEMBL5661892 ChEMBL CHEMBL5661918 ChEMBL CHEMBL5661930 ChEMBL CHEMBL5661940 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 CHEMBL3781913 ChEMBL CHEMBL5661833 ChEMBL CHEMBL5661929 ChEMBL CHEMBL4289139 ChEMBL CHEMBL4647311 ChEMBL CHEMBL5661834 ChEMBL CHEMBL5661890 ChEMBL CHEMBL4634839 ChEMBL CHEMBL4445670 ChEMBL CHEMBL5661838 ChEMBL CHEMBL5661859 ChEMBL CHEMBL592105 ChEMBL CHEMBL3780972 ChEMBL CHEMBL3781548 ChEMBL CHEMBL5661942 ChEMBL CHEMBL3781151 ChEMBL CHEMBL4634011 ChEMBL CHEMBL3780144 ChEMBL CHEMBL4633651 ChEMBL CHEMBL5661925 ChEMBL CHEMBL3781149 ChEMBL CHEMBL547470 ChEMBL CHEMBL3780785 ChEMBL CHEMBL4638234 ChEMBL CHEMBL5661895 ChEMBL CHEMBL5661862 ChEMBL CHEMBL5661920 ChEMBL CHEMBL3781535 ChEMBL CHEMBL5661927 ChEMBL CHEMBL5661924 ChEMBL CHEMBL3780460 ChEMBL CHEMBL5661867 ChEMBL CHEMBL5661935 ChEMBL CHEMBL3780043 ChEMBL CHEMBL4648466 ChEMBL CHEMBL111738 ChEMBL CHEMBL3781331 ChEMBL CHEMBL50588 ChEMBL CHEMBL3780235 ChEMBL CHEMBL3781654 ChEMBL CHEMBL5661873 ChEMBL CHEMBL5661909 ChEMBL CHEMBL3780527 ChEMBL CHEMBL3781308 ChEMBL CHEMBL3781741 ChEMBL CHEMBL411729 ChEMBL CHEMBL4637134 ChEMBL CHEMBL535077 ChEMBL CHEMBL5661938 ChEMBL CHEMBL4635564 ChEMBL CHEMBL4089982 ChEMBL CHEMBL4634012 ChEMBL CHEMBL4635844 ChEMBL CHEMBL3781183 ChEMBL CHEMBL3781625 ChEMBL CHEMBL4638542 ChEMBL CHEMBL4647401 ChEMBL CHEMBL535750 ChEMBL CHEMBL3781194 ChEMBL CHEMBL5661853 ChEMBL CHEMBL532464 ChEMBL CHEMBL4645036 ChEMBL CHEMBL526110 ChEMBL CHEMBL3780717 ChEMBL CHEMBL581702 ChEMBL CHEMBL5661843 ChEMBL CHEMBL587029