KpATCC43816 Protein target profile

sodium:solute symporter family protein

Accession: VK055_2642

Gene: AIK81236.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GIN9

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Length 495

Pocket druggability (P2Rank · AlphaFold DB model) 0.688

Direct ligand evidence 0 150 total records

Functional annotation 0 EC 6 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

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.69, FPocket 0.76). Use the 3D pocket comparison to verify whether they identify the same site. Strong predicted binding pocket FPocket selected-pocket score 0.76. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.69. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

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 (%): 28.042 Lower values reduce human off-target concern.
Human E-value: 9.59e-06
Gut microbiome similarity: 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 28.505 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 88.37 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) 0.688

Structure A0A0H3GIN9

Pocket Pocket 1

Druggability (FPocket) 0.763

Structure A0A0H3GIN9

Pocket Pocket 6

ColabFold model

P2Rank 0.987 · Pocket 1

FPocket 0.876 · Pocket 26

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 23 / 4744 genomes with a hit

Prevalence 0.5%

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.

MNNMSFMIWFSVYACAMITLGWYVSRKQKTGEDFLLGGRSLPMILTLGSTVGTMVGTGSSVGAVGFGYSNGWAGMLYGLGGAVGILLVAWLFAPVRKLRFMTMSEEMSYYTGGSKIIKNLVAILIFIASIGWLGAHILGGGLYLAWASGIDINVAKIIIALAFVVYVGIGGYSAVVWIDTIQSIVLFVGFILMAILAVHHVGGWSHIQQAVDPAAQSLFAVDKLGVLPALSLAMVIGVGVLATPSYRQRIYSAKTVSSVRHSFTITGLLYLGFSFLPAIIGMAVWTMNPQLENSGFAFLFATQVLPPVLAMAILIAGMSANMSSGSSDAIAAVSIMLRDLYTLVTGHMPAPEKAIRLSRIFLVLVIALALLFALTSNDIISYITKMISMIMSGMFICTMLGRFWTRFNWQGAVAALAGGAGASVAVLVDSDWLAFWGNPCIPAVLTSLVASVVVTLLTPASSMSREQALEMITRERESRPTPPPLPIGKRHTSRG

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: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.
GO:0006814 The directed movement of sodium ions (Na+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

49 records

Show feature table

Start	End	DB	Term	Name
458	495	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
286	296	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
120	142	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
74	95	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	177	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
407	428	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
22	481	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
22	481	InterPro	IPR038377	Sodium/glucose symporter superfamily
360	382	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
205	223	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
401	406	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
69	73	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
295	317	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
380	400	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	68	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
183	205	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
468	495	MobiDBLite	mobidb-lite	consensus disorder prediction
263	285	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
432	454	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
96	115	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
243	262	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
146	156	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
224	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
71	93	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
429	433	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
357	374	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
225	242	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	433	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
3	433	InterPro	IPR001734	Sodium/solute symporter
44	66	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
318	356	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
25	43	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
116	145	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
178	183	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
387	404	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
297	317	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
411	428	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	455	CDD	cd10322	SLC5sbd
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
375	379	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	472	PANTHER	PTHR48086	SODIUM/PROLINE SYMPORTER-RELATED
6	24	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	176	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	285	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	419	Pfam	PF00474	Sodium:solute symporter family
34	419	InterPro	IPR001734	Sodium/solute symporter
434	457	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
184	204	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

0.688

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Surrounding area

Pocket 2 P2Rank #2

0.379

Likely same site as FPocket 6 2.8 Å 7 shared residues 70% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.304

Likely same site as FPocket 26 1.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.215

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Surrounding area

Pocket 5 P2Rank #5

0.086

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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 #6

0.763

Likely same site as P2Rank 2 2.8 Å 7 shared residues 70% of smaller site

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Surrounding area

Pocket 2 FPocket #26

0.633

Likely same site as P2Rank 3 1.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #14

0.318

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Surrounding area

Pocket 4 FPocket #11

0.24

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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

0.987

Likely same site as FPocket 26 2.5 Å 42 shared residues 93% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.526

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Surrounding area

Pocket 3 P2Rank #3

0.3

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Surrounding area

Pocket 4 P2Rank #4

0.209

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Surrounding area

Pocket 5 P2Rank #5

0.196

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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

0.876 Unusual size

Likely same site as P2Rank 1 2.5 Å 42 shared residues 93% of smaller site

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Surrounding area

Pocket 2 FPocket #9

0.681

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Surrounding area

Pocket 3 FPocket #3

0.652

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Surrounding area

Pocket 4 FPocket #24

0.316

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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_A0A0H3GIN9	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2642	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.

150 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 100 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CHEMBL485830 ChEMBL via homolog pchembl 9.80 (~0.2 nM) 330.3 Da · LogP -2.87 · TPSA 176.1 Open detail ChEMBL

CHEMBL521026 ChEMBL via homolog · pchembl 9.77 (~0.2 nM) Detail ChEMBL

CHEMBL4297625 ChEMBL via homolog · pchembl 9.30 (~0.5 nM) Detail ChEMBL

CHEMBL5835461 ChEMBL via homolog · pchembl 9.24 (~0.6 nM) Detail ChEMBL

CHEMBL3690855 ChEMBL via homolog · pchembl 9.15 (~0.7 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.

No PDB ligands found through similar proteins.

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
CHEMBL485830 ChEMBL	P13866	9.80 ~0.2 nM	330.3 Da LogP -2.87 TPSA 176.1	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]…`
CHEMBL521026 ChEMBL	P13866	9.77 ~0.2 nM	372.4 Da LogP -2.69 TPSA 179.1	✓ Ro5	✓ Clean	`CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C…`
CHEMBL4297625 ChEMBL	P13866	9.30 ~0.5 nM	416.5 Da LogP 1.13 TPSA 108.6	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
CHEMBL5835461 ChEMBL	P13866	9.24 ~0.6 nM	450.9 Da LogP 0.73 TPSA 117.8	✓ Ro5	✓ Clean	`OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c…`
CHEMBL3690855 ChEMBL	P13866	9.15 ~0.7 nM	451.0 Da LogP 4.81 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(C)(C)…`
CHEMBL3686477 ChEMBL	P13866	9.05 ~0.9 nM	436.9 Da LogP 4.56 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL5873761 ChEMBL	P13866	9.01 ~1.0 nM	549.5 Da LogP 3.57 TPSA 114.3	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL3686485 ChEMBL	P13866	8.96 ~1.1 nM	458.9 Da LogP 4.77 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL3690821 ChEMBL	P13866	8.96 ~1.1 nM	438.5 Da LogP 4.36 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…`
CHEMBL3695107 ChEMBL	P13866	8.96 ~1.1 nM	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL4073540 ChEMBL	P13866	8.96 ~1.1 nM	611.8 Da LogP 2.17 TPSA 122.6	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(…`
CHEMBL1770248 ChEMBL	P53792	8.94 ~1.1 nM	436.9 Da LogP 1.36 TPSA 108.6	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@…`
CHEMBL3686471 ChEMBL	P13866	8.92 ~1.2 nM	436.9 Da LogP 4.56 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL5887409 ChEMBL	P13866	8.92 ~1.2 nM	573.5 Da LogP 5.13 TPSA 98.1	2 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL5959697 ChEMBL	P13866	8.92 ~1.2 nM	573.5 Da LogP 5.13 TPSA 98.1	2 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL6059327 ChEMBL	P13866	8.92 ~1.2 nM	523.5 Da LogP 4.25 TPSA 98.1	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL3686475 ChEMBL	P13866	8.89 ~1.3 nM	464.8 Da LogP 4.17 TPSA 85.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-…`
CHEMBL3686489 ChEMBL	P13866	8.89 ~1.3 nM	438.5 Da LogP 4.42 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL3690854 ChEMBL	P13866	8.89 ~1.3 nM	478.9 Da LogP 4.41 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…`
CHEMBL3690868 ChEMBL	P13866	8.89 ~1.3 nM	472.9 Da LogP 5.02 TPSA 76.0	1 viol.	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…`
CHEMBL5933905 ChEMBL	P13866	8.89 ~1.3 nM	539.9 Da LogP 4.77 TPSA 98.1	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL3686463 ChEMBL	P13866	8.85 ~1.4 nM	406.5 Da LogP 3.71 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3686472 ChEMBL	P13866	8.85 ~1.4 nM	416.5 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`Cc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(…`
CHEMBL3690863 ChEMBL	P13866	8.85 ~1.4 nM	462.9 Da LogP 4.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)…`
CHEMBL3690875 ChEMBL	P13866	8.85 ~1.4 nM	492.9 Da LogP 4.45 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OCC(F)(…`
CHEMBL3695105 ChEMBL	P13866	8.85 ~1.4 nM	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL3695108 ChEMBL	P13866	8.85 ~1.4 nM	548.5 Da LogP 5.01 TPSA 94.5	2 viol.	✓ Clean	`CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL6044817 ChEMBL	P13866	8.83 ~1.5 nM	444.5 Da LogP 0.64 TPSA 117.8	✓ Ro5	✓ Clean	`CCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C…`
CHEMBL3686483 ChEMBL	P13866	8.82 ~1.5 nM	438.5 Da LogP 4.36 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)…`
CHEMBL3690942 ChEMBL	P13866	8.82 ~1.5 nM	437.6 Da LogP 4.26 TPSA 81.1	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)CC3)nn2-c2cc…`
CHEMBL3690989 ChEMBL	P13866	8.82 ~1.5 nM	414.5 Da LogP 3.96 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CNC(=O)C34CC4)nn2-c2ccc…`
CHEMBL3686422 ChEMBL	P13866	8.80 ~1.6 nM	402.5 Da LogP 3.81 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)Cc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2…`
CHEMBL4084883 ChEMBL	P13866	8.80 ~1.6 nM	612.8 Da LogP 3.90 TPSA 119.3	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL3686428 ChEMBL	P13866	8.77 ~1.7 nM	402.5 Da LogP 3.87 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3686484 ChEMBL	P13866	8.77 ~1.7 nM	458.9 Da LogP 4.77 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL3695096 ChEMBL	P13866	8.77 ~1.7 nM	516.5 Da LogP 4.48 TPSA 94.5	1 viol.	✓ Clean	`CCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cc…`
CHEMBL3695097 ChEMBL	P13866	8.77 ~1.7 nM	530.5 Da LogP 4.87 TPSA 94.5	1 viol.	✓ Clean	`CCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…`
CHEMBL3695109 ChEMBL	P13866	8.77 ~1.7 nM	564.5 Da LogP 4.25 TPSA 103.7	1 viol.	✓ Clean	`COCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2…`
CHEMBL4102834 ChEMBL	P13866	8.77 ~1.7 nM	615.8 Da LogP 2.67 TPSA 122.6	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL3686379 ChEMBL	P13866	8.74 ~1.8 nM	402.5 Da LogP 3.91 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL3686440 ChEMBL	P13866	8.74 ~1.8 nM	402.5 Da LogP 3.81 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2…`
CHEMBL3695170 ChEMBL	P13866	8.74 ~1.8 nM	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CCOc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL4069350 ChEMBL	P13866	8.74 ~1.8 nM	613.8 Da LogP 2.42 TPSA 122.6	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL5864663 ChEMBL	P13866	8.74 ~1.8 nM	458.5 Da LogP 1.03 TPSA 117.8	✓ Ro5	✓ Clean	`CCCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[…`
CHEMBL3686447 ChEMBL	P13866	8.72 ~1.9 nM	422.9 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL5913269 ChEMBL	P13866	8.72 ~1.9 nM	574.5 Da LogP 4.53 TPSA 111.0	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL6027169 ChEMBL	P13866	8.72 ~1.9 nM	536.5 Da LogP 3.52 TPSA 120.3	1 viol.	✓ Clean	`COc1ncc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c…`
CHEMBL3686429 ChEMBL	P13866	8.70 ~2.0 nM	402.5 Da LogP 3.87 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL3695098 ChEMBL	P13866	8.70 ~2.0 nM	530.5 Da LogP 4.87 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL4093607 ChEMBL	P13866	8.70 ~2.0 nM	546.8 Da LogP 3.38 TPSA 94.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)C…`
CHEMBL486028 ChEMBL	P13866	8.70 ~2.0 nM	331.4 Da LogP -1.00 TPSA 115.8	✓ Ro5	✓ Clean	`CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS…`
CHEMBL3695079 ChEMBL	P13866	8.69 ~2.0 nM	548.5 Da LogP 5.01 TPSA 94.5	2 viol.	✓ Clean	`CC(C)Oc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…`
CHEMBL3690883 ChEMBL	P13866	8.68 ~2.1 nM	472.5 Da LogP 4.11 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-…`
CHEMBL3695104 ChEMBL	P13866	8.68 ~2.1 nM	520.5 Da LogP 4.23 TPSA 94.5	1 viol.	✓ Clean	`CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL3695169 ChEMBL	P13866	8.68 ~2.1 nM	520.5 Da LogP 4.23 TPSA 94.5	1 viol.	✓ Clean	`COc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…`
CHEMBL485831 ChEMBL	P13866	8.68 ~2.1 nM	346.4 Da LogP -1.93 TPSA 155.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]…`
CHEMBL3695161 ChEMBL	P13866	8.67 ~2.1 nM	520.5 Da LogP 4.23 TPSA 94.5	1 viol.	✓ Clean	`COc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…`
CHEMBL3686449 ChEMBL	P13866	8.66 ~2.2 nM	402.5 Da LogP 3.87 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3690960 ChEMBL	P13866	8.66 ~2.2 nM	416.5 Da LogP 4.18 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL4074614 ChEMBL	P13866	8.66 ~2.2 nM	601.8 Da LogP 2.32 TPSA 131.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL3690874 ChEMBL	P13866	8.64 ~2.3 nM	478.9 Da LogP 4.21 TPSA 85.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(…`
CHEMBL3690879 ChEMBL	P13866	8.64 ~2.3 nM	458.4 Da LogP 4.07 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-…`
CHEMBL3695093 ChEMBL	P13866	8.64 ~2.3 nM	516.5 Da LogP 4.48 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…`
CHEMBL3695167 ChEMBL	P13866	8.64 ~2.3 nM	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL4060670 ChEMBL	P13866	8.64 ~2.3 nM	530.7 Da LogP 2.85 TPSA 125.0	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNCC(C)(C)C…`
CHEMBL3695072 ChEMBL	P13866	8.63 ~2.3 nM	534.5 Da LogP 4.62 TPSA 94.5	1 viol.	✓ Clean	`CC(C)Oc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…`
CHEMBL3686443 ChEMBL	P13866	8.62 ~2.4 nM	422.9 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…`
CHEMBL3686448 ChEMBL	P13866	8.62 ~2.4 nM	422.9 Da LogP 4.22 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL4072070 ChEMBL	P13866	8.62 ~2.4 nM	554.1 Da LogP 2.82 TPSA 128.5	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)NC(C…`
CHEMBL3690831 ChEMBL	P13866	8.59 ~2.6 nM	454.5 Da LogP 4.12 TPSA 85.3	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…`
CHEMBL5745421 ChEMBL	P13866	8.59 ~2.6 nM	434.5 Da LogP 1.29 TPSA 119.6	✓ Ro5	✓ Clean	`Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@…`
CHEMBL3690823 ChEMBL	P13866	8.57 ~2.7 nM	444.4 Da LogP 3.82 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc…`
CHEMBL3690978 ChEMBL	P13866	8.57 ~2.7 nM	447.5 Da LogP 3.47 TPSA 88.5	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3CCOC)nn2-c…`
CHEMBL4095070 ChEMBL	P13866	8.57 ~2.7 nM	627.8 Da LogP 2.86 TPSA 131.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…`
CHEMBL6042251 ChEMBL	P13866	8.57 ~2.7 nM	497.8 Da LogP 3.95 TPSA 98.1	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(F…`
CHEMBL3695171 ChEMBL	P13866	8.55 ~2.8 nM	548.5 Da LogP 5.01 TPSA 94.5	2 viol.	✓ Clean	`CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…`
CHEMBL3690833 ChEMBL	P13866	8.54 ~2.9 nM	462.4 Da LogP 3.90 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…`
CHEMBL4090382 ChEMBL	P13866	8.54 ~2.9 nM	629.8 Da LogP 2.26 TPSA 131.8	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)…`
CHEMBL5821216 ChEMBL	P13866	8.54 ~2.9 nM	573.5 Da LogP 5.13 TPSA 98.1	2 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`
CHEMBL1779345 ChEMBL	P53792	8.52 ~3.0 nM	416.5 Da LogP 4.11 TPSA 60.2	✓ Ro5	✓ Clean	`CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc…`
CHEMBL3690836 ChEMBL	P13866	8.52 ~3.0 nM	456.5 Da LogP 4.50 TPSA 76.0	✓ Ro5	✓ Clean	`CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…`
CHEMBL3690956 ChEMBL	P13866	8.52 ~3.0 nM	423.5 Da LogP 3.87 TPSA 81.1	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)C3)nn2-c2ccc…`
CHEMBL4225114 ChEMBL	P13866	8.52 ~3.0 nM	400.5 Da LogP 1.16 TPSA 110.4	✓ Ro5	✓ Clean	`CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C…`
CHEMBL4228878 ChEMBL	P13866	8.52 ~3.0 nM	412.5 Da LogP 1.47 TPSA 110.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)cc…`
CHEMBL3686426 ChEMBL	P13866	8.51 ~3.1 nM	406.5 Da LogP 3.71 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2…`
CHEMBL3690885 ChEMBL	P13866	8.51 ~3.1 nM	446.4 Da LogP 4.02 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)…`
CHEMBL3695083 ChEMBL	P13866	8.51 ~3.1 nM	578.6 Da LogP 5.66 TPSA 94.5	2 viol.	✓ Clean	`C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)n…`
CHEMBL3695099 ChEMBL	P13866	8.51 ~3.1 nM	546.5 Da LogP 4.11 TPSA 103.7	1 viol.	✓ Clean	`COCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…`
CHEMBL3695119 ChEMBL	P13866	8.51 ~3.1 nM	506.9 Da LogP 4.73 TPSA 85.2	1 viol.	✓ Clean	`C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)n…`
CHEMBL3690954 ChEMBL	P13866	8.49 ~3.2 nM	421.6 Da LogP 4.59 TPSA 70.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)C3CC[S+]([O-])CC3)nn2-c2c…`
CHEMBL3695151 ChEMBL	P13866	8.49 ~3.2 nM	524.9 Da LogP 4.87 TPSA 85.2	1 viol.	✓ Clean	`C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C…`
CHEMBL3690820 ChEMBL	P13866	8.48 ~3.3 nM	436.9 Da LogP 4.56 TPSA 76.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…`
CHEMBL3690882 ChEMBL	P13866	8.48 ~3.3 nM	458.4 Da LogP 3.86 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc…`
CHEMBL3695095 ChEMBL	P13866	8.48 ~3.3 nM	502.5 Da LogP 4.09 TPSA 94.5	1 viol.	✓ Clean	`COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2ccc…`
CHEMBL3695140 ChEMBL	P13866	8.48 ~3.3 nM	430.6 Da LogP 4.52 TPSA 76.0	✓ Ro5	✓ Clean	`CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…`
CHEMBL4061935 ChEMBL	P13866	8.48 ~3.3 nM	505.7 Da LogP 2.56 TPSA 111.4	1 viol.	✓ Clean	`CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO…`
CHEMBL3686357 ChEMBL	P13866	8.47 ~3.4 nM	462.4 Da LogP 3.90 TPSA 85.3	✓ Ro5	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…`
CHEMBL3690825 ChEMBL	P13866	8.47 ~3.4 nM	472.9 Da LogP 5.02 TPSA 76.0	1 viol.	✓ Clean	`CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)…`
CHEMBL3690891 ChEMBL	P13866	8.47 ~3.4 nM	490.5 Da LogP 4.22 TPSA 85.2	✓ Ro5	✓ Clean	`C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C…`
CHEMBL6025701 ChEMBL	P13866	8.47 ~3.4 nM	506.5 Da LogP 3.51 TPSA 111.0	1 viol.	✓ Clean	`C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…`

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
ZINC13424697 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC13521023 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC13783789 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](C…`
ZINC143132475 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O…`
ZINC143132699 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O…`
ZINC203617161 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@@H](O)[C@H](…`
ZINC203617166 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]…`
ZINC247850412 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC254096047 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H](…`
ZINC254096051 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H](…`
ZINC3819138 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…`
ZINC3874668 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…`
ZINC3874669 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…`
ZINC3874670 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…`
ZINC3874671 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…`
ZINC3875408 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC4252704 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…`
ZINC43465393 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…`
ZINC43465395 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](C…`
ZINC44021884 ZINC	1.000	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…`
ZINC584578804 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](…`
ZINC64034057 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71245097 ZINC	1.000	408.9 Da LogP 1.84 TPSA 99.4	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
ZINC8682406 ZINC	1.000	439.5 Da LogP 4.57 TPSA 118.4	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O…`
ZINC44960175 ZINC	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)…`
ZINC44960176 ZINC	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)…`
ZINC44960177 ZINC	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[…`
ZINC44960178 ZINC	0.868	435.4 Da LogP -0.33 TPSA 182.9	1 viol.	Alert	`Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[…`
ZINC13558208 ZINC	0.852	450.4 Da LogP 0.10 TPSA 166.1	1 viol.	✓ Clean	`COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)…`
ZINC31164435 ZINC	0.833	450.4 Da LogP 0.10 TPSA 166.1	1 viol.	✓ Clean	`COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](…`
ZINC1903867177 ZINC	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C…`
ZINC1903867182 ZINC	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@…`
ZINC247759910 ZINC	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@@H](CO)[C…`
ZINC31166407 ZINC	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C…`
ZINC95919217 ZINC	0.808	436.4 Da LogP -0.20 TPSA 177.1	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@…`
ZINC31424996 ZINC	0.807	461.4 Da LogP 1.03 TPSA 205.7	1 viol.	Alert	`[N-]=[N+]=Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O…`
ZINC1848439284 ZINC	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…`
ZINC1903865429 ZINC	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@H]1O[C@H](CO)[…`
ZINC22055941 ZINC	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@@H](CO…`
ZINC22055945 ZINC	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…`
ZINC6569136 ZINC	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…`
ZINC65739807 ZINC	0.792	420.4 Da LogP 0.09 TPSA 156.9	1 viol.	✓ Clean	`O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@@H](CO…`
ZINC31164431 ZINC	0.789	478.5 Da LogP 0.37 TPSA 183.2	2 viol.	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2c…`
ZINC13514375 ZINC	0.781	272.3 Da LogP 2.41 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O`
ZINC31456876 ZINC	0.781	272.3 Da LogP 2.41 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O)cc1O`
ZINC4097193 ZINC	0.781	272.3 Da LogP 2.41 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O`
ZINC103256621 ZINC	0.769	392.9 Da LogP 2.87 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O…`
ZINC208242340 ZINC	0.768	464.9 Da LogP 2.00 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…`
ZINC59047505 ZINC	0.768	464.9 Da LogP 2.00 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…`
ZINC888086750 ZINC	0.768	464.9 Da LogP 2.00 TPSA 108.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…`

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 A0A0H3GIN9

Chemistry

ChEMBL CHEMBL485830 ChEMBL CHEMBL521026 ChEMBL CHEMBL4297625 ChEMBL CHEMBL5835461 ChEMBL CHEMBL3690855 ChEMBL CHEMBL3686477 ChEMBL CHEMBL5873761 ChEMBL CHEMBL3686485 ChEMBL CHEMBL3690821 ChEMBL CHEMBL3695107 ChEMBL CHEMBL4073540 ChEMBL CHEMBL1770248 ChEMBL CHEMBL3686471 ChEMBL CHEMBL5887409 ChEMBL CHEMBL5959697 ChEMBL CHEMBL6059327 ChEMBL CHEMBL3686475 ChEMBL CHEMBL3686489 ChEMBL CHEMBL3690854 ChEMBL CHEMBL3690868 ChEMBL CHEMBL5933905 ChEMBL CHEMBL3686463 ChEMBL CHEMBL3686472 ChEMBL CHEMBL3690863 ChEMBL CHEMBL3690875 ChEMBL CHEMBL3695105 ChEMBL CHEMBL3695108 ChEMBL CHEMBL6044817 ChEMBL CHEMBL3686483 ChEMBL CHEMBL3690942 ChEMBL CHEMBL3690989 ChEMBL CHEMBL3686422 ChEMBL CHEMBL4084883 ChEMBL CHEMBL3686428 ChEMBL CHEMBL3686484 ChEMBL CHEMBL3695096 ChEMBL CHEMBL3695097 ChEMBL CHEMBL3695109 ChEMBL CHEMBL4102834 ChEMBL CHEMBL3686379 ChEMBL CHEMBL3686440 ChEMBL CHEMBL3695170 ChEMBL CHEMBL4069350 ChEMBL CHEMBL5864663 ChEMBL CHEMBL3686447 ChEMBL CHEMBL5913269 ChEMBL CHEMBL6027169 ChEMBL CHEMBL3686429 ChEMBL CHEMBL3695098 ChEMBL CHEMBL4093607 ChEMBL CHEMBL486028 ChEMBL CHEMBL3695079 ChEMBL CHEMBL3690883 ChEMBL CHEMBL3695104 ChEMBL CHEMBL3695169 ChEMBL CHEMBL485831 ChEMBL CHEMBL3695161 ChEMBL CHEMBL3686449 ChEMBL CHEMBL3690960 ChEMBL CHEMBL4074614 ChEMBL CHEMBL3690874 ChEMBL CHEMBL3690879 ChEMBL CHEMBL3695093 ChEMBL CHEMBL3695167 ChEMBL CHEMBL4060670 ChEMBL CHEMBL3695072 ChEMBL CHEMBL3686443 ChEMBL CHEMBL3686448 ChEMBL CHEMBL4072070 ChEMBL CHEMBL3690831 ChEMBL CHEMBL5745421 ChEMBL CHEMBL3690823 ChEMBL CHEMBL3690978 ChEMBL CHEMBL4095070 ChEMBL CHEMBL6042251 ChEMBL CHEMBL3695171 ChEMBL CHEMBL3690833 ChEMBL CHEMBL4090382 ChEMBL CHEMBL5821216 ChEMBL CHEMBL1779345 ChEMBL CHEMBL3690836 ChEMBL CHEMBL3690956 ChEMBL CHEMBL4225114 ChEMBL CHEMBL4228878 ChEMBL CHEMBL3686426 ChEMBL CHEMBL3690885 ChEMBL CHEMBL3695083 ChEMBL CHEMBL3695099 ChEMBL CHEMBL3695119 ChEMBL CHEMBL3690954 ChEMBL CHEMBL3695151 ChEMBL CHEMBL3690820 ChEMBL CHEMBL3690882 ChEMBL CHEMBL3695095 ChEMBL CHEMBL3695140 ChEMBL CHEMBL4061935 ChEMBL CHEMBL3686357 ChEMBL CHEMBL3690825 ChEMBL CHEMBL3690891 ChEMBL CHEMBL6025701