KpATCC43816 Protein target profile

na+ dependent nucleoside transporter family protein

Accession: VK055_1431

Gene: AIK80052.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GL94

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Length 394

Pocket druggability (P2Rank · AlphaFold DB model) 0.789

Direct ligand evidence 0 63 total records

Functional annotation 0 EC 7 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 0.79. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 9 structural and 4 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 (%): 26.087 Lower values reduce human off-target concern.
Human E-value: 1.7599999999999997e-23
Gut microbiome similarity: 3.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 33.924 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 91.69 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) 0.789

Structure A0A0H3GL94

Pocket Pocket 1

Druggability (FPocket) 0.968

Structure A0A0H3GL94

Pocket Pocket 1

ColabFold model

P2Rank 0.904 · Pocket 1

FPocket 0.943 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 170 / 4744 genomes with a hit

Prevalence 3.6%

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.

MTAFFHFLLALAVILALAWLVSYDRQKIRIRYILQLIIIEIALAFFFLHAESGLWLVKNISGFFASLLGFAAEGTNFVFGGMSEKGLAFIFLGVLCPIVFISALIGILQHWRILPIFIRVIGTLLSKVNGMGKLESFNAVSSLILGQSENFIAYKGVLGDLSSRRLFTMAATAMSTVSLSIVGAYMTMLDAKYVVAALILNMFSTFIVLSVINPTRPGSEQEIKLEKLHESQSFFEMLGEYILAGFKVAMIILAMLIGFIALISAINALFATLFGLSFQQILGYVFYPLAWLIGIPLSDALNAGSIMATKLVANEFVAMIELQKIAASMTPRGLGILSVFLVSFANFASIGIIAGAIKGLNEPQGNIVSRFGLRLVYSATLVSLLSASFAGLVL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:1901642 The directed movement of nucleoside across a membrane.
GO:0005337 Enables the transfer of a nucleoside, a nucleobase linked to either beta-D-ribofuranose (ribonucleoside) or 2-deoxy-beta-D-ribofuranose, (a deoxyribonucleotide) 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:0015212 Enables the transfer of cytidine, cytosine riboside, from one side of a membrane to the other.
GO:0015506 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: nucleoside(out) + H+(out) = nucleoside(in) + H+(in).
GO:0015213 Enables the transfer of uridine, uracil riboside, from one side of a membrane to the other.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

43 records

Show feature table

Start	End	DB	Term	Name
213	240	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
167	186	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
60	79	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
356	374	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
193	391	Pfam	PF07662	Na+ dependent nucleoside transporter C-terminus
193	391	InterPro	IPR011657	Concentrative nucleoside transporter C-terminal domain
49	59	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
275	280	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
281	297	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
86	108	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	393	PANTHER	PTHR10590	SODIUM/NUCLEOSIDE COTRANSPORTER
7	393	InterPro	IPR008276	Concentrative nucleoside transporter
187	192	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
92	190	Pfam	PF07670	Nucleoside recognition
92	190	InterPro	IPR011642	Nucleoside transporter/FeoB GTPase, Gate domain
193	212	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
323	333	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
80	85	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
273	295	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	18	SignalP_EUK	SignalP-TM	SignalP-TM
394	394	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
4	21	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	50	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
24	29	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
334	355	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
300	322	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
166	186	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	23	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
60	79	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
371	393	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
298	302	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
303	322	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
244	266	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
193	212	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
30	48	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
86	108	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
241	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
334	356	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
109	165	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
375	393	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	82	Pfam	PF01773	Na+ dependent nucleoside transporter N-terminus
10	82	InterPro	IPR002668	Concentrative nucleoside transporter N-terminal domain

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

0.789

Likely same site as FPocket 1 5.0 Å 24 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.291

Likely same site as FPocket 24 2.2 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.29

Likely same site as FPocket 10 2.2 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.146

Likely same site as FPocket 24 7.0 Å 3 shared residues 33% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.08

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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 #1

0.968 Unusual size

Likely same site as P2Rank 1 5.0 Å 24 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #10

0.498

Likely same site as P2Rank 3 2.2 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 3 FPocket #24

0.464

Likely same site as P2Rank 2 2.2 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 4 FPocket #19

0.335

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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

0.904

Likely same site as FPocket 1 4.8 Å 24 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.303

Likely same site as FPocket 17 1.6 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.173

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Surrounding area

Pocket 4 P2Rank #4

0.097

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Surrounding area

Pocket 5 P2Rank #5

0.092

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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 #1

0.943

Likely same site as P2Rank 1 4.8 Å 24 shared residues 92% of smaller site

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Surrounding area

Pocket 2 FPocket #9

0.44

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Surrounding area

Pocket 3 FPocket #17

0.347

Likely same site as P2Rank 2 1.6 Å 11 shared residues 92% of smaller site

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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_A0A0H3GL94	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1431	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.

63 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 13 records from similar proteins

Structural ligands 9 0 loaded crystals

Measured bioactivity 4 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

5UD PDB via homolog 262.2 Da · LogP -2.71 · TPSA 124.8 Open detail RCSB PDB

6ZL PDB via homolog Detail RCSB PDB

ADN PDB via homolog Detail RCSB PDB

CTN PDB via homolog Detail RCSB PDB

DMU PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
5UD RCSB PDB	4PB2	Q9KPL5	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)…`
6ZL RCSB PDB	5L24	G4CRQ5	949.1 Da LogP -3.24 TPSA 357.1	3 viol.	✓ Clean	`CCCCCCCCC(CCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]…`
ADN RCSB PDB	4PD9	Q9KPL5	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CTN RCSB PDB	4PDA	Q9KPL5	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
DMU RCSB PDB	3TIJ	Q9KPL5	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
GEO RCSB PDB	4PD5	Q9KPL5	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(…`
P0C RCSB PDB	4PD8	Q9KPL5	281.3 Da LogP -1.36 TPSA 120.6	✓ Ro5	✓ Clean	`CC1=CC2=CN(C(=O)N=C2N1)[C@H]3[C@@H]([C@@H]([C@H…`
RBV RCSB PDB	4PB1	Q9KPL5	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=…`
ZE8 RCSB PDB	4PD7	Q9KPL5	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO…`

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
CHEMBL3427690 ChEMBL	O43868	6.19 ~645.7 nM	448.5 Da LogP 1.30 TPSA 151.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1)n2[C@@H]1O[C…`
CHEMBL3809613 ChEMBL	O43868	6.03 ~933.3 nM	536.6 Da LogP 1.45 TPSA 181.0	3 viol.	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C…`
CHEMBL3809974 ChEMBL	O43868	6.00 ~1.0 µM	449.5 Da LogP 0.69 TPSA 164.5	1 viol.	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C…`
URI ChEMBL	O43868	—	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)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
ZINC1035331 ZINC	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1`
ZINC1091444 ZINC	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1`
ZINC11616075 ZINC	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1`
ZINC1446448 ZINC	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[…`
ZINC1501015302 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1568870 ZINC	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC17175898 ZINC	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)n1`
ZINC18279854 ZINC	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1`
ZINC2039285652 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2047673 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2053493147 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2169830 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC21981353 ZINC	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)n1`
ZINC21985887 ZINC	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1`
ZINC238809245 ZINC	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC3201876 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3831418 ZINC	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1`
ZINC3831421 ZINC	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O…`
ZINC3872673 ZINC	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1`
ZINC3978047 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC58649715 ZINC	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC6119090 ZINC	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC6532 ZINC	1.000	263.2 Da LogP -1.29 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1`
ZINC6599340 ZINC	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC6599341 ZINC	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC6599342 ZINC	1.000	228.2 Da LogP -2.15 TPSA 104.8	✓ Ro5	✓ Clean	`O=c1ncccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC6603353 ZINC	1.000	244.2 Da LogP -3.01 TPSA 143.7	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)…`
ZINC66157001 ZINC	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669941 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC83433913 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC8580514 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC86002923 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC895113 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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 A0A0H3GL94

Chemistry

ChEMBL CHEMBL3427690 ChEMBL CHEMBL3809613 ChEMBL CHEMBL3809974 ChEMBL URI