KpKP13 Protein target profile

putative symporter

Accession: KP13_05382

Gene: AHE45027.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRZ8

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Length 453

Pocket druggability (P2Rank · AlphaFold DB model) 0.797

Direct ligand evidence 0 86 total records

Functional annotation 0 EC 4 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 0.80, FPocket 0.97). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.97. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.80. Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 31.206 Lower values reduce human off-target concern.
Human E-value: 1.77e-07
Gut microbiome similarity: 4.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 86.84 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) 0.797

Structure A0A0H3GRZ8

Pocket Pocket 1

Druggability (FPocket) 0.974

Structure A0A0H3GRZ8

Pocket Pocket 4

ColabFold model

P2Rank 0.594 · Pocket 1

FPocket 0.64 · Pocket 11

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 188 / 4744 genomes with a hit

Prevalence 4.0%

Sequence

Primary amino-acid sequence viewer.

MFAVLLFALGQTRHKQWSLARKVLVGLATGVVFGLALQLIYGSDSQVLKDSIQWFNIVGNGYVQLLQMIVMPLVFASILSAVARLHNASQLGKISFLSIGTLLFTTLIAALVGVLVTNMFGLTAEGLVQGSAETARLNAIQSNYVGKVADLSVPQLILSFVPKNPFADLTGANPTSIISIVIFSAFLGVAALKLLKEDVEKGQRVLTAIDTLQGWVMKLVRLVMQLTPYGVLALMTKVVAGSNLQDIIKLGGFVVASYIALGIMFVVHGLLLAINGVSPLKYFRKVWPVITFAFTSRSSAASIPLNVEAQTRRLGVPESIASFSASFGATIGQNGCAGIYPAMLAVMVAPTVGINPLDPMWIATLVGIVTVSSAGVAGVGGGATFAALIVLPAMGLPVTLVALLISVEPLIDMGRTALNVNGSMTAGTLTSQWLRQTDKSIFDSEEEAELAHR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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:0015184 Enables the transfer of L-cystine from one side of a membrane to the other.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

45 records

Show feature table

Start	End	DB	Term	Name
170	192	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
359	381	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
61	83	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
250	272	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
406	453	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
117	175	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
22	452	FunFam	G3DSA:1.10.3860.10:FF:000004	L-cystine transporter tcyP
306	324	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
325	348	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
385	405	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
61	82	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
95	117	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
330	352	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
349	359	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
42	60	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	22	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
23	41	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
236	246	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
360	379	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	433	SUPERFAMILY	SSF118215	Proton glutamate symport protein
19	433	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
22	452	Gene3D	G3DSA:1.10.3860.10	Sodium:dicarboxylate symporter
22	452	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
275	285	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
380	384	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
215	235	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	433	Pfam	PF00375	Sodium:dicarboxylate symporter family
21	433	InterPro	IPR001991	Sodium:dicarboxylate symporter
83	93	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
247	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
385	407	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	41	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
196	214	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
286	305	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
94	116	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	446	PANTHER	PTHR42865	PROTON/GLUTAMATE-ASPARTATE SYMPORTER
14	446	InterPro	IPR001991	Sodium:dicarboxylate symporter
387	407	PRINTS	PR00173	Glutamate-aspartate symporter signature
17	37	PRINTS	PR00173	Glutamate-aspartate symporter signature
95	120	PRINTS	PR00173	Glutamate-aspartate symporter signature
172	194	PRINTS	PR00173	Glutamate-aspartate symporter signature
360	379	PRINTS	PR00173	Glutamate-aspartate symporter signature
250	269	PRINTS	PR00173	Glutamate-aspartate symporter signature
65	85	PRINTS	PR00173	Glutamate-aspartate symporter signature
176	195	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

0.797

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Surrounding area

Pocket 2 P2Rank #2

0.498

Likely same site as FPocket 24 2.2 Å 12 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.113

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Surrounding area

Pocket 4 P2Rank #4

0.059

Likely same site as FPocket 4 4.5 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.046

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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 #4

0.974

Likely same site as P2Rank 4 4.5 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #24

0.734

Likely same site as P2Rank 2 2.2 Å 12 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #2

0.287

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Surrounding area

Pocket 4 FPocket #12

0.254

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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

0.594

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Surrounding area

Pocket 2 P2Rank #2

0.414

Likely same site as FPocket 7 1.5 Å 11 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.318

Likely same site as FPocket 27 1.7 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.144

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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 #11

0.64

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Surrounding area

Pocket 2 FPocket #27

0.258

Likely same site as P2Rank 3 1.7 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 3 FPocket #7

0.227

Likely same site as P2Rank 2 1.5 Å 11 shared residues 100% 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_A0A0H3GRZ8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_05382	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.

86 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 36 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 24 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

6OU PDB via homolog 718.0 Da · LogP 11.05 · TPSA 134.4 Open detail RCSB PDB

6Z6 PDB via homolog Detail RCSB PDB

BCS PDB via homolog Detail RCSB PDB

DAS 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
6OU RCSB PDB	6UWL	O59010	718.0 Da LogP 11.05 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=…`
6Z6 RCSB PDB	5LLM	Q15758	422.5 Da LogP 5.06 TPSA 85.3	1 viol.	✓ Clean	`COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cc…`
BCS RCSB PDB	6BAV	O59010	211.3 Da LogP 1.33 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CSC[C@@H](C(=O)O)N`
DAS RCSB PDB	6R7R	Q5JID0	133.1 Da LogP -1.13 TPSA 100.6	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)N)C(=O)O`
DMU RCSB PDB	5E9S	Q5JID0	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…`
PLM RCSB PDB	2NWL	O59010	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
QJW RCSB PDB	6ZGB	Q5JID0	284.2 Da LogP -0.02 TPSA 153.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O)N(=O…`
QM5 RCSB PDB	6ZL4	Q5JID0	375.4 Da LogP 1.52 TPSA 143.1	✓ Ro5	✓ Clean	`COc1ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O)O)…`
TB1 RCSB PDB	6XWN	Q5JID0	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O`
TG2 RCSB PDB	7BCQ	Q15758	311.3 Da LogP 2.33 TPSA 75.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O`
TJ5 RCSB PDB	7BCS	Q15758	311.3 Da LogP 2.33 TPSA 75.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)O[C@H]3C[C@H](NC3)C(=O…`
TL RCSB PDB	4P1A	O59010	204.4 Da LogP -0.38 TPSA 0.0	✓ Ro5	✓ Clean	`[Tl+]`

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
DXH ChEMBL	Q15758	7.58 ~26.3 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DWT ChEMBL	Q15758	7.49 ~32.4 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
7O9 ChEMBL	O35921	7.40 ~39.8 nM	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C…`
CHEMBL4176427 ChEMBL	O35921	7.36 ~43.7 nM	454.4 Da LogP 2.66 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)…`
CHEMBL4173045 ChEMBL	O35921	7.15 ~70.8 nM	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(…`
CHEMBL4177507 ChEMBL	O35921	7.10 ~79.4 nM	402.5 Da LogP 3.19 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1…`
CHEMBL475341 ChEMBL	O59010	7.00 ~100.0 nM	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`NC(C(=O)O)C(OCc1ccccc1)C(=O)O`
CHEMBL4176482 ChEMBL	O35921	6.86 ~138.0 nM	521.3 Da LogP 4.46 TPSA 110.9	1 viol.	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2c…`
CHEMBL4162363 ChEMBL	O35921	6.77 ~169.8 nM	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)…`
CHEMBL4165811 ChEMBL	O35921	6.72 ~190.5 nM	440.4 Da LogP 2.27 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(…`
CHEMBL4060165 ChEMBL	Q9Z1J7	—	320.6 Da LogP 2.48 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1`
CHEMBL4064465 ChEMBL	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1`
CHEMBL4068819 ChEMBL	Q9Z1J7	—	277.7 Da LogP 1.99 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1`
CHEMBL4071517 ChEMBL	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1`
CHEMBL4078902 ChEMBL	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1`
CHEMBL4080252 ChEMBL	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(C(F)(F)F)cc2)CN1`
CHEMBL4083473 ChEMBL	Q9Z1J7	—	255.7 Da LogP 2.02 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl`
CHEMBL4083894 ChEMBL	Q9Z1J7	—	310.6 Da LogP 3.02 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1`
CHEMBL4085113 ChEMBL	Q9Z1J7	—	317.8 Da LogP 3.38 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)CN1`
CHEMBL4097017 ChEMBL	Q9Z1J7	—	276.2 Da LogP 2.37 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1`
CHEMBL4098554 ChEMBL	Q9Z1J7	—	286.7 Da LogP 1.62 TPSA 92.5	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])C…`
CHEMBL4100876 ChEMBL	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CN1`
CHEMBL4103180 ChEMBL	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1`
HYP ChEMBL	Q9Z1J7	—	131.1 Da LogP -1.21 TPSA 69.6	✓ Ro5	✓ Clean	`C1[C@H](CN[C@@H]1C(=O)O)O`

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
ZINC100053689 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]…`
ZINC100053691 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@H…`
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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…`
ZINC1529498 ZINC	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417 ZINC	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119 ZINC	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
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…`
ZINC2039285653 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…`
ZINC2053493146 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]…`
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]…`
ZINC2053493149 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]…`
ZINC238809244 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…`
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…`
ZINC2506775 ZINC	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O`
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…`
ZINC252695225 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…`
ZINC35636045 ZINC	1.000	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F…`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
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](…`
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]…`
ZINC6864219 ZINC	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O`
ZINC70669940 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@…`
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@…`
ZINC70669942 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@…`
ZINC77311968 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]…`
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…`
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)…`
ZINC4241452 ZINC	0.976	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CN1`
ZINC4241395 ZINC	0.975	250.3 Da LogP 1.20 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])CN1`
ZINC4241445 ZINC	0.974	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1`
ZINC4241313 ZINC	0.974	223.2 Da LogP 1.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1`
ZINC4241430 ZINC	0.974	274.1 Da LogP 2.60 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1`
ZINC4241441 ZINC	0.973	241.2 Da LogP 1.57 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1`
ZINC4241457 ZINC	0.973	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(C(F)(F)F)cc2)CN1`
ZINC4241302 ZINC	0.972	223.2 Da LogP 1.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1`
ZINC4241323 ZINC	0.972	239.7 Da LogP 1.95 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1`
ZINC4241341 ZINC	0.972	284.2 Da LogP 2.05 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1`

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 A0A0H3GRZ8

Chemistry

ChEMBL DXH ChEMBL DWT ChEMBL 7O9 ChEMBL CHEMBL4176427 ChEMBL CHEMBL4173045 ChEMBL CHEMBL4177507 ChEMBL CHEMBL475341 ChEMBL CHEMBL4176482 ChEMBL CHEMBL4162363 ChEMBL CHEMBL4165811 ChEMBL CHEMBL4060165 ChEMBL CHEMBL4064465 ChEMBL CHEMBL4068819 ChEMBL CHEMBL4071517 ChEMBL CHEMBL4078902 ChEMBL CHEMBL4080252 ChEMBL CHEMBL4083473 ChEMBL CHEMBL4083894 ChEMBL CHEMBL4085113 ChEMBL CHEMBL4097017 ChEMBL CHEMBL4098554 ChEMBL CHEMBL4100876 ChEMBL CHEMBL4103180 ChEMBL HYP