KpATCC43816 Protein target profile

proton/sodium-glutamate symport protein

Accession: VK055_2988

Gene: gltT AIK81573.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GHQ1

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Length 437

Pocket druggability (P2Rank · AlphaFold DB model) 0.653

Direct ligand evidence 0 66 total records

Functional annotation 0 EC 5 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.65, FPocket 0.88). 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 0.88. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.65. 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 (%): 44.231 Lower values reduce human off-target concern.
Human E-value: 5.54e-08
Gut microbiome similarity: 4.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 76.85 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 88.1 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) 0.653

Structure A0A0H3GHQ1

Pocket Pocket 1

Druggability (FPocket) 0.88

Structure A0A0H3GHQ1

Pocket Pocket 13

ColabFold model

P2Rank 0.553 · Pocket 1

FPocket 0.911 · Pocket 2

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 196 / 4744 genomes with a hit

Prevalence 4.1%

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.

MKKTKKVSLAWQILLALVLGILLGSYLHYHAESRDWLISNLLTPAGDIFIHLIKMIVVPIVISTLVVGIAGVGDAKQLGRIGAKTIIYFEVITTVAIVLGITLANVFQPGTGIDMSQLAAVDISKYQNTTAEVQSHAHGLMGTILSLVPTNIVASMAKGDMLPIIFFSVLFGLGLSSLPATHREPLVTVFRSISETMFKVTHMVMRYAPVGVFALISVTVATFGFASLWPLAKLVLLVYFAILFFALVVLGIVARLCGLSIWILIRILKDELILAYSTASSESVLPRIIEKMEAYGAPASITSFVVPTGYSFNLDGSTLYQSIAAIFIAQLYGIDLSIWQEITLVLTLMVTSKGIAGVPGVSFVVLLATLGSVGIPLEGLAFIAGVDRILDMARTALNVVGNALAVLVIAKWEHKFDRKKALAYEREVLGKFDKTAQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 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: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:0006835 The directed movement of dicarboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
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:0005280 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: amino acid(out) + H+(out) = amino acid(in) + H+(in).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
48	73	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
294	312	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
20	24	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
313	317	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
266	293	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
411	437	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
340	359	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
74	84	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
387	391	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
161	180	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
156	178	PRINTS	PR00173	Glutamate-aspartate symporter signature
82	107	PRINTS	PR00173	Glutamate-aspartate symporter signature
7	27	PRINTS	PR00173	Glutamate-aspartate symporter signature
339	358	PRINTS	PR00173	Glutamate-aspartate symporter signature
204	223	PRINTS	PR00173	Glutamate-aspartate symporter signature
304	330	PRINTS	PR00173	Glutamate-aspartate symporter signature
366	386	PRINTS	PR00173	Glutamate-aspartate symporter signature
52	72	PRINTS	PR00173	Glutamate-aspartate symporter signature
207	229	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
392	410	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
182	206	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
237	265	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	412	Pfam	PF00375	Sodium:dicarboxylate symporter family
9	412	InterPro	IPR001991	Sodium:dicarboxylate symporter
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
234	256	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
232	236	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
161	181	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
307	330	ProSitePatterns	PS00714	Sodium:dicarboxylate symporter family signature 2.
307	330	InterPro	IPR018107	Sodium:dicarboxylate symporter, conserved site
207	231	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	59	ProSitePatterns	PS00713	Sodium:dicarboxylate symporter family signature 1.
44	59	InterPro	IPR018107	Sodium:dicarboxylate symporter, conserved site
7	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
25	47	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
318	339	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
392	410	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
85	107	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
355	377	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	24	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	418	Gene3D	G3DSA:1.10.3860.10	Sodium:dicarboxylate symporter
1	418	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
108	160	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
86	108	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	423	PANTHER	PTHR42865	PROTON/GLUTAMATE-ASPARTATE SYMPORTER
4	423	InterPro	IPR001991	Sodium:dicarboxylate symporter
2	430	Hamap	MF_02063	Proton/glutamate-aspartate symporter [gltP].
2	430	InterPro	IPR034703	Proton/glutamate-aspartate symporter GltP
360	386	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	419	FunFam	G3DSA:1.10.3860.10:FF:000001	C4-dicarboxylate transport protein
51	73	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	413	SUPERFAMILY	SSF118215	Proton glutamate symport protein
9	413	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.653

Likely same site as FPocket 27 2.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.362

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Surrounding area

Pocket 3 P2Rank #3

0.352

Likely same site as FPocket 13 3.4 Å 11 shared residues 85% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.305

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Surrounding area

Pocket 5 P2Rank #5

0.271

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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 #13

0.88

Likely same site as P2Rank 3 3.4 Å 11 shared residues 85% of smaller site

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Surrounding area

Pocket 2 FPocket #14

0.623

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Surrounding area

Pocket 3 FPocket #32

0.617

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Surrounding area

Pocket 4 FPocket #27

0.582

Likely same site as P2Rank 1 2.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.553

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Surrounding area

Pocket 2 P2Rank #2

0.315

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Surrounding area

Pocket 3 P2Rank #3

0.163

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Surrounding area

Pocket 4 P2Rank #4

0.138

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Surrounding area

Pocket 5 P2Rank #5

0.12

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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_A0A0H3GHQ1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2988	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.

66 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 16 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 6 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

7O9 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(=…`
7O9 RCSB PDB	6X14	O59010	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…`
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	2NWW	O59010	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`
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
CHEMBL5567160 ChEMBL	P31596	9.30 ~0.5 nM	363.5 Da LogP 1.65 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2cccnc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5569996 ChEMBL	P31596	7.87 ~13.5 nM	380.5 Da LogP 2.34 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)CC1`
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`
CHEMBL86273 ChEMBL	P51907	6.22 ~602.6 nM	250.2 Da LogP -2.94 TPSA 170.2	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL5570919 ChEMBL	P31596	6.12 ~758.6 nM	324.4 Da LogP 1.69 TPSA 48.5	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCc2ccccc2)c2cccnc2)CC1`
6Z6 ChEMBL	P24942	6.02 ~955.0 nM	422.5 Da LogP 5.06 TPSA 85.3	1 viol.	✓ Clean	`COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cc…`

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]…`
ZINC2383776558 ZINC	1.000	380.5 Da LogP 2.34 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN([C@H](C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)…`
ZINC2383776559 ZINC	1.000	380.5 Da LogP 2.34 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN([C@@H](C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2…`
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)…`
ZINC102190506 ZINC	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512 ZINC	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC27416437 ZINC	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364 ZINC	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC138457918 ZINC	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC144395054 ZINC	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC4798470 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC79244776 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`

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 A0A0H3GHQ1

Chemistry

ChEMBL CHEMBL5567160 ChEMBL CHEMBL5569996 ChEMBL CHEMBL475341 ChEMBL CHEMBL86273 ChEMBL CHEMBL5570919 ChEMBL 6Z6