KpATCC43816 Protein target profile

major Facilitator Superfamily protein

Accession: VK055_0607

Gene: AIK79229.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GNW7

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Length 494

Pocket druggability (P2Rank · AlphaFold DB model) 0.952

Direct ligand evidence 0 60 total records

Functional annotation 0 EC 3 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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 0.95, FPocket 0.93). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.93. This is a computational pocket signal, not binding validation. 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: No hit
Gut microbiome similarity: 1.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 74.642 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 89.88 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) 0.952

Structure A0A0H3GNW7

Pocket Pocket 1

Druggability (FPocket) 0.931

Structure A0A0H3GNW7

Pocket Pocket 24

ColabFold model

P2Rank 0.972 · Pocket 1

FPocket 0.788 · Pocket 19

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 63 / 4744 genomes with a hit

Prevalence 1.3%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MTLMAILLVYIPVAIDATVLHVAAPTLSVALGSSGNELLWIIDIYSLVMAGMVLPMGALGDKIGFKRLLLLGSAIFGIASLCAALSPTAMTLIASRALLAVGAAMIVPATLAGIRSTFAEASQRNMALGLWAAVGSGGAAFGPLVGGILLEHFYWGSVFLINVPIVLVVIAINAKVVPRQPARREQPLNLLQALVLIAAILMLVFSAKSALKGQLALWLTALVALGGAAMLTWFIRKQLSAARPMVDMRLFTHRIILSGVMMAMTALITLVGFELLMAQELQFVHQKTPFEAGIFMLPVMVASGFSGPIAGLLVSRLGLREVATGGMLLSAFSFLGLALTDFSTQQWLAWGLMTLLGFSVASALLASSSAIMAAAPKEKAAAAGAIETMAYELGAGLGIALFGLILTRSYSASIALPSGLSGTMAQQAASSIGEAVSLSQALPAGVAQALMAAAKTAFIQAHSLVLATAGVLLLLLAAGIWRSLATVAKPPSAL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 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: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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

61 records

Show feature table

Start	End	DB	Term	Name
458	480	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
349	371	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	342	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	187	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
68	87	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
256	278	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
210	214	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
154	176	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
348	368	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
384	406	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
3	473	PANTHER	PTHR42718	MAJOR FACILITATOR SUPERFAMILY MULTIDRUG TRANSPORTER MFSC
482	494	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
149	153	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
39	61	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
88	92	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
115	125	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
2	464	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
2	464	InterPro	IPR020846	Major facilitator superfamily domain
68	87	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
154	176	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
389	410	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
343	347	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
38	56	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
57	67	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
255	273	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
274	292	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
316	321	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
215	235	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	37	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
293	315	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
369	388	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
127	151	PRINTS	PR01036	Tetracycline resistance protein TetB signature
389	408	PRINTS	PR01036	Tetracycline resistance protein TetB signature
65	87	PRINTS	PR01036	Tetracycline resistance protein TetB signature
291	315	PRINTS	PR01036	Tetracycline resistance protein TetB signature
1	235	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
459	481	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
236	254	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
215	235	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	408	SUPERFAMILY	SSF103473	MFS general substrate transporter
3	408	InterPro	IPR036259	MFS transporter superfamily
15	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
126	148	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
188	209	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
127	149	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	339	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	398	Pfam	PF07690	Major Facilitator Superfamily
6	398	InterPro	IPR011701	Major facilitator superfamily
6	454	CDD	cd17321	MFS_MMR_MDR_like
92	114	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	17	SignalP_EUK	SignalP-TM	SignalP-TM
293	315	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
188	205	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
411	458	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
93	114	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
250	429	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
250	429	InterPro	IPR036259	MFS transporter superfamily

3D structure

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

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Pocket score High Medium Low

How colors and pocket overlays are used

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

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

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

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

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

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

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

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.952

Likely same site as FPocket 5 3.4 Å 19 shared residues 86% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.505

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Surrounding area

Pocket 3 P2Rank #3

0.482

Likely same site as FPocket 1 0.7 Å 12 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.319

Likely same site as FPocket 24 2.9 Å 9 shared residues 64% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.308

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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 #24

0.931

Likely same site as P2Rank 4 2.9 Å 9 shared residues 64% of smaller site

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Surrounding area

Pocket 2 FPocket #25

0.808

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Surrounding area

Pocket 3 FPocket #5

0.717

Likely same site as P2Rank 1 3.4 Å 19 shared residues 86% of smaller site

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Surrounding area

Pocket 4 FPocket #1

0.276

Likely same site as P2Rank 3 0.7 Å 12 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

0.972

Likely same site as FPocket 25 3.3 Å 48 shared residues 94% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.475

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Surrounding area

Pocket 3 P2Rank #3

0.44

Likely same site as FPocket 26 2.1 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.394

Likely same site as FPocket 23 2.7 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.164

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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 #19

0.788

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Surrounding area

Pocket 2 FPocket #23

0.766

Likely same site as P2Rank 4 2.7 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 3 FPocket #25

0.563 Unusual size

Likely same site as P2Rank 1 3.3 Å 48 shared residues 94% of smaller site

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Surrounding area

Pocket 4 FPocket #26

0.335

Likely same site as P2Rank 3 2.1 Å 9 shared residues 90% 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_A0A0H3GNW7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0607	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.

60 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 10 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

4YH ChEMBL via homolog 454.6 Da · LogP 5.09 · TPSA 64.0 Open detail ChEMBL

CHEMBL1502567 ChEMBL via homolog Detail ChEMBL

CHEMBL224214 ChEMBL via homolog Detail ChEMBL

CHEMBL4164617 ChEMBL via homolog Detail ChEMBL

CHEMBL4168026 ChEMBL via homolog 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
4YH ChEMBL	A0R5K5	—	454.6 Da LogP 5.09 TPSA 64.0	1 viol.	✓ Clean	`CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…`
CHEMBL1502567 ChEMBL	A0R5K5	—	196.2 Da LogP 1.85 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2ccccn12`
CHEMBL224214 ChEMBL	A0R5K5	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
CHEMBL4164617 ChEMBL	A0R5K5	—	265.1 Da LogP 3.15 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2c(Cl)cccn12`
CHEMBL4168026 ChEMBL	A0R5K5	—	232.2 Da LogP 2.13 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2c(F)cc(F)cn12`
CHEMBL4169953 ChEMBL	A0R5K5	—	244.7 Da LogP 2.81 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cccc(Cl)c3nc12`
CHEMBL4171005 ChEMBL	A0R5K5	—	230.7 Da LogP 2.50 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccc(Cl)cc2nc2ccccn12`
CHEMBL4171337 ChEMBL	A0R5K5	—	210.2 Da LogP 2.16 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3ccccc3nc12`
CHEMBL4172500 ChEMBL	A0R5K5	—	248.6 Da LogP 2.64 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2ccc(F)cn12`
CHEMBL4172832 ChEMBL	A0R5K5	—	228.2 Da LogP 2.30 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1ccn2c(=O)c3cccc(F)c3nc2c1`

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
ZINC161387 ZINC	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC22056448 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC22056453 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC32272342 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)…`
ZINC32272344 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C…`
ZINC65739555 ZINC	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC65739557 ZINC	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC142261274 ZINC	0.738	452.6 Da LogP 4.86 TPSA 71.8	✓ Ro5	✓ Clean	`COC(=O)c1cccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC…`
ZINC173252 ZINC	0.692	275.1 Da LogP 2.61 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccc(Br)cc2nc2ccccn12`
ZINC13492624 ZINC	0.691	440.6 Da LogP 4.75 TPSA 72.7	✓ Ro5	✓ Clean	`COc1ccc(CCNCCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)…`
ZINC6005366 ZINC	0.691	440.6 Da LogP 4.75 TPSA 72.7	✓ Ro5	✓ Clean	`COc1ccc(CCNCCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C…`
ZINC110918 ZINC	0.688	239.1 Da LogP 2.81 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cc(Cl)cc(Cl)c1`
ZINC5591588 ZINC	0.679	332.5 Da LogP 4.24 TPSA 45.5	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C`
ZINC6636716 ZINC	0.679	332.5 Da LogP 4.24 TPSA 45.5	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C`
ZINC1554503643 ZINC	0.676	260.6 Da LogP 1.29 TPSA 106.1	✓ Ro5	Alert	`N#CC(=O)C(=NNc1cccc(Cl)c1)C(=O)C#N`
ZINC113108578 ZINC	0.667	484.6 Da LogP 4.86 TPSA 73.2	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC80809733 ZINC	0.667	484.6 Da LogP 4.86 TPSA 73.2	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(…`
ZINC4194526 ZINC	0.657	249.1 Da LogP 2.26 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Br)c1`
ZINC5427363 ZINC	0.647	239.1 Da LogP 2.81 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1ccc(Cl)c(Cl)c1`
ZINC5761247 ZINC	0.647	276.4 Da LogP 2.86 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc([C@@](C#N)(CCCN)C(C)C)cc1OC`
ZINC5761472 ZINC	0.647	276.4 Da LogP 2.86 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc([C@](C#N)(CCCN)C(C)C)cc1OC`
ZINC801649 ZINC	0.641	240.2 Da LogP 1.55 TPSA 71.7	✓ Ro5	✓ Clean	`O=C(O)c1cccn2c(=O)c3ccccc3nc12`
ZINC4454 ZINC	0.632	240.2 Da LogP 1.55 TPSA 71.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc2nc3ccccn3c(=O)c2c1`
ZINC212661855 ZINC	0.619	279.1 Da LogP 3.46 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)cc2c(=O)n3cccc(Cl)c3nc12`
ZINC271839 ZINC	0.611	314.3 Da LogP 2.01 TPSA 68.7	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2n1ccc1nc3ccccc3c(=O)n12`
ZINC5761248 ZINC	0.611	290.4 Da LogP 3.12 TPSA 54.3	✓ Ro5	✓ Clean	`CNCCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C`
ZINC5761473 ZINC	0.611	290.4 Da LogP 3.12 TPSA 54.3	✓ Ro5	✓ Clean	`CNCCC[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C`
ZINC27859086 ZINC	0.605	240.2 Da LogP 1.55 TPSA 71.7	✓ Ro5	✓ Clean	`O=C(O)c1ccn2c(=O)c3ccccc3nc2c1`
ZINC495173 ZINC	0.605	238.2 Da LogP 2.52 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(C(F)(F)F)c1`
ZINC51317291 ZINC	0.604	343.4 Da LogP 3.09 TPSA 63.5	✓ Ro5	✓ Clean	`Cc1ccccc1CNC(=O)c1cccn2c(=O)c3ccccc3nc12`
ZINC34109759 ZINC	0.596	272.3 Da LogP 3.42 TPSA 66.0	✓ Ro5	✓ Clean	`COc1ccc([C@@](C#N)(CCC#N)C(C)C)cc1OC`
ZINC34109761 ZINC	0.596	272.3 Da LogP 3.42 TPSA 66.0	✓ Ro5	✓ Clean	`COc1ccc([C@](C#N)(CCC#N)C(C)C)cc1OC`
ZINC13111736 ZINC	0.595	283.7 Da LogP 3.51 TPSA 65.2	✓ Ro5	Alert	`N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccccc1`
ZINC353283 ZINC	0.595	318.2 Da LogP 4.17 TPSA 65.2	✓ Ro5	Alert	`N#C/C(=N/Nc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1`
ZINC501290 ZINC	0.590	202.6 Da LogP 3.14 TPSA 17.3	✓ Ro5	✓ Clean	`Clc1ccc2nc3ccccn3c2c1`
ZINC26511213 ZINC	0.585	208.6 Da LogP 1.96 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1nc2c(C)cccn2c(=O)c1Cl`
ZINC271843 ZINC	0.585	328.3 Da LogP 2.32 TPSA 68.7	✓ Ro5	✓ Clean	`Cc1cn2c(=O)c3ccccc3nc2n2c(=O)c3ccccc3nc12`
ZINC5711982 ZINC	0.583	380.5 Da LogP 4.75 TPSA 45.5	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@@](C)(C#N)c2ccccc2C)cc1OC`
ZINC5712021 ZINC	0.583	380.5 Da LogP 4.75 TPSA 45.5	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@](C)(C#N)c2ccccc2C)cc1OC`
ZINC8681082 ZINC	0.583	201.7 Da LogP 1.91 TPSA 50.4	✓ Ro5	✓ Clean	`N/C(S)=N\Nc1cccc(Cl)c1`
ZINC103743941 ZINC	0.581	318.2 Da LogP 4.17 TPSA 65.2	✓ Ro5	Alert	`N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccccc1Cl`
ZINC3643560 ZINC	0.579	240.2 Da LogP 1.55 TPSA 71.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc2nc3ccccc3c(=O)n2c1`
ZINC493799 ZINC	0.575	215.2 Da LogP 1.41 TPSA 115.1	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc([N+](=O)[O-])c1`
ZINC2870883 ZINC	0.571	239.1 Da LogP 2.81 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1c(Cl)cccc1Cl`
ZINC95831398 ZINC	0.571	209.6 Da LogP 1.24 TPSA 60.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c(N)c(Cl)nc12`
ZINC1019749 ZINC	0.568	257.2 Da LogP 1.19 TPSA 76.6	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cc(C(=O)O)n(C)c3nc12`
ZINC6809441 ZINC	0.566	362.8 Da LogP 2.83 TPSA 80.2	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4ccccc4Cl)c3nc12`
ZINC35462737 ZINC	0.565	274.7 Da LogP 2.20 TPSA 71.7	✓ Ro5	✓ Clean	`O=C(O)c1cccn2c(=O)c3ccc(Cl)cc3nc12`
ZINC22057892 ZINC	0.561	412.5 Da LogP 4.28 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@@H](C#N)c2ccc(OC)c(OC)c2)cc…`
ZINC22057896 ZINC	0.561	412.5 Da LogP 4.28 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CCC[C@H](C#N)c2ccc(OC)c(OC)c2)cc1…`

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 A0A0H3GNW7

Chemistry

ChEMBL 4YH ChEMBL CHEMBL1502567 ChEMBL CHEMBL224214 ChEMBL CHEMBL4164617 ChEMBL CHEMBL4168026 ChEMBL CHEMBL4169953 ChEMBL CHEMBL4171005 ChEMBL CHEMBL4171337 ChEMBL CHEMBL4172500 ChEMBL CHEMBL4172832