KpATCC43816 Protein target profile

drug resistance transporter, Bcr/CflA subfamily protein

Accession: VK055_3424

Gene: AIK81981.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H4P4

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Length 387

Pocket druggability (P2Rank · AlphaFold DB model) 0.883

Direct ligand evidence 0 103 total records

Functional annotation 0 EC 6 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.88, FPocket 0.84). 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. Strong predicted binding pocket FPocket selected-pocket score 0.84. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.88. 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: 0.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 31.75 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 91.08 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) 0.883

Structure A0A0H3H4P4

Pocket Pocket 1

Druggability (FPocket) 0.836

Structure A0A0H3H4P4

Pocket Pocket 15

ColabFold model

P2Rank 0.927 · Pocket 1

FPocket 0.855 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 17 / 4744 genomes with a hit

Prevalence 0.4%

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.

MARVSLSWALILGLLSGIGPLCTDFYLPALPEITQQLQATSTQTQLLLTAALIGLGLGQLFFGPLSDRIGRLKPLALSLLLFIFSSAMCALTRDINMLIVWRFLQGFAGAGGSVLSRSIARDKYQGTLLTQFFALLMTVNGIAPVLSPVLGGYVITAFDWRILFWTMAAIGGVLLVMSLAILRETRPATATHAARQQRGQPVLKNRRFLRFCLIQAFMMAGLFSYIGSSSFVMQSEYGMSAMQFSLLFGLNGIGLIIAAMIFSRLARRFSAESLLRGGLTLAVSCAAIMLLFAWLHLPVLALVGLFFTVSLMSGISTVAGAEAMSAVDAAQSGTASALMGTLMFVFGGIAAPLAGLGGETMLKMSLAMAICYLLALLLGLSKPRDAR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 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:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.
GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
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: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.

51 records

Show feature table

Start	End	DB	Term	Name
4	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
160	182	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	43	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
44	63	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
133	155	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	377	NCBIfam	TIGR00710	Bcr/CflA family efflux MFS transporter
7	377	InterPro	IPR004812	Drug resistance transporter Bcr/CmlA subfamily
162	182	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
274	295	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
301	321	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
98	120	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
75	93	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	380	SUPERFAMILY	SSF103473	MFS general substrate transporter
8	380	InterPro	IPR036259	MFS transporter superfamily
381	387	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
44	63	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	17	SignalP_EUK	SignalP-TM	SignalP-TM
5	387	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
5	387	InterPro	IPR020846	Major facilitator superfamily domain
207	229	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	161	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
361	380	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
296	300	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
64	74	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	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
240	262	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
333	355	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
229	239	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
132	156	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
322	332	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
99	120	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.
263	273	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
299	321	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	381	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
94	98	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
361	380	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
208	228	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	371	CDD	cd17320	MFS_MdfA_MDR_like
334	356	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
121	131	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
356	360	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
9	376	PANTHER	PTHR23502	MAJOR FACILITATOR SUPERFAMILY
75	92	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	352	Pfam	PF07690	Major Facilitator Superfamily
19	352	InterPro	IPR011701	Major facilitator superfamily
183	207	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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

0.883

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Surrounding area

Pocket 2 P2Rank #2

0.227

Likely same site as FPocket 4 5.5 Å 6 shared residues 60% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.17

Likely same site as FPocket 1 3.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.157

Likely same site as FPocket 15 1.5 Å 10 shared residues 91% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.023

Likely same site as FPocket 1 5.9 Å 9 shared residues 100% of smaller site

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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 #15

0.836

Likely same site as P2Rank 4 1.5 Å 10 shared residues 91% of smaller site

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Surrounding area

Pocket 2 FPocket #1

0.675

Likely same site as P2Rank 3 3.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #4

0.434

Likely same site as P2Rank 2 5.5 Å 6 shared residues 60% of smaller site

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Surrounding area

Pocket 4 FPocket #9

0.214

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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

0.927

Likely same site as FPocket 1 4.2 Å 19 shared residues 86% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.293

Likely same site as FPocket 15 2.7 Å 9 shared residues 82% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.243

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Surrounding area

Pocket 4 P2Rank #4

0.126

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Surrounding area

Pocket 5 P2Rank #5

0.052

Likely same site as FPocket 2 4.8 Å 10 shared residues 83% of smaller site

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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

0.855

Likely same site as P2Rank 1 4.2 Å 19 shared residues 86% of smaller site

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Surrounding area

Pocket 2 FPocket #15

0.851

Likely same site as P2Rank 2 2.7 Å 9 shared residues 82% of smaller site

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Surrounding area

Pocket 3 FPocket #22

0.437

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Surrounding area

Pocket 4 FPocket #2

0.368 Unusual size

Likely same site as P2Rank 5 4.8 Å 10 shared residues 83% 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_A0A0H3H4P4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3424	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.

103 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 53 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 49 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CLM PDB via homolog 323.1 Da · LogP 0.91 · TPSA 112.7 Open detail RCSB PDB

DXC PDB via homolog Detail RCSB PDB

KHJ PDB via homolog Detail RCSB PDB

LDA PDB via homolog Detail RCSB PDB

CHEMBL333888 ChEMBL via homolog · pchembl 6.52 (~302.0 nM) Detail ChEMBL

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

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

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

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CLM RCSB PDB	4ZOW	P0AEY8	323.1 Da LogP 0.91 TPSA 112.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=…`
DXC RCSB PDB	4ZP0	P0AEY8	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
KHJ RCSB PDB	6OOP	P0AEY8	186.3 Da LogP 1.00 TPSA 7.8	✓ Ro5	✓ Clean	`C[n+]1ccc(cc1)c2cc[n+](cc2)C`
LDA RCSB PDB	4ZP0	P0AEY8	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`

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
CHEMBL333888 ChEMBL	P0AEY8	6.52 ~302.0 nM	546.6 Da LogP 1.41 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C…`
CHEMBL339030 ChEMBL	P0AEY8	6.52 ~302.0 nM	544.6 Da LogP 1.15 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL122262 ChEMBL	P0AEY8	6.40 ~398.1 nM	532.6 Da LogP 1.02 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
CHEMBL331492 ChEMBL	P0AEY8	6.40 ~398.1 nM	528.6 Da LogP 2.18 TPSA 161.4	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL420159 ChEMBL	P0AEY8	6.30 ~501.2 nM	532.6 Da LogP 1.01 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL339999 ChEMBL	P0AEY8	6.22 ~602.6 nM	558.7 Da LogP 1.54 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL421456 ChEMBL	P0AEY8	6.22 ~602.6 nM	553.0 Da LogP 0.84 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL123933 ChEMBL	P0AEY8	6.16 ~691.8 nM	518.6 Da LogP 0.77 TPSA 181.6	2 viol.	✓ Clean	`CC(C)SC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O…`
CHEMBL124794 ChEMBL	P0AEY8	6.16 ~691.8 nM	582.6 Da LogP 0.42 TPSA 204.7	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL125490 ChEMBL	P0AEY8	6.16 ~691.8 nM	504.6 Da LogP 0.39 TPSA 181.6	2 viol.	✓ Clean	`CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C…`
CHEMBL338009 ChEMBL	P0AEY8	6.16 ~691.8 nM	518.6 Da LogP 0.78 TPSA 181.6	2 viol.	✓ Clean	`CCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=…`
CHEMBL122174 ChEMBL	P0AEY8	6.10 ~794.3 nM	532.6 Da LogP 1.17 TPSA 181.6	2 viol.	✓ Clean	`CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)…`
CHEMBL334080 ChEMBL	P0AEY8	6.00 ~1.0 µM	643.8 Da LogP 1.07 TPSA 180.1	3 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(…`
CHEMBL1304422 ChEMBL	P28873	—	514.5 Da LogP 4.37 TPSA 86.7	1 viol.	✓ Clean	`O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O…`
CHEMBL1304489 ChEMBL	P28873	—	390.2 Da LogP 3.19 TPSA 120.1	✓ Ro5	✓ Clean	`NC(=O)c1nc(-c2ccco2)nc2c1nc(O)n2-c1ccc(Cl)c(Cl)…`
CHEMBL1313324 ChEMBL	P28873	—	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC…`
CHEMBL1331061 ChEMBL	P28873	—	458.8 Da LogP 5.86 TPSA 68.3	1 viol.	✓ Clean	`O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F…`
CHEMBL1349353 ChEMBL	P28873	—	470.9 Da LogP 4.63 TPSA 68.2	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2c…`
CHEMBL1353438 ChEMBL	P28873	—	475.5 Da LogP 0.93 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O…`
CHEMBL1356936 ChEMBL	P28873	—	331.2 Da LogP 3.78 TPSA 56.2	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C2=NCCn3nc4ccccc4c32)cc1Cl`
CHEMBL1389504 ChEMBL	P28873	—	470.6 Da LogP 4.08 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2c…`
CHEMBL1394643 ChEMBL	P28873	—	475.5 Da LogP 4.72 TPSA 85.0	✓ Ro5	✓ Clean	`COc1ccc(C2CC(c3ccccc3C(F)(F)F)=NN2c2ccc(S(N)(=O…`
CHEMBL1412423 ChEMBL	P28873	—	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC…`
CHEMBL1448425 ChEMBL	P28873	—	296.4 Da LogP 2.65 TPSA 47.0	✓ Ro5	✓ Clean	`COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`
CHEMBL1470884 ChEMBL	P28873	—	460.4 Da LogP 4.84 TPSA 67.8	✓ Ro5	✓ Clean	`CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc(Br)cc…`
CHEMBL1500500 ChEMBL	P28873	—	528.9 Da LogP 3.53 TPSA 29.1	1 viol.	✓ Clean	`O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)N1c2ccc…`
CHEMBL1501053 ChEMBL	P28873	—	375.4 Da LogP 2.60 TPSA 116.2	✓ Ro5	✓ Clean	`COc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2…`
CHEMBL1518277 ChEMBL	P28873	—	436.5 Da LogP 3.98 TPSA 68.2	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2c…`
CHEMBL1524956 ChEMBL	P28873	—	351.5 Da LogP 5.25 TPSA 22.8	1 viol.	✓ Clean	`Cn1cc(C(c2ccccn2)c2cn(C)c3ccccc23)c2ccccc21`
CHEMBL1533676 ChEMBL	P28873	—	338.5 Da LogP 5.31 TPSA 35.0	1 viol.	✓ Clean	`COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1`
CHEMBL1541662 ChEMBL	P28873	—	523.9 Da LogP 4.90 TPSA 94.2	1 viol.	✓ Clean	`Cc1noc(C)c1C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21…`
CHEMBL1543082 ChEMBL	P28873	—	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2…`
CHEMBL1549687 ChEMBL	P28873	—	325.4 Da LogP 3.59 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1`
CHEMBL1566010 ChEMBL	P28873	—	270.4 Da LogP 3.69 TPSA 49.8	✓ Ro5	✓ Clean	`Cc1ccc(-c2c(C#N)c(S)nc3c2CCCC3)o1`
CHEMBL1570427 ChEMBL	P28873	—	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC`
CHEMBL1571603 ChEMBL	P28873	—	332.4 Da LogP 1.62 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]`
CHEMBL1583627 ChEMBL	P28873	—	502.6 Da LogP 5.10 TPSA 68.2	2 viol.	✓ Clean	`O=C(/C=C/c1cccs1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C2…`
CHEMBL1586356 ChEMBL	P28873	—	316.3 Da LogP 2.59 TPSA 104.7	✓ Ro5	✓ Clean	`COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1`
CHEMBL1701612 ChEMBL	P28873	—	503.7 Da LogP 7.13 TPSA 40.2	2 viol.	✓ Clean	`COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCC…`
CHEMBL1706731 ChEMBL	P28873	—	431.5 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCO…`
CHEMBL1706919 ChEMBL	P28873	—	505.6 Da LogP 5.97 TPSA 49.4	2 viol.	✓ Clean	`COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOC…`
CHEMBL1710358 ChEMBL	P28873	—	459.6 Da LogP 6.73 TPSA 30.9	1 viol.	✓ Clean	`COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCCC4)cc3)…`
CHEMBL1712927 ChEMBL	P28873	—	433.6 Da LogP 6.19 TPSA 30.9	1 viol.	✓ Clean	`COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2…`
CHEMBL1713695 ChEMBL	P28873	—	443.6 Da LogP 7.11 TPSA 21.7	1 viol.	✓ Clean	`COc1ccccc1-c1sc2ccccc2c1-c1ccc(OCCN2CCCCC2)cc1`
CHEMBL1719835 ChEMBL	P28873	—	475.6 Da LogP 5.96 TPSA 40.2	1 viol.	✓ Clean	`COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3…`
CHEMBL1722206 ChEMBL	P28873	—	433.6 Da LogP 6.19 TPSA 30.9	1 viol.	✓ Clean	`COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)…`
CHEMBL1724117 ChEMBL	P28873	—	602.8 Da LogP 3.69 TPSA 137.5	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC…`
CHEMBL1891367 ChEMBL	P28873	—	683.5 Da LogP 5.77 TPSA 101.9	2 viol.	✓ Clean	`O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4…`
CHEMBL2001294 ChEMBL	P28873	—	378.5 Da LogP 6.92 TPSA 16.1	1 viol.	Alert	`CCN(CC)c1ccc(/C=C/c2cc(-c3ccccc3)c3ccccc3n2)cc1`

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
ZINC11852682 ZINC	1.000	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(…`
ZINC11852683 ZINC	1.000	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C…`
ZINC12493596 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
ZINC13476679 ZINC	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC1849937 ZINC	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702 ZINC	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372 ZINC	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2040528018 ZINC	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S`
ZINC2295491526 ZINC	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(C=C2SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC2355120 ZINC	1.000	339.4 Da LogP 3.98 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCCC1`
ZINC2434684 ZINC	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC…`
ZINC2434685 ZINC	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC…`
ZINC2445091 ZINC	1.000	325.4 Da LogP 3.59 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC257235 ZINC	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC257356883 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC2644713 ZINC	1.000	470.6 Da LogP 4.08 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2c…`
ZINC5351683 ZINC	1.000	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c…`
ZINC5351688 ZINC	1.000	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)…`
ZINC6016610 ZINC	1.000	296.4 Da LogP 2.65 TPSA 47.0	✓ Ro5	✓ Clean	`COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`
ZINC7122480 ZINC	1.000	316.3 Da LogP 2.59 TPSA 104.7	✓ Ro5	✓ Clean	`COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1`
ZINC8693825 ZINC	1.000	475.5 Da LogP 0.93 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O…`
ZINC9632267 ZINC	1.000	431.5 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCO…`
ZINC2438269 ZINC	0.979	311.3 Da LogP 3.20 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCC1`
ZINC1809789 ZINC	0.957	210.4 Da LogP 3.45 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCC`
ZINC1835275 ZINC	0.957	252.5 Da LogP 4.62 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCCCC`
ZINC2274039 ZINC	0.957	224.4 Da LogP 3.84 TPSA 0.0	✓ Ro5	✓ Clean	`C#CC[N+](C)(C)CCCCCCCCCC`
ZINC11852684 ZINC	0.940	450.6 Da LogP 4.86 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2c…`
ZINC11852685 ZINC	0.940	450.6 Da LogP 4.86 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2cc…`
ZINC1077173 ZINC	0.900	422.5 Da LogP 4.24 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc…`
ZINC1077174 ZINC	0.900	422.5 Da LogP 4.24 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2cccc…`
ZINC2040447814 ZINC	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC2415873 ZINC	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)S…`
ZINC2415874 ZINC	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)S…`
ZINC2411938 ZINC	0.877	402.5 Da LogP 3.84 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC2411939 ZINC	0.877	402.5 Da LogP 3.84 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC9704233 ZINC	0.873	435.5 Da LogP 2.50 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCO…`
ZINC13004671 ZINC	0.871	489.6 Da LogP 1.24 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOC…`
ZINC6497781 ZINC	0.870	310.4 Da LogP 3.04 TPSA 47.0	✓ Ro5	✓ Clean	`COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`
ZINC9466106 ZINC	0.859	489.6 Da LogP 1.24 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCO…`
ZINC3437431 ZINC	0.852	470.6 Da LogP 4.08 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc…`
ZINC15016641 ZINC	0.837	325.4 Da LogP 3.76 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1OC`
ZINC483137 ZINC	0.837	323.4 Da LogP 4.37 TPSA 38.7	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1C`
ZINC95116687 ZINC	0.836	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2c…`
ZINC95116688 ZINC	0.836	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3cccc(C)c3)=NN2S(=O)(=O)c2cc…`
ZINC2218948 ZINC	0.830	327.3 Da LogP 2.43 TPSA 72.1	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCOCC1`
ZINC6497780 ZINC	0.830	296.4 Da LogP 2.65 TPSA 47.0	✓ Ro5	✓ Clean	`COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3`
ZINC710113 ZINC	0.827	406.5 Da LogP 4.54 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccccc1[C@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1c…`
ZINC710114 ZINC	0.827	406.5 Da LogP 4.54 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccccc1[C@@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1…`

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 A0A0H3H4P4

Chemistry

ChEMBL CHEMBL333888 ChEMBL CHEMBL339030 ChEMBL CHEMBL122262 ChEMBL CHEMBL331492 ChEMBL CHEMBL420159 ChEMBL CHEMBL339999 ChEMBL CHEMBL421456 ChEMBL CHEMBL123933 ChEMBL CHEMBL124794 ChEMBL CHEMBL125490 ChEMBL CHEMBL338009 ChEMBL CHEMBL122174 ChEMBL CHEMBL334080 ChEMBL CHEMBL1304422 ChEMBL CHEMBL1304489 ChEMBL CHEMBL1313324 ChEMBL CHEMBL1331061 ChEMBL CHEMBL1349353 ChEMBL CHEMBL1353438 ChEMBL CHEMBL1356936 ChEMBL CHEMBL1389504 ChEMBL CHEMBL1394643 ChEMBL CHEMBL1412423 ChEMBL CHEMBL1448425 ChEMBL CHEMBL1470884 ChEMBL CHEMBL1500500 ChEMBL CHEMBL1501053 ChEMBL CHEMBL1518277 ChEMBL CHEMBL1524956 ChEMBL CHEMBL1533676 ChEMBL CHEMBL1541662 ChEMBL CHEMBL1543082 ChEMBL CHEMBL1549687 ChEMBL CHEMBL1566010 ChEMBL CHEMBL1570427 ChEMBL CHEMBL1571603 ChEMBL CHEMBL1583627 ChEMBL CHEMBL1586356 ChEMBL CHEMBL1701612 ChEMBL CHEMBL1706731 ChEMBL CHEMBL1706919 ChEMBL CHEMBL1710358 ChEMBL CHEMBL1712927 ChEMBL CHEMBL1713695 ChEMBL CHEMBL1719835 ChEMBL CHEMBL1722206 ChEMBL CHEMBL1724117 ChEMBL CHEMBL1891367 ChEMBL CHEMBL2001294