Protein target profile

VK055_1978

efflux pump membrane transporter BepE

Genome: KpATCC43816 Gene: bepE AIK80584.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GPK5

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Length 1030

Pocket druggability 0.984

Direct ligand evidence 0 136 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: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.98, P2Rank 0.90). 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 0.98. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.90. 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: No hit
Gut microbiome similarity: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 40.661 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 89.38 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.984

Structure A0A0H3GPK5

Pocket Pocket 65

P2Rank 0.896

Structure A0A0H3GPK5

Pocket Pocket 1

ColabFold model

FPocket 0.954 · Pocket 1

P2Rank 0.964 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 34 / 4744 genomes with a hit

Prevalence 0.7%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GPK5

Chemistry

ChEMBL CHEMBL1213376 ChEMBL CHEMBL313972 ChEMBL CHEMBL392589 ChEMBL CHEMBL4435985 ChEMBL CHEMBL4448763 ChEMBL CHEMBL4464070 ChEMBL CHEMBL4476569 ChEMBL CHEMBL4516452 ChEMBL CHEMBL4548290 ChEMBL CHEMBL4560938 ChEMBL CHEMBL4582016 ChEMBL CHEMBL4593858 ChEMBL CHEMBL4739934 ChEMBL CHEMBL4740029 ChEMBL CHEMBL4740685 ChEMBL CHEMBL4741175 ChEMBL CHEMBL4741889 ChEMBL CHEMBL4742045 ChEMBL CHEMBL4743452 ChEMBL CHEMBL4743702 ChEMBL CHEMBL4744180 ChEMBL CHEMBL4745847 ChEMBL CHEMBL4746860 ChEMBL CHEMBL4747765 ChEMBL CHEMBL4749228 ChEMBL CHEMBL4749653 ChEMBL CHEMBL4749928 ChEMBL CHEMBL4750285 ChEMBL CHEMBL4751565 ChEMBL CHEMBL4751754 ChEMBL CHEMBL4752288 ChEMBL CHEMBL4752560 ChEMBL CHEMBL4752573 ChEMBL CHEMBL4754723 ChEMBL CHEMBL4754781 ChEMBL CHEMBL4755756 ChEMBL CHEMBL4756002 ChEMBL CHEMBL4761026 ChEMBL CHEMBL4763458 ChEMBL CHEMBL4763478 ChEMBL CHEMBL4777095 ChEMBL CHEMBL4780061 ChEMBL CHEMBL4787586 ChEMBL CHEMBL4788236 ChEMBL CHEMBL4790246 ChEMBL CHEMBL4796256 ChEMBL CHEMBL4796632 ChEMBL CHEMBL4799614 ChEMBL CHEMBL4799913 ChEMBL CHEMBL5393915 ChEMBL CHEMBL5406496 ChEMBL CHEMBL5429556 ChEMBL CHEMBL5439886

Sequence

Primary amino-acid sequence viewer.

MLTFFIRRPRFAMVIALLLTFVGAVSLKLIPVEQYPAITPPVVNVSASWPGASASDVAEAIAAPLETQLNGVDHMLYMESTSSDEGTYRLSITFAAGTDADLAAIDVQNRVAQALAQLPAEVQQNGVQVRKRASNLLMGVSLYSPLGTLSPLFVSNYASTQVREALARLPGVGEVQMFGARDYSMRLWLRPDRMNALNITTDDVAQALREQNVQGAAGQVGTPPVFNGQQQTLTINGLGRLNEAASFGEIILRRGAQGQLVRLADVATIELGARSYSSGAQLNGKASAYLGIYPTPTANALQVASAVRAELNRLHTRFPADLTWEVKFDTTRFVAATIKEIGVSLALTLLAVVVVVSLFLQSWRATLIVVLAIPVSLIGTFAVLYLLGYSANTLSLFAIILALTMVVDDAIVVVENVETKMAEGLDRLQATAQALRQISGPVIATTLVLLAVFVPVALLPGIVGELYRQFAVTLSTAVALSSLVALTLTPALCALLLRPRPARPAAVWRAFNRLLDGTRDGYGRLVGWMNRRPWLALAATVAAGALVAFSFTSMPKGFLPQEDQGYLFASVQLPEAASLERTEAVMTQARKLLMANPAVEDVIQVSGFNILNGTSASNGGFISVMLKDWHQRPPLDAVMADIQRQLLSLPEATIMTFAPPTLPGLGNASEFDLRILAQAGQSSAELEQVTREILQLANQHSQLSRVFTTWSSNVPQLTLTVDRDRAALLDVPVAQIFSSLQTAFGGTRAGDFSRNNRVYHVVMQNEMQWRERAEQISELYVRSRDGERVRLSNLVTITPTVGPPFIQQYNQFPSVSVSGSAAEGVSSRTAMAAMEQILQAHLPPGYDYAWSGISWQEQQTGNQAVWIVLAAVAMAWLFLVAQYESWTLPASVMLSVLFAIGGALLWLWTAGYANDVYVQIGLVLLIALAAKNAILIVEFARSRREEGLSIVDAAREGATRRFRAVMMTAVSFIIGIMPMMLATGAGAQSRRIIGTTVFSGMLVATMVGILFIPSLYVLFQRMREWAHRRG

MLTFFIRRPRFAMVIALLLTFVGAVSLKLIPVEQYPAITPPVVNVSASWPGASASDVAEAIAAPLETQLNGVDHMLYMESTSSDEGTYRLSITFAAGTDADLAAIDVQNRVAQALAQLPAEVQQNGVQVRKRASNLLMGVSLYSPLGTLSPLFVSNYASTQVREALARLPGVGEVQMFGARDYSMRLWLRPDRMNALNITTDDVAQALREQNVQGAAGQVGTPPVFNGQQQTLTINGLGRLNEAASFGEIILRRGAQGQLVRLADVATIELGARSYSSGAQLNGKASAYLGIYPTPTANALQVASAVRAELNRLHTRFPADLTWEVKFDTTRFVAATIKEIGVSLALTLLAVVVVVSLFLQSWRATLIVVLAIPVSLIGTFAVLYLLGYSANTLSLFAIILALTMVVDDAIVVVENVETKMAEGLDRLQATAQALRQISGPVIATTLVLLAVFVPVALLPGIVGELYRQFAVTLSTAVALSSLVALTLTPALCALLLRPRPARPAAVWRAFNRLLDGTRDGYGRLVGWMNRRPWLALAATVAAGALVAFSFTSMPKGFLPQEDQGYLFASVQLPEAASLERTEAVMTQARKLLMANPAVEDVIQVSGFNILNGTSASNGGFISVMLKDWHQRPPLDAVMADIQRQLLSLPEATIMTFAPPTLPGLGNASEFDLRILAQAGQSSAELEQVTREILQLANQHSQLSRVFTTWSSNVPQLTLTVDRDRAALLDVPVAQIFSSLQTAFGGTRAGDFSRNNRVYHVVMQNEMQWRERAEQISELYVRSRDGERVRLSNLVTITPTVGPPFIQQYNQFPSVSVSGSAAEGVSSRTAMAAMEQILQAHLPPGYDYAWSGISWQEQQTGNQAVWIVLAAVAMAWLFLVAQYESWTLPASVMLSVLFAIGGALLWLWTAGYANDVYVQIGLVLLIALAAKNAILIVEFARSRREEGLSIVDAAREGATRRFRAVMMTAVSFIIGIMPMMLATGAGAQSRRIIGTTVFSGMLVATMVGILFIPSLYVLFQRMREWAHRRG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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:0042908 The directed movement of a xenobiotic into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. 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:0015562 Enables the transfer of a specific substance or related group of substances from the inside of the cell to the outside of the cell across a membrane.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

86 records

Show feature table

Start	End	DB	Term	Name
470	493	InterPro	IPR001036	Acriflavin resistance protein
459	469	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
864	881	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
470	497	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	27	Phobius	SIGNAL_PEPTIDE	Signal peptide region
23	27	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
882	887	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
38	131	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
1020	1030	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
864	881	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
498	533	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
475	497	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	331	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
326	507	FunFam	G3DSA:1.20.1640.10:FF:000001	Efflux pump membrane transporter
513	1017	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
8	32	PRINTS	PR00702	Acriflavin resistance protein family signature
8	32	InterPro	IPR001036	Acriflavin resistance protein
445	468	PRINTS	PR00702	Acriflavin resistance protein family signature
445	468	InterPro	IPR001036	Acriflavin resistance protein
337	360	PRINTS	PR00702	Acriflavin resistance protein family signature
337	360	InterPro	IPR001036	Acriflavin resistance protein
392	416	PRINTS	PR00702	Acriflavin resistance protein family signature
392	416	InterPro	IPR001036	Acriflavin resistance protein
618	632	PRINTS	PR00702	Acriflavin resistance protein family signature
618	632	InterPro	IPR001036	Acriflavin resistance protein
470	493	PRINTS	PR00702	Acriflavin resistance protein family signature
549	566	PRINTS	PR00702	Acriflavin resistance protein family signature
549	566	InterPro	IPR001036	Acriflavin resistance protein
36	54	PRINTS	PR00702	Acriflavin resistance protein family signature
36	54	InterPro	IPR001036	Acriflavin resistance protein
364	385	PRINTS	PR00702	Acriflavin resistance protein family signature
364	385	InterPro	IPR001036	Acriflavin resistance protein
395	417	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
298	498	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
28	340	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	512	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
964	985	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
916	937	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
534	554	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
341	360	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
38	138	FunFam	G3DSA:3.30.70.1430:FF:000001	Efflux pump membrane transporter
438	458	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
888	910	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	10	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
997	1019	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
367	388	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
938	963	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
361	366	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
367	389	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
567	664	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
11	22	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
915	937	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
799	1025	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
341	360	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	1022	NCBIfam	TIGR00915	efflux RND transporter permease subunit
1	1022	InterPro	IPR004764	Multidrug resistance protein MdtF-like
389	393	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
888	910	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
534	551	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
562	664	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
394	417	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
965	987	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
997	1019	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
438	460	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
370	495	ProSiteProfiles	PS50156	Sterol-sensing domain (SSD) profile.
370	495	InterPro	IPR000731	Sterol-sensing domain
555	863	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
911	915	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
686	706	Coils	Coil	Coil
133	332	Gene3D	G3DSA:3.30.70.1320	Multidrug efflux transporter AcrB pore domain like
665	864	Gene3D	G3DSA:3.30.70.1440	Multidrug efflux transporter AcrB pore domain
180	279	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
180	279	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
38	813	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
717	805	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
717	805	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
1	1020	Pfam	PF00873	AcrB/AcrD/AcrF family
1	1020	InterPro	IPR001036	Acriflavin resistance protein
418	437	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
2	1025	PANTHER	PTHR32063	-
2	1025	InterPro	IPR001036	Acriflavin resistance protein
715	801	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
715	801	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
986	996	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
183	272	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
183	272	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains

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 · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #65

0.984

Likely same site as P2Rank 5 6.1 Å 10 shared residues 77% of smaller site

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Surrounding area

Site 2 FPocket #64

0.918

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Surrounding area

Site 3 FPocket #67

0.473

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Surrounding area

Site 4 FPocket #66

0.463

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.896

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Surrounding area

Site 2 P2Rank #2

0.892

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Surrounding area

Site 3 P2Rank #3

0.586

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Surrounding area

Site 4 P2Rank #4

0.326

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Surrounding area

Site 5 P2Rank #5

0.316

Likely same site as FPocket 65 6.1 Å 10 shared residues 77% of smaller site

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Surrounding area

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.954

Likely same site as P2Rank 2 4.2 Å 19 shared residues 100% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #70

0.622

Unusual size

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Surrounding area

Site 3 FPocket #4

0.434

Unusual size

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Surrounding area

Site 4 FPocket #38

0.41

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.964

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Surrounding area

Site 2 P2Rank #2

0.433

Likely same site as FPocket 1 4.2 Å 19 shared residues 100% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.355

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Surrounding area

Site 4 P2Rank #4

0.336

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Surrounding area

Site 5 P2Rank #5

0.204

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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_A0A0H3GPK5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1978	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.

136 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 86 records from similar proteins

Structural ligands 33 0 loaded crystals

Measured bioactivity 53 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3PE PDB via homolog 748.1 Da · LogP 12.06 · TPSA 134.4 Open detail RCSB PDB

3YI PDB via homolog Detail RCSB PDB

5QF PDB via homolog Detail RCSB PDB

8K6 PDB via homolog Detail RCSB PDB

AIC 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
3PE RCSB PDB	7M4P	Q2FD94	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
3YI RCSB PDB	6ZOH	P31224	725.8 Da LogP 4.57 TPSA 218.4	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C…`
5QF RCSB PDB	5NG5	P31224	526.7 Da LogP 3.92 TPSA 80.1	1 viol.	✓ Clean	`CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(C…`
8K6 RCSB PDB	6ZOG	P31224	254.5 Da LogP 7.27 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC`
AIC RCSB PDB	2RDD	P31224	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…`
AV0 RCSB PDB	6IIA	P52002	1005.2 Da LogP -1.68 TPSA 357.1	3 viol.	✓ Clean	`CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C…`
C14 RCSB PDB	4DX5	P31224	198.4 Da LogP 5.71 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCC`
D10 RCSB PDB	4DX5	P31224	142.3 Da LogP 4.15 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC`
D12 RCSB PDB	4DX5	P31224	170.3 Da LogP 4.93 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC`
DD9 RCSB PDB	4DX5	P31224	128.3 Da LogP 3.76 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCC`
DDQ RCSB PDB	6Q4N	P31224	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
DDR RCSB PDB	6Q4N	P31224	400.6 Da LogP 5.72 TPSA 72.8	1 viol.	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC`
DM2 RCSB PDB	2DR6	P31224	543.5 Da LogP 0.00 TPSA 206.1	3 viol.	Alert	`C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…`
ERY RCSB PDB	3AOC	P31224	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](…`
ET RCSB PDB	7KGG	Q2FD70	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
ETE RCSB PDB	5JMN	P31224	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
FUA RCSB PDB	5JMN	P31224	516.7 Da LogP 5.67 TPSA 104.1	2 viol.	✓ Clean	`C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[…`
HEX RCSB PDB	4DX5	P31224	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMT RCSB PDB	2J8S	P31224	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
LMU RCSB PDB	2J8S	P31224	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O…`
LPX RCSB PDB	6ZOH	P31224	453.6 Da LogP 4.46 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)O`
MIY RCSB PDB	2DRD	P31224	457.5 Da LogP 0.19 TPSA 164.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[…`
MYS RCSB PDB	6ZO6	P31224	212.4 Da LogP 6.10 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCC`
OCT RCSB PDB	4DX5	P31224	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
P3G RCSB PDB	5JMN	P31224	250.3 Da LogP 1.11 TPSA 46.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCC`
P9D RCSB PDB	3W9J	P52002	693.8 Da LogP 0.91 TPSA 212.5	2 viol.	✓ Clean	`CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2…`
PTY RCSB PDB	6OWS	Q2FD70	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
PUY RCSB PDB	5NC5	P31224	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]…`
R16 RCSB PDB	6ZO6	P31224	226.4 Da LogP 6.49 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC`
RBT RCSB PDB	6ZO9	P31224	847.0 Da LogP 4.62 TPSA 205.5	2 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
RFP RCSB PDB	3AOB	P31224	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
XPE RCSB PDB	6ZO5	P31224	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
YQM RCSB PDB	7M4P	Q2FD94	558.6 Da LogP 0.14 TPSA 193.7	2 viol.	✓ Clean	`CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=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
CHEMBL1213376 ChEMBL	P31224	—	406.0 Da LogP 4.01 TPSA 46.1	✓ Ro5	✓ Clean	`COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC`
CHEMBL313972 ChEMBL	P31224	—	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1`
CHEMBL392589 ChEMBL	P31224	—	276.8 Da LogP 4.32 TPSA 40.5	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O`
CHEMBL4435985 ChEMBL	P31224	—	317.3 Da LogP 3.64 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(Cc1ccccc1)C3=O`
CHEMBL4448763 ChEMBL	P31224	—	337.8 Da LogP 4.30 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(c1ccccc1Cl)C3=O`
CHEMBL4464070 ChEMBL	P31224	—	347.4 Da LogP 3.65 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1`
CHEMBL4476569 ChEMBL	P31224	—	283.3 Da LogP 3.24 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O`
CHEMBL4516452 ChEMBL	P31224	—	269.3 Da LogP 2.85 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O`
CHEMBL4548290 ChEMBL	P31224	—	297.4 Da LogP 3.63 TPSA 46.6	✓ Ro5	✓ Clean	`CCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4560938 ChEMBL	P31224	—	347.4 Da LogP 3.65 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccccc1CN1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4582016 ChEMBL	P31224	—	331.4 Da LogP 4.21 TPSA 46.6	✓ Ro5	✓ Clean	`CCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4593858 ChEMBL	P31224	—	241.2 Da LogP 2.07 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C)C3=O`
CHEMBL4739934 ChEMBL	P31224	—	445.5 Da LogP 4.47 TPSA 105.2	✓ Ro5	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc([N+](=O)[O-])…`
CHEMBL4740029 ChEMBL	P31224	—	500.6 Da LogP 5.12 TPSA 77.1	2 viol.	✓ Clean	`C=CC(=O)Nc1ccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc2…`
CHEMBL4740685 ChEMBL	P31224	—	528.5 Da LogP 7.08 TPSA 48.0	2 viol.	✓ Clean	`CC1CN(C(=O)c2cc3c(OCc4c(Cl)cccc4Cl)cccc3c3c2CCC…`
CHEMBL4741175 ChEMBL	P31224	—	289.3 Da LogP 1.48 TPSA 110.0	✓ Ro5	Alert	`O=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1`
CHEMBL4741889 ChEMBL	P31224	—	499.5 Da LogP 6.01 TPSA 48.0	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F…`
CHEMBL4742045 ChEMBL	P31224	—	271.3 Da LogP 2.38 TPSA 69.6	✓ Ro5	Alert	`Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1`
CHEMBL4743452 ChEMBL	P31224	—	400.5 Da LogP 4.56 TPSA 62.1	✓ Ro5	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4743702 ChEMBL	P31224	—	305.3 Da LogP 1.19 TPSA 130.2	1 viol.	Alert	`O=C(NCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1`
CHEMBL4744180 ChEMBL	P31224	—	400.5 Da LogP 5.88 TPSA 57.4	1 viol.	✓ Clean	`Cc1ccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)O4…`
CHEMBL4745847 ChEMBL	P31224	—	469.5 Da LogP 4.68 TPSA 91.2	✓ Ro5	✓ Clean	`C=CC(=O)Nc1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC…`
CHEMBL4746860 ChEMBL	P31224	—	457.5 Da LogP 3.92 TPSA 91.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC(C…`
CHEMBL4747765 ChEMBL	P31224	—	392.5 Da LogP 5.23 TPSA 65.0	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4…`
CHEMBL4749228 ChEMBL	P31224	—	386.5 Da LogP 5.57 TPSA 57.4	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4749653 ChEMBL	P31224	—	400.5 Da LogP 5.88 TPSA 57.4	1 viol.	✓ Clean	`Cc1ccccc1COc1cccc2c3c(c(-c4nnco4)cc12)CCC(C)(C)…`
CHEMBL4749928 ChEMBL	P31224	—	431.5 Da LogP 4.99 TPSA 48.0	✓ Ro5	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccccc4)cccc3…`
CHEMBL4750285 ChEMBL	P31224	—	258.3 Da LogP 3.37 TPSA 60.7	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccccc2O)cc1O`
CHEMBL4751565 ChEMBL	P31224	—	411.5 Da LogP 5.44 TPSA 81.2	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(C#N)cc4)cccc3…`
CHEMBL4751754 ChEMBL	P31224	—	290.3 Da LogP 2.78 TPSA 101.2	✓ Ro5	Alert	`Oc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O`
CHEMBL4752288 ChEMBL	P31224	—	404.4 Da LogP 5.71 TPSA 57.4	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(F)cc4)cccc3c2…`
CHEMBL4752560 ChEMBL	P31224	—	484.5 Da LogP 5.46 TPSA 71.3	1 viol.	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc(OC(F)(F)F)cc4…`
CHEMBL4752573 ChEMBL	P31224	—	431.4 Da LogP 5.48 TPSA 100.5	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc([N+](=O)[O-])…`
CHEMBL4754723 ChEMBL	P31224	—	366.5 Da LogP 6.56 TPSA 40.5	1 viol.	Alert	`Oc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O`
CHEMBL4754781 ChEMBL	P31224	—	287.3 Da LogP 1.23 TPSA 121.6	✓ Ro5	Alert	`Nc1cc(N)cc(C(=O)NCCc2ccc(O)c(O)c2)c1`
CHEMBL4755756 ChEMBL	P31224	—	362.4 Da LogP 5.22 TPSA 55.8	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4756002 ChEMBL	P31224	—	321.2 Da LogP 4.43 TPSA 40.5	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccc(Br)cc2)cc1O`
CHEMBL4761026 ChEMBL	P31224	—	272.3 Da LogP 1.65 TPSA 95.6	✓ Ro5	Alert	`Nc1ccccc1C(=O)NCCc1ccc(O)c(O)c1`
CHEMBL4763458 ChEMBL	P31224	—	260.3 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4763478 ChEMBL	P31224	—	303.4 Da LogP 3.34 TPSA 47.6	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2ccc(OCCNC3CCCC3)cc2O1`
CHEMBL4777095 ChEMBL	P31224	—	316.4 Da LogP 4.24 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4780061 ChEMBL	P31224	—	416.5 Da LogP 5.58 TPSA 66.6	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)…`
CHEMBL4787586 ChEMBL	P31224	—	461.6 Da LogP 5.00 TPSA 57.2	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(…`
CHEMBL4788236 ChEMBL	P31224	—	302.4 Da LogP 3.85 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4790246 ChEMBL	P31224	—	288.3 Da LogP 3.46 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4796256 ChEMBL	P31224	—	418.4 Da LogP 4.34 TPSA 88.4	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccc(C#N)c(C(F)(F)F)…`
CHEMBL4796632 ChEMBL	P31224	—	538.5 Da LogP 6.53 TPSA 48.0	2 viol.	✓ Clean	`CC1CN(C(=O)c2cc3c(OCc4ccc(Br)cc4)cccc3c3c2CCC(C…`
CHEMBL4799614 ChEMBL	P31224	—	272.3 Da LogP 1.65 TPSA 95.6	✓ Ro5	Alert	`Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1`
CHEMBL4799913 ChEMBL	P31224	—	277.4 Da LogP 2.81 TPSA 47.6	✓ Ro5	✓ Clean	`CC(C)NCCOc1ccc2c(c1)OC(C)(C)CC2=O`
CHEMBL5393915 ChEMBL	P31224	—	506.7 Da LogP 5.56 TPSA 74.0	2 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCSc4ccc(N)cc4…`
CHEMBL5406496 ChEMBL	P31224	—	529.7 Da LogP 4.62 TPSA 54.5	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCN4CCN(c5ccccc…`
CHEMBL5429556 ChEMBL	P31224	—	505.6 Da LogP 5.27 TPSA 66.5	2 viol.	✓ Clean	`COc1ccc(OCCCOc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CC…`
CHEMBL5439886 ChEMBL	P31224	—	519.6 Da LogP 4.96 TPSA 94.5	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCOc4cccc(C(=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
ZINC102190506 ZINC	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC12342 ZINC	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13704471 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O…`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1607283 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
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-]`
ZINC239222141 ZINC	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239222142 ZINC	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415425 ZINC	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415426 ZINC	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2568903 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=…`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3649954 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(…`
ZINC3830217 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC3830218 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3830219 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4062610 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4523361 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
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`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC53147178 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H…`
ZINC53147179 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H]…`
ZINC5351406 ZINC	1.000	406.0 Da LogP 4.01 TPSA 46.1	✓ Ro5	✓ Clean	`COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC`
ZINC5497159 ZINC	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC56472 ZINC	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1`
ZINC56474 ZINC	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC5859031 ZINC	1.000	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
ZINC58994963 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H]…`
ZINC59065899 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H](n…`
ZINC59817042 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…`
ZINC59817043 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3…`
ZINC59817045 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3c…`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC61389312 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](…`
ZINC71789712 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]…`
ZINC73333306 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…`
ZINC73333309 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](…`
ZINC73333313 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3c…`
ZINC73333316 ZINC	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3cn…`

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.