KpATCC43816 Protein target profile

acrB/AcrD/AcrF family protein

Accession: VK055_1744

Gene: AIK80364.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0C7KHD5

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Length 1021

Pocket druggability (P2Rank · AlphaFold DB model) 0.913

Direct ligand evidence 0 60 total records

Functional annotation 0 EC 5 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

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: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 25.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 89.35 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) 0.913

Structure A0A0C7KHD5

Pocket Pocket 1

Druggability (FPocket) 0.269

Structure A0A0C7KHD5

Pocket Pocket 68

ColabFold model

P2Rank 0.682 · Pocket 1

FPocket 0.8 · Pocket 54

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 35 / 4744 genomes with a hit

Prevalence 0.7%

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.

MDISRQFINNPTRVWLAILLLGVGGLFALLNIGRLEDPAFTIKTAVIVTHYPGASAQQVEEEVTLPLENAIQQLPSLDNVSSISSNGLSQITVNIASQYHSSELPQIWDELRRRVGDASRLFPPGVVPPFVNDDFGDVFGFFFAISGDSFTNPELVRYAEQLRRELVLVPGVGKVAIGGVIPQQINVDISLAKMAARGITLNQLAAILARLNVVSSAGEIRVGSESIRLHPTGEFQSIDELGDLLVSPHGASATTRLRDIATLSRGLTDSPASIYHANGRQAVTMGVSFIPGVNVIDVGHALEARLQQMAADKPAGIDIAIFYDQAAEVAHSVNGFITNFLMALAIVVGVLLVFMGVRSGIIIALSLALNVLGTLLIMYIWGIELQRISLGALIIALSMLVDNAIVIVEGVLIARQQGSPLLGAINYVIRRSALPLLGATIIAILAFAPIGLSQDSTGEYCKSLFQVLLISLMLSWFSALTITPVLIKWWLFKNAPSAAAAEEKADPYRGSFYRGYQQALRILLQQKTLTLVLMGALLAGAIWGFTFVRQNFFPSSNTPIFFVDLWLPYGTDINATEKMTRDIERSIAGQPGVVTTVSTIGQGSMRFILTYSGQRQYSNYAQIMVRMDDQRGIAPVTRHVEDWIARNYPQVNASTKRIMFGPSGDSAIEVRIKGPDPDTLRALASQVGDILAADPATDSVRNDWQNRSKVIRPQYSPALGRELGVDKQDIDNALEMNFSGSRAGLYREGADLLPVIVRPPEAERQDANHLNNVLVWSQSRQQYIPLSNVINGFALEWEDPLILRRDRTRVLTVQTDPSPLSGQTSGDILARVKPRIDALPLPHGYRIEWGGDAENSSEAQQGLFTTLPLGYLVMFIITVLMFSSLKNAVAIWLTVPLALIGVTPGFLLTGIPFGFMALIGLLSLSGMLIRNGIVLVEEIEQQKQEKDQRQAIIDAATSRLRPILLTAFTTVLGLAPLLRDVFFQSMAVVIMFGLAFATVLTLLVLPVIYACFHHRDMTPQR

MDISRQFINNPTRVWLAILLLGVGGLFALLNIGRLEDPAFTIKTAVIVTHYPGASAQQVEEEVTLPLENAIQQLPSLDNVSSISSNGLSQITVNIASQYHSSELPQIWDELRRRVGDASRLFPPGVVPPFVNDDFGDVFGFFFAISGDSFTNPELVRYAEQLRRELVLVPGVGKVAIGGVIPQQINVDISLAKMAARGITLNQLAAILARLNVVSSAGEIRVGSESIRLHPTGEFQSIDELGDLLVSPHGASATTRLRDIATLSRGLTDSPASIYHANGRQAVTMGVSFIPGVNVIDVGHALEARLQQMAADKPAGIDIAIFYDQAAEVAHSVNGFITNFLMALAIVVGVLLVFMGVRSGIIIALSLALNVLGTLLIMYIWGIELQRISLGALIIALSMLVDNAIVIVEGVLIARQQGSPLLGAINYVIRRSALPLLGATIIAILAFAPIGLSQDSTGEYCKSLFQVLLISLMLSWFSALTITPVLIKWWLFKNAPSAAAAEEKADPYRGSFYRGYQQALRILLQQKTLTLVLMGALLAGAIWGFTFVRQNFFPSSNTPIFFVDLWLPYGTDINATEKMTRDIERSIAGQPGVVTTVSTIGQGSMRFILTYSGQRQYSNYAQIMVRMDDQRGIAPVTRHVEDWIARNYPQVNASTKRIMFGPSGDSAIEVRIKGPDPDTLRALASQVGDILAADPATDSVRNDWQNRSKVIRPQYSPALGRELGVDKQDIDNALEMNFSGSRAGLYREGADLLPVIVRPPEAERQDANHLNNVLVWSQSRQQYIPLSNVINGFALEWEDPLILRRDRTRVLTVQTDPSPLSGQTSGDILARVKPRIDALPLPHGYRIEWGGDAENSSEAQQGLFTTLPLGYLVMFIITVLMFSSLKNAVAIWLTVPLALIGVTPGFLLTGIPFGFMALIGLLSLSGMLIRNGIVLVEEIEQQKQEKDQRQAIIDAATSRLRPILLTAFTTVLGLAPLLRDVFFQSMAVVIMFGLAFATVLTLLVLPVIYACFHHRDMTPQR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 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: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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

73 records

Show feature table

Start	End	DB	Term	Name
1	1015	PANTHER	PTHR32063	-
1	1015	InterPro	IPR001036	Acriflavin resistance protein
559	629	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
529	548	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
796	1015	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
292	490	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
10	502	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
503	1009	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
136	325	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
955	977	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
987	1009	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1013	1021	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
453	463	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
184	266	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
184	266	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
413	432	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
433	452	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
388	412	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
940	959	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
528	548	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	33	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
465	487	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
913	939	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	34	PRINTS	PR00702	Acriflavin resistance protein family signature
10	34	InterPro	IPR001036	Acriflavin resistance protein
439	462	PRINTS	PR00702	Acriflavin resistance protein family signature
439	462	InterPro	IPR001036	Acriflavin resistance protein
464	487	PRINTS	PR00702	Acriflavin resistance protein family signature
464	487	InterPro	IPR001036	Acriflavin resistance protein
358	379	PRINTS	PR00702	Acriflavin resistance protein family signature
358	379	InterPro	IPR001036	Acriflavin resistance protein
38	56	PRINTS	PR00702	Acriflavin resistance protein family signature
38	56	InterPro	IPR001036	Acriflavin resistance protein
386	410	PRINTS	PR00702	Acriflavin resistance protein family signature
386	410	InterPro	IPR001036	Acriflavin resistance protein
464	487	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
889	911	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
915	934	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
715	790	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
715	790	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
862	882	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
549	861	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
561	663	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
336	354	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	327	Gene3D	G3DSA:3.30.70.1320	Multidrug efflux transporter AcrB pore domain like
361	382	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
979	989	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	1013	Pfam	PF00873	AcrB/AcrD/AcrF family
4	1013	InterPro	IPR001036	Acriflavin resistance protein
355	360	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
361	383	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
908	912	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
889	907	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
711	801	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
711	801	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
40	135	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
863	882	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
332	354	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
488	527	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
664	863	Gene3D	G3DSA:3.30.70.1440	Multidrug efflux transporter AcrB pore domain
40	809	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
34	335	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
180	274	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
180	274	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
383	387	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
883	888	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
428	450	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
939	959	Coils	Coil	Coil
990	1012	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
393	415	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
960	978	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

3D structure

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

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Pocket score High Medium Low

How colors and pocket overlays are used

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

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

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

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

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

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

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

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.913

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Surrounding area

Pocket 2 P2Rank #2

0.744

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Surrounding area

Pocket 3 P2Rank #3

0.684

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Surrounding area

Pocket 4 P2Rank #4

0.434

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Surrounding area

Pocket 5 P2Rank #5

0.397

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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 #68

0.269

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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

0.682

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Surrounding area

Pocket 2 P2Rank #2

0.611

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Surrounding area

Pocket 3 P2Rank #3

0.551

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Surrounding area

Pocket 4 P2Rank #4

0.456

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Surrounding area

Pocket 5 P2Rank #5

0.388

Likely same site as FPocket 54 0.8 Å 11 shared residues 92% 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 #54

0.8

Likely same site as P2Rank 5 0.8 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 2 FPocket #67

0.775

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Surrounding area

Pocket 3 FPocket #74

0.398

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Surrounding area

Pocket 4 FPocket #9

0.302

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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_A0A0C7KHD5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1744	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

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 0 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

AIX PDB via homolog Detail RCSB PDB

AV0 PDB via homolog Detail RCSB PDB

ERY PDB via homolog Detail RCSB PDB

ET 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…`
AIX RCSB PDB	6VKS	Q5F725	351.4 Da LogP 0.26 TPSA 121.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
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…`
ERY RCSB PDB	6VKT	Q5F725	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`
LMT RCSB PDB	2V50	P52002	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	6VEJ	Q9I6X4	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…`
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…`
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).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100053689 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691 ZINC	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
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…`
ZINC102190512 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)C…`
ZINC119632 ZINC	1.000	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC1501015302 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC2039285652 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC238809244 ZINC	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245 ZINC	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
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…`
ZINC252695223 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC58649715 ZINC	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001 ZINC	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968 ZINC	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724 ZINC	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923 ZINC	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC27416437 ZINC	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364 ZINC	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC239415175 ZINC	0.831	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC239415176 ZINC	0.831	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC239415177 ZINC	0.831	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC239415178 ZINC	0.831	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC100034925 ZINC	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC100056252 ZINC	0.811	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC100623036 ZINC	0.811	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100623039 ZINC	0.811	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC100623040 ZINC	0.811	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC118911909 ZINC	0.811	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC141152247 ZINC	0.811	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC49878458 ZINC	0.811	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC5820343 ZINC	0.811	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`

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 A0A0C7KHD5