KpATCC43816 Protein target profile

H+ symporter family protein

Accession: VK055_5063

Gene: AIK83589.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GQK7

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Length 439

Pocket druggability (P2Rank · AlphaFold DB model) 0.823

Direct ligand evidence 0 61 total records

Functional annotation 0 EC 4 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

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.82. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 1.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 35.431 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 85.22 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) 0.823

Structure A0A0H3GQK7

Pocket Pocket 1

Druggability (FPocket) 0.411

Structure A0A0H3GQK7

Pocket Pocket 19

ColabFold model

P2Rank 0.97 · Pocket 1

FPocket 0.945 · Pocket 5

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 52 / 4744 genomes with a hit

Prevalence 1.1%

Metabolic context

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

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

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MDSTISVQPGEAPDSLHRARRAAWGSFAGAVVDWYDFLLYGITAALVFNREFFPQIGPAMGTLAAFATFGVGFLFRPLGGIIFGHFGDRLGRKRMLMMTVWMMGIATACIGLLPSFNQIGWWAPVLLVFLRAVQGFAVGGEWGGAALLSVENAPQGKKAFYSSGVQVGYGVGLLLSTGLVSLISSLTSDQQFLSWGWRLPFLFSVVLVLIALWIRNGMAESQEFEAQQSLDNAPQMKKRLPVVEALLRHPGAFLLIIALRLCELLTMYIVTAFALNYSTQNLGLPRELFLNIGLLVGGLSCLTIPCFAWLADRFGRRRIYITGALIGTLSGFPFFMALESQSVFWILFFALMLANIAHDMVVCVQQPMFTELFGASYRYSGAGVGYQVASVVGGGFTPFIAAALVTFSGGSWHSVALYLTAGCLLSALTALLMKKHPVD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
96	118	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
84	94	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
195	214	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
128	150	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	239	FunFam	G3DSA:1.20.1250.20:FF:000001	Dicarboxylate MFS transporter
29	426	NCBIfam	TIGR00883	metabolite/H+ symporter
29	426	InterPro	IPR004736	MFS transporter, metabolite:H symporter
21	237	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
21	237	InterPro	IPR036259	MFS transporter superfamily
410	432	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
133	158	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
133	158	InterPro	IPR005829	Sugar transporter, conserved site
250	438	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
250	438	InterPro	IPR036259	MFS transporter superfamily
49	59	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
27	48	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
384	406	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
339	343	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
318	337	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
114	118	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
277	287	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
311	318	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
28	417	Pfam	PF00083	Sugar (and other) transporter
28	417	InterPro	IPR005828	Major facilitator, sugar transporter-like
139	158	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
289	311	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
215	251	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
434	439	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
22	438	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
22	438	InterPro	IPR020846	Major facilitator superfamily domain
252	276	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	437	SUPERFAMILY	SSF103473	MFS general substrate transporter
18	437	InterPro	IPR036259	MFS transporter superfamily
119	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
159	183	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
20	432	CDD	cd17369	MFS_ShiA_like
410	414	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
195	214	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	310	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
184	194	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
25	47	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
319	338	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	274	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
384	409	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
95	113	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
344	364	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	435	PANTHER	PTHR43045	SHIKIMATE TRANSPORTER
365	383	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
62	84	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	26	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
60	83	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
342	364	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
163	185	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
415	433	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

0.823

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Surrounding area

Pocket 2 P2Rank #2

0.552

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Surrounding area

Pocket 3 P2Rank #3

0.317

Likely same site as FPocket 19 1.6 Å 12 shared residues 86% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.083

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Surrounding area

Pocket 5 P2Rank #5

0.015

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #19

0.411 Unusual size

Likely same site as P2Rank 3 1.6 Å 12 shared residues 86% of smaller site

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Surrounding area

Pocket 2 FPocket #20

0.246 Unusual size

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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

0.97

Likely same site as FPocket 15 4.7 Å 16 shared residues 84% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.298

Likely same site as FPocket 5 3.1 Å 12 shared residues 92% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.087

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Surrounding area

Pocket 4 P2Rank #4

0.066

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Surrounding area

Pocket 5 P2Rank #5

0.017

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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 #5

0.945 Unusual size

Likely same site as P2Rank 2 3.1 Å 12 shared residues 92% of smaller site

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Surrounding area

Pocket 2 FPocket #15

0.712

Likely same site as P2Rank 1 4.7 Å 16 shared residues 84% of smaller site

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Surrounding area

Pocket 3 FPocket #28

0.493 Unusual size

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Surrounding area

Pocket 4 FPocket #27

0.27

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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_A0A0H3GQK7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_5063	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.

61 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 11 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 11 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CHEMBL790 ChEMBL via homolog pchembl 6.68 (~208.9 nM) 505.5 Da · LogP 4.18 · TPSA 167.6 Open detail ChEMBL

CLU ChEMBL via homolog · pchembl 6.26 (~549.5 nM) Detail ChEMBL

CHEMBL4062501 ChEMBL via homolog · pchembl 6.05 (~891.3 nM) Detail ChEMBL

CHEMBL1197556 ChEMBL via homolog · pchembl 6.01 (~977.2 nM) Detail ChEMBL

7BA ChEMBL via homolog Detail ChEMBL

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

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

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

No PDB ligands found through similar proteins.

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL790 ChEMBL	O15245	6.68 ~208.9 nM	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
CLU ChEMBL	O15245	6.26 ~549.5 nM	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
CHEMBL4062501 ChEMBL	O15245	6.05 ~891.3 nM	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
CHEMBL1197556 ChEMBL	O15245	6.01 ~977.2 nM	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
7BA ChEMBL	O15245	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
CHEMBL1206 ChEMBL	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
CHEMBL21640 ChEMBL	O15245	—	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC2NCCc3ccccc32)cc1`
CHEMBL2425619 ChEMBL	O15245	—	218.1 Da LogP -1.11 TPSA 0.0	✓ Ro5	✓ Clean	`C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]`
CHEMBL461101 ChEMBL	O15245	—	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
CHEMBL9324 ChEMBL	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
THA ChEMBL	O15245	—	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)N`

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
ZINC100015243 ZINC	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC11679756 ZINC	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
ZINC13452167 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1611146 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1857626299 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC19624717 ZINC	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCc3ccccc32)cc1`
ZINC19624722 ZINC	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCc3ccccc32)cc1`
ZINC299848778 ZINC	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…`
ZINC896484 ZINC	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
ZINC1660914 ZINC	0.966	226.3 Da LogP 3.48 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCCC2`
ZINC4978441 ZINC	0.966	212.3 Da LogP 3.09 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCC2`
ZINC113749253 ZINC	0.841	456.5 Da LogP 4.65 TPSA 103.6	✓ Ro5	Alert	`COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C…`
ZINC23397187 ZINC	0.771	224.3 Da LogP 2.51 TPSA 24.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN[C@@H]2Cc1ccncc1`
ZINC23397190 ZINC	0.771	224.3 Da LogP 2.51 TPSA 24.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN[C@H]2Cc1ccncc1`
ZINC13340290 ZINC	0.750	258.3 Da LogP 2.98 TPSA 69.9	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(O)cc(O)c2)cc1O`
ZINC1903869813 ZINC	0.750	258.3 Da LogP 2.98 TPSA 69.9	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(O)cc(O)c2)cc1O`
ZINC26981407 ZINC	0.750	258.3 Da LogP 2.98 TPSA 69.9	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O`
ZINC20250 ZINC	0.735	284.4 Da LogP 4.24 TPSA 6.5	✓ Ro5	Alert	`C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C`
ZINC56647 ZINC	0.735	284.4 Da LogP 4.24 TPSA 6.5	✓ Ro5	Alert	`C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C`
ZINC95868091 ZINC	0.724	322.2 Da LogP 3.98 TPSA 83.8	✓ Ro5	✓ Clean	`N=C(NC(=N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1`
ZINC66088590 ZINC	0.722	346.4 Da LogP 3.61 TPSA 66.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2OC)cc1O`
ZINC66252292 ZINC	0.722	346.4 Da LogP 3.61 TPSA 66.4	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2OC)cc1O`
ZINC11597230 ZINC	0.714	237.3 Da LogP 3.51 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@H]2NCCc3ccccc32)cc1`
ZINC11597234 ZINC	0.714	237.3 Da LogP 3.51 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@@H]2NCCc3ccccc32)cc1`
ZINC95092808 ZINC	0.710	466.5 Da LogP 4.05 TPSA 131.8	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC1591410 ZINC	0.706	286.3 Da LogP 3.59 TPSA 47.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(OC)c(O)c2)cc(OC)c1`
ZINC4847334 ZINC	0.706	286.3 Da LogP 3.59 TPSA 47.9	✓ Ro5	✓ Clean	`COc1cc(/C=C\c2ccc(OC)c(O)c2)cc(OC)c1`
ZINC1612318 ZINC	0.697	286.3 Da LogP 3.59 TPSA 47.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1OC`
ZINC4289570 ZINC	0.697	217.7 Da LogP 3.77 TPSA 12.9	✓ Ro5	✓ Clean	`Clc1c2c(nc3ccccc13)CCCC2`
ZINC5890470 ZINC	0.697	286.3 Da LogP 3.59 TPSA 47.9	✓ Ro5	✓ Clean	`COc1cc(/C=C\c2ccc(O)cc2)cc(OC)c1OC`
ZINC4497814 ZINC	0.696	421.5 Da LogP 4.30 TPSA 61.5	✓ Ro5	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CCCS(=O)(=O)O)C=Cc2c…`
ZINC38148874 ZINC	0.676	315.4 Da LogP 3.47 TPSA 62.9	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1N`
ZINC71002825 ZINC	0.676	231.7 Da LogP 4.16 TPSA 12.9	✓ Ro5	✓ Clean	`Clc1c2c(nc3ccccc13)CCCCC2`
ZINC7280 ZINC	0.676	315.4 Da LogP 3.47 TPSA 62.9	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N`
ZINC70209491 ZINC	0.676	251.4 Da LogP 3.90 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CCC[C@H]2NCCc3ccccc32)cc1`
ZINC70209492 ZINC	0.676	251.4 Da LogP 3.90 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CCC[C@@H]2NCCc3ccccc32)cc1`
ZINC2297578208 ZINC	0.667	344.4 Da LogP 3.32 TPSA 74.2	✓ Ro5	✓ Clean	`COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC6582608 ZINC	0.667	344.4 Da LogP 3.32 TPSA 74.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC66340346 ZINC	0.667	262.1 Da LogP 3.88 TPSA 12.9	✓ Ro5	✓ Clean	`Brc1c2c(nc3ccccc13)CCCC2`
ZINC70534662 ZINC	0.659	253.3 Da LogP 3.12 TPSA 21.3	✓ Ro5	✓ Clean	`COc1cccc(C[C@H]2NCCc3ccccc32)c1`
ZINC70534663 ZINC	0.659	253.3 Da LogP 3.12 TPSA 21.3	✓ Ro5	✓ Clean	`COc1cccc(C[C@@H]2NCCc3ccccc32)c1`
ZINC4724964 ZINC	0.658	255.3 Da LogP 2.53 TPSA 52.5	✓ Ro5	Alert	`Oc1cc2c(cc1O)[C@@H](Cc1ccccc1)NCC2`
ZINC4724966 ZINC	0.658	255.3 Da LogP 2.53 TPSA 52.5	✓ Ro5	Alert	`Oc1cc2c(cc1O)[C@H](Cc1ccccc1)NCC2`
ZINC26577097 ZINC	0.655	360.4 Da LogP 3.91 TPSA 55.4	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC`
ZINC71618894 ZINC	0.655	360.4 Da LogP 3.91 TPSA 55.4	✓ Ro5	✓ Clean	`COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC`
ZINC34613739 ZINC	0.647	229.1 Da LogP 2.77 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/Br)cc1O`
ZINC4110377 ZINC	0.647	203.7 Da LogP 3.38 TPSA 12.9	✓ Ro5	✓ Clean	`Clc1c2c(nc3ccccc13)CCC2`
ZINC2034186 ZINC	0.639	232.7 Da LogP 3.35 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccc(Cl)cc13)CCCC2`
ZINC5689 ZINC	0.639	232.7 Da LogP 3.35 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3cc(Cl)ccc13)CCCC2`
ZINC1762539 ZINC	0.636	230.4 Da LogP 2.74 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC[N+](CC)(CC)CC`

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 A0A0H3GQK7

Chemistry

ChEMBL CHEMBL790 ChEMBL CLU ChEMBL CHEMBL4062501 ChEMBL CHEMBL1197556 ChEMBL 7BA ChEMBL CHEMBL1206 ChEMBL CHEMBL21640 ChEMBL CHEMBL2425619 ChEMBL CHEMBL461101 ChEMBL CHEMBL9324 ChEMBL THA