KpATCC43816 Protein target profile

H+ symporter family protein

Accession: VK055_3552

Gene: AIK82108.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H4D8

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Length 451

Pocket druggability (P2Rank · AlphaFold DB model) 0.882

Direct ligand evidence 0 70 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: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.88, FPocket 0.73). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.73. 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: Hit
Human identity (%): 31.677 Lower values reduce human off-target concern.
Human E-value: 4.05e-06
Gut microbiome similarity: 0.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 56.383 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 90.01 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) 0.882

Structure A0A0H3H4D8

Pocket Pocket 1

Druggability (FPocket) 0.727

Structure A0A0H3H4D8

Pocket Pocket 22

ColabFold model

P2Rank 0.891 · Pocket 1

FPocket 0.58 · Pocket 16

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 38 / 4744 genomes with a hit

Prevalence 0.8%

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.

MTKTTIDIQAFINEHPFTRYQWMILALCFITVAMDGFDTAIIGFIASDLVQEWGVEKSALGPVMSAALVGLAVGALTAGPLADRIGRKKVLIMSIVVFGGFSLLTAFATSLNQLTLLRFLTGLGLGAAMPNAATLMSEYAPERRRALLVNLMFVGFPMGSSLGGFLSAWMIPHYGWQSVLVLGGVMPLLLAVALIFLLPESVRYLVVKQHPAQRIAAILRRIAPLPKAVEFVLREAGQVKEKSAIGVIFSPRYAVGTVMLCLTYFMGLLIFYLLTSWLPLLIRETGASMSQASIITALFPLGGGIGVLILGALMDKINPNKVVAVGWLLTGVFVCLVGFSTSSLALMGVMVFIAGSIMNGAQSSMPALAAGFYPTQGRATGVAWMLGIGRFGGILGAFSGTFLMQAQLSFETIFTLLAIPAFLSAIALLIKYRVSKSVPATTDEARSLQKA

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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

55 records

Show feature table

Start	End	DB	Term	Name
325	347	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	282	Pfam	PF07690	Major Facilitator Superfamily
29	282	InterPro	IPR011701	Major facilitator superfamily
78	94	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
78	94	InterPro	IPR005829	Sugar transporter, conserved site
25	435	CDD	cd17365	MFS_PcaK_like
120	145	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
120	145	InterPro	IPR005829	Sugar transporter, conserved site
199	252	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
252	440	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
252	440	InterPro	IPR036259	MFS transporter superfamily
79	89	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
352	374	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	115	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
90	110	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
116	135	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
147	170	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	321	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
408	430	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
345	361	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	224	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
14	224	InterPro	IPR036259	MFS transporter superfamily
381	403	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	45	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
176	198	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	293	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
9	441	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
136	146	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
179	198	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	19	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
60	82	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	58	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
89	111	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
171	175	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	403	NCBIfam	TIGR00895	aromatic acid/H+ symport family MFS transporter
7	403	InterPro	IPR004746	Major facilitator superfamily, aromatic acid:H+ symporter family
116	135	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
24	436	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
24	436	InterPro	IPR020846	Major facilitator superfamily domain
291	313	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
253	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
407	411	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
382	406	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	436	SUPERFAMILY	SSF103473	MFS general substrate transporter
12	436	InterPro	IPR036259	MFS transporter superfamily
294	313	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
412	430	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
20	47	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
147	169	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
59	78	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
340	344	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
322	339	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
431	451	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
362	381	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
254	276	TMHMM	TMhelix	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

0.882

Likely same site as FPocket 30 0.7 Å 21 shared residues 95% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.287

Likely same site as FPocket 22 2.0 Å 9 shared residues 82% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.171

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Surrounding area

Pocket 4 P2Rank #4

0.141

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Surrounding area

Pocket 5 P2Rank #5

0.056

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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 #22

0.727

Likely same site as P2Rank 2 2.0 Å 9 shared residues 82% of smaller site

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Surrounding area

Pocket 2 FPocket #30

0.68 Unusual size

Likely same site as P2Rank 1 0.7 Å 21 shared residues 95% of smaller site

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Surrounding area

Pocket 3 FPocket #23

0.247

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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

0.891

Likely same site as FPocket 35 3.0 Å 18 shared residues 82% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.224

Likely same site as FPocket 16 0.8 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.089

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Surrounding area

Pocket 4 P2Rank #4

0.081

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Surrounding area

Pocket 5 P2Rank #5

0.065

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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 #16

0.58

Likely same site as P2Rank 2 0.8 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 2 FPocket #35

0.454 Unusual size

Likely same site as P2Rank 1 3.0 Å 18 shared residues 82% of smaller site

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Surrounding area

Pocket 3 FPocket #33

0.288

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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_A0A0H3H4D8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3552	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.

70 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 20 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 19 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

J0M PDB via homolog 196.2 Da · LogP -3.49 · TPSA 138.5 Open detail RCSB PDB

CHEMBL339858 ChEMBL via homolog · pchembl 6.96 (~109.6 nM) Detail ChEMBL

CHEMBL2074851 ChEMBL via homolog · pchembl 6.89 (~128.8 nM) Detail ChEMBL

CHEMBL2074704 ChEMBL via homolog · pchembl 6.75 (~177.8 nM) Detail ChEMBL

CHEMBL790 ChEMBL via homolog · pchembl 6.68 (~208.9 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
J0M RCSB PDB	6E9O	J7QAK3	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)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
CHEMBL339858 ChEMBL	Q63089	6.96 ~109.6 nM	355.5 Da LogP 5.99 TPSA 7.1	1 viol.	✓ Clean	`CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…`
CHEMBL2074851 ChEMBL	Q63089	6.89 ~128.8 nM	391.9 Da LogP 1.36 TPSA 19.5	✓ Ro5	Alert	`CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…`
CHEMBL2074704 ChEMBL	Q63089	6.75 ~177.8 nM	298.6 Da LogP 6.56 TPSA 0.0	1 viol.	✓ Clean	`CCCCC[N+](CCCCC)(CCCCC)CCCCC`
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…`
QI9 ChEMBL	O08966	6.55 ~281.8 nM	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…`
CHEMBL1197556 ChEMBL	Q63089	6.44 ~363.1 nM	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
CHEMBL2075007 ChEMBL	O35956	6.40 ~398.1 nM	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O`
CHEMBL571 ChEMBL	O35956	6.30 ~501.2 nM	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
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`
CHEMBL30 ChEMBL	O08966	6.23 ~588.8 nM	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
CHEMBL311617 ChEMBL	Q63089	6.10 ~794.3 nM	170.2 Da LogP 2.18 TPSA 3.9	✓ Ro5	✓ Clean	`C[n+]1ccc(-c2ccccc2)cc1`
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`
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…`
ZINC1319234 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(…`
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`
ZINC1842530 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2c…`
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`
ZINC2020519 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC2272 ZINC	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC2539636 ZINC	1.000	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](CSCc1ccccc1)NC(C)=O`
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(…`
ZINC3831403 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(…`
ZINC3831404 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O…`
ZINC3831405 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc…`
ZINC402416 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc…`
ZINC403582 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC4289113 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC4521307 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC5141311 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC5560 ZINC	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC6484901 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC688 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC896228 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2cc…`
ZINC896484 ZINC	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
ZINC9212424 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC968238 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2cc…`
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`
ZINC11592819 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC11592820 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…`
ZINC11592821 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…`
ZINC1531006 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O…`
ZINC1531007 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…`
ZINC33991088 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]…`
ZINC34049524 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…`
ZINC34370883 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…`
ZINC4403706 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403707 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403708 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4403709 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521295 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4521296 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521297 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…`
ZINC4521298 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…`
ZINC5830322 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)…`
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…`
ZINC32142420 ZINC	0.818	268.3 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)c2cccc([C@@H](C)C(=O)O)c2)cc1`
ZINC32142422 ZINC	0.818	268.3 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)c2cccc([C@H](C)C(=O)O)c2)cc1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

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

Sequence

UniProt A0A0H3H4D8

Chemistry

ChEMBL CHEMBL339858 ChEMBL CHEMBL2074851 ChEMBL CHEMBL2074704 ChEMBL CHEMBL790 ChEMBL QI9 ChEMBL CHEMBL1197556 ChEMBL CHEMBL2075007 ChEMBL CHEMBL571 ChEMBL CLU ChEMBL CHEMBL30 ChEMBL CHEMBL311617 ChEMBL CHEMBL4062501 ChEMBL 7BA ChEMBL CHEMBL1206 ChEMBL CHEMBL21640 ChEMBL CHEMBL2425619 ChEMBL CHEMBL461101 ChEMBL CHEMBL9324 ChEMBL THA