KpATCC43816 Protein target profile

thiamine pyrophosphate enzyme, C-terminal TPP binding domain protein

Accession: VK055_4122

Gene: AIK82668.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H2Q6

Export view

Length 546

Pocket druggability (P2Rank · AlphaFold DB model) 0.87

Direct ligand evidence 0 102 total records

Functional annotation 0 EC 3 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 0.87, FPocket 0.92). Use the 3D pocket comparison to verify whether they identify the same site. Strong predicted binding pocket FPocket selected-pocket score 0.92. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.87. 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: Hit
Human identity (%): 32.099 Lower values reduce human off-target concern.
Human E-value: 2.36e-11
Gut microbiome similarity: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 26.825 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 96.1 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) 0.87

Structure A0A0H3H2Q6

Pocket Pocket 1

Druggability (FPocket) 0.918

Structure A0A0H3H2Q6

Pocket Pocket 14

ColabFold model

P2Rank 0.83 · Pocket 1

FPocket 0.763 · Pocket 2

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 32 / 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.

MSEMITVGDAIARTLEQYHVEAIYGVISIHNLPIADAVGQREKIRFVPARGEAGSVTMADAHGRFSGLGVALTSTGAGAGNAVGALVEAMNAGTPLLHLTGQVEKAWLDADTGFIHETRDQLTFLKASSKRAYRISNANQAVAILHKAIQEAQTPPCGPVSVEIPIDIQSAKIPLSLLTAPLKRAPAVEPEASLVDALWAQLKQAKQPLLWLGGGALESGEAVKTLADAGVTVISSTHGRGILADSHRASLRAFHNSPSVEALISQCDFTLVAGSRLRSNETRSWTLELPTPRVQIDIDPAAASRNYLMDNTLVADCRALLAALAARVQGRIWGDARWDSQLKEAVEAAEQGLRDQCGDYAKLNDAIAQALPDDGILVRDITVSGSLWGSRLFRAHGPLMNIHSLAGAIGMGLPMAVGTAIANPQRKVVGLVGDGGLSLNLGELATLAQEKANVTLLIMNDGGYGVMRGIQDKYFGGRQYYNELHTPDFTLLAQAMGLQAWSVDRAEDFQAVMTEALAMPGPSVVEVKMGQIGALRFAGPPQKTLY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
GO:0000287 Binding to a magnesium (Mg) ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
417	436	ProSitePatterns	PS00187	Thiamine pyrophosphate enzymes signature.
417	436	InterPro	IPR000399	TPP-binding enzyme, conserved site
3	184	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
3	184	InterPro	IPR029061	Thiamin diphosphate-binding fold
3	184	Gene3D	G3DSA:3.40.50.970	-
365	529	CDD	cd00568	TPP_enzymes
5	530	PANTHER	PTHR18968	THIAMINE PYROPHOSPHATE ENZYMES
5	530	InterPro	IPR045229	Thiamine pyrophosphate enzyme
386	527	Pfam	PF02775	Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
386	527	InterPro	IPR011766	Thiamine pyrophosphate enzyme, TPP-binding
188	363	Gene3D	G3DSA:3.40.50.1220	-
9	166	CDD	cd07035	TPP_PYR_POX_like
159	350	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
159	350	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
6	174	Pfam	PF02776	Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
6	174	InterPro	IPR012001	Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain
196	324	Pfam	PF00205	Thiamine pyrophosphate enzyme, central domain
196	324	InterPro	IPR012000	Thiamine pyrophosphate enzyme, central domain
364	535	Gene3D	G3DSA:3.40.50.970	-
363	531	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
363	531	InterPro	IPR029061	Thiamin diphosphate-binding fold

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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

0.87

Likely same site as FPocket 7 0.8 Å 32 shared residues 97% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.865

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.323

Likely same site as FPocket 14 1.6 Å 15 shared residues 94% of smaller site

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.077

Show in viewer

Surrounding area

Pocket 5 P2Rank #5

0.009

Likely same site as FPocket 7 7.7 Å 3 shared residues 75% of smaller site

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #14

0.918

Likely same site as P2Rank 3 1.6 Å 15 shared residues 94% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #15

0.416

Show in viewer

Surrounding area

Pocket 3 FPocket #7

0.208 Unusual size

Likely same site as P2Rank 1 0.8 Å 32 shared residues 97% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.83

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.654

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.482

Likely same site as FPocket 2 0.7 Å 17 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.118

Show in viewer

Surrounding area

Pocket 5 P2Rank #5

0.106

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #2

0.763

Likely same site as P2Rank 3 0.7 Å 17 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #26

0.563

Show in viewer

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_A0A0H3H2Q6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4122	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.

102 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 52 records from similar proteins

Structural ligands 14 0 loaded crystals

Measured bioactivity 38 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1IQ PDB via homolog 311.3 Da · LogP 2.22 · TPSA 91.7 Open detail RCSB PDB

1MM PDB via homolog Detail RCSB PDB

1MS PDB via homolog Detail RCSB PDB

1SM PDB via homolog Detail RCSB PDB

6QL 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
1IQ RCSB PDB	1Z8N	P17597	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C`
1MM RCSB PDB	1YHY	P17597	381.4 Da LogP 0.49 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
1MS RCSB PDB	3E9Y	P17597	337.3 Da LogP 1.20 TPSA 144.2	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]`
1SM RCSB PDB	1YI0	P17597	364.4 Da LogP 1.39 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C`
6QL RCSB PDB	5K3S	P17597	430.4 Da LogP 2.58 TPSA 144.2	1 viol.	✓ Clean	`COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC…`
6R4 RCSB PDB	5K6T	P17597	398.4 Da LogP 0.10 TPSA 138.6	✓ Ro5	✓ Clean	`CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
6R5 RCSB PDB	5K6R	P17597	390.4 Da LogP -0.31 TPSA 138.6	1 viol.	✓ Clean	`Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N…`
F50 RCSB PDB	5WJ1	P17597	76.1 Da LogP 0.02 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)OO`
FAB RCSB PDB	3E9Y	P17597	855.6 Da LogP -2.87 TPSA 373.8	3 viol.	Alert	`Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([…`
P22 RCSB PDB	1YBH	P17597	206.0 Da LogP 0.23 TPSA 113.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)OP(=O)(O)O`
PXD RCSB PDB	5WJ1	P17597	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(…`
TDM RCSB PDB	3E9Y	P17597	468.4 Da LogP 2.51 TPSA 188.6	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O…`
TP9 RCSB PDB	5K2O	P17597	412.3 Da LogP -0.03 TPSA 182.8	1 viol.	✓ Clean	`Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](…`
TZD RCSB PDB	5K6T	P17597	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`

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
CHEMBL2269035 ChEMBL	C0L093	8.11 ~7.8 nM	372.4 Da LogP 2.23 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1`
CIE ChEMBL	P17597	8.10 ~7.9 nM	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC`
CHEMBL2269037 ChEMBL	C0L093	8.06 ~8.7 nM	433.3 Da LogP 2.85 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1`
CHEMBL2269036 ChEMBL	C0L093	8.03 ~9.3 nM	388.8 Da LogP 2.74 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
CHEMBL2289307 ChEMBL	P17597	8.01 ~9.8 nM	322.3 Da LogP 2.71 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289344 ChEMBL	P17597	7.82 ~15.1 nM	355.1 Da LogP 2.75 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289326 ChEMBL	P17597	7.68 ~20.9 nM	338.4 Da LogP 3.07 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289316 ChEMBL	P17597	7.67 ~21.4 nM	310.3 Da LogP 2.48 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1`
CHEMBL2289345 ChEMBL	P17597	7.66 ~21.9 nM	402.1 Da LogP 2.59 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1`
CHEMBL2289301 ChEMBL	P17597	7.65 ~22.4 nM	320.3 Da LogP 2.38 TPSA 100.0	✓ Ro5	✓ Clean	`CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL401913 ChEMBL	J7HAW4	7.64 ~22.9 nM	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
CHEMBL2289343 ChEMBL	P17597	7.62 ~24.0 nM	310.7 Da LogP 2.64 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289319 ChEMBL	P17597	7.53 ~29.5 nM	306.3 Da LogP 2.65 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1`
1CS ChEMBL	A7XBP7	7.52 ~30.2 nM	357.8 Da LogP 1.35 TPSA 123.2	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl`
6QK ChEMBL	P17597	7.49 ~32.4 nM	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC`
CHEMBL2269024 ChEMBL	C0L093	7.49 ~32.4 nM	354.4 Da LogP 2.09 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1`
CHEMBL2269030 ChEMBL	C0L093	7.43 ~37.2 nM	374.8 Da LogP 2.44 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1ccn2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
CHEMBL2289317 ChEMBL	P17597	7.42 ~38.0 nM	371.2 Da LogP 3.11 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289300 ChEMBL	P17597	7.36 ~43.7 nM	306.3 Da LogP 1.99 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289314 ChEMBL	P17597	7.36 ~43.7 nM	342.8 Da LogP 2.01 TPSA 104.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc([S+]([O-])c2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289342 ChEMBL	P17597	7.30 ~50.1 nM	294.2 Da LogP 2.12 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1`
CHEMBL2289305 ChEMBL	P17597	7.19 ~64.6 nM	342.3 Da LogP 2.59 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1`
CHEMBL2289321 ChEMBL	P17597	7.14 ~72.4 nM	334.4 Da LogP 2.55 TPSA 98.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1`
CHEMBL2289322 ChEMBL	P17597	7.05 ~89.1 nM	322.3 Da LogP 2.35 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289318 ChEMBL	P17597	6.99 ~102.3 nM	418.2 Da LogP 2.95 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1`
CHEMBL2289349 ChEMBL	P17597	6.96 ~109.6 nM	344.2 Da LogP 3.00 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289346 ChEMBL	P17597	6.89 ~128.8 nM	290.3 Da LogP 2.29 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1`
CHEMBL2289315 ChEMBL	P17597	6.74 ~182.0 nM	308.7 Da LogP 2.44 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289323 ChEMBL	P17597	6.70 ~199.5 nM	336.4 Da LogP 2.74 TPSA 90.8	✓ Ro5	✓ Clean	`CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289060 ChEMBL	P17597	6.69 ~204.2 nM	337.3 Da LogP 2.25 TPSA 124.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1`
CHEMBL2289059 ChEMBL	P17597	6.67 ~213.8 nM	352.4 Da LogP 3.46 TPSA 81.5	✓ Ro5	✓ Clean	`CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289310 ChEMBL	P17597	6.64 ~229.1 nM	321.2 Da LogP 1.89 TPSA 133.9	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1`
1TB ChEMBL	P17597	6.60 ~251.2 nM	395.4 Da LogP 0.51 TPSA 140.7	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
2SM ChEMBL	P17597	6.58 ~263.0 nM	350.4 Da LogP 1.08 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
CHEMBL2289347 ChEMBL	P17597	6.57 ~269.2 nM	304.3 Da LogP 2.55 TPSA 90.8	✓ Ro5	✓ Clean	`CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289324 ChEMBL	P17597	6.14 ~724.4 nM	350.4 Da LogP 3.13 TPSA 90.8	✓ Ro5	✓ Clean	`CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289320 ChEMBL	P17597	6.02 ~955.0 nM	360.3 Da LogP 3.36 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289306 ChEMBL	P17597	—	291.3 Da LogP 1.57 TPSA 116.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(N)c2C(=O)O)n1`

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
ZINC13540298 ZINC	1.000	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O…`
ZINC13827750 ZINC	1.000	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)…`
ZINC1854808 ZINC	1.000	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC2526778 ZINC	1.000	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1`
ZINC3851892 ZINC	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC3851894 ZINC	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC103194086 ZINC	0.845	433.4 Da LogP 1.97 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)…`
ZINC4098944 ZINC	0.811	430.4 Da LogP 2.58 TPSA 144.2	1 viol.	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O…`
ZINC5463312 ZINC	0.800	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
ZINC186159 ZINC	0.792	337.4 Da LogP 1.01 TPSA 123.2	✓ Ro5	✓ Clean	`COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC38334558 ZINC	0.770	421.3 Da LogP 2.10 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)n…`
ZINC103209083 ZINC	0.761	336.3 Da LogP 0.99 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC3176576 ZINC	0.744	320.4 Da LogP 1.91 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC680262 ZINC	0.712	372.2 Da LogP 2.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2n1`
ZINC300799 ZINC	0.711	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC85793 ZINC	0.686	317.4 Da LogP 1.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3C)nc2n1`
ZINC38362799 ZINC	0.684	390.4 Da LogP -0.10 TPSA 142.1	✓ Ro5	✓ Clean	`COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\O)n1nc(OC)n(C)c…`
ZINC34433796 ZINC	0.675	220.1 Da LogP 2.41 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1C(=O)O`
ZINC2152 ZINC	0.667	280.4 Da LogP 0.48 TPSA 94.0	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1`
ZINC85801 ZINC	0.660	337.8 Da LogP 2.20 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3Cl)nc2n1`
ZINC13544772 ZINC	0.652	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OP(=O)(O)O`
ZINC3593496 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC38272350 ZINC	0.649	231.0 Da LogP 2.16 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(Br)c1C(=O)O`
ZINC103195583 ZINC	0.645	404.2 Da LogP 2.25 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12`
ZINC9646247 ZINC	0.636	318.3 Da LogP 2.54 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(C(=O)Nc3cccc4cccnc34)nc2n1`
ZINC3848736 ZINC	0.633	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC14686440 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC3639593 ZINC	0.625	365.4 Da LogP 0.79 TPSA 140.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1`
ZINC8659804 ZINC	0.625	348.3 Da LogP 1.45 TPSA 132.4	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])nc2…`
ZINC4747578 ZINC	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC4747579 ZINC	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC3848734 ZINC	0.608	336.4 Da LogP 1.61 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC8215517 ZINC	0.600	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC221542346 ZINC	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542395 ZINC	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC221542457 ZINC	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542513 ZINC	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC754111 ZINC	0.592	425.5 Da LogP 3.16 TPSA 104.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccccc…`
ZINC706005 ZINC	0.589	366.8 Da LogP 2.21 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)c(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)c(Cl)n1`
ZINC81537 ZINC	0.589	321.3 Da LogP 1.68 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc(F)c3)nc2n1`
ZINC970383 ZINC	0.589	372.2 Da LogP 2.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)nc2n1`
ZINC6069851 ZINC	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC6069852 ZINC	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC481639 ZINC	0.582	325.3 Da LogP 1.51 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1`
ZINC154232 ZINC	0.578	277.2 Da LogP 1.38 TPSA 103.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccnc2C(=O)O)n1`

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 A0A0H3H2Q6

Chemistry

ChEMBL CHEMBL2269035 ChEMBL CIE ChEMBL CHEMBL2269037 ChEMBL CHEMBL2269036 ChEMBL CHEMBL2289307 ChEMBL CHEMBL2289344 ChEMBL CHEMBL2289326 ChEMBL CHEMBL2289316 ChEMBL CHEMBL2289345 ChEMBL CHEMBL2289301 ChEMBL CHEMBL401913 ChEMBL CHEMBL2289343 ChEMBL CHEMBL2289319 ChEMBL 1CS ChEMBL 6QK ChEMBL CHEMBL2269024 ChEMBL CHEMBL2269030 ChEMBL CHEMBL2289317 ChEMBL CHEMBL2289300 ChEMBL CHEMBL2289314 ChEMBL CHEMBL2289342 ChEMBL CHEMBL2289305 ChEMBL CHEMBL2289321 ChEMBL CHEMBL2289322 ChEMBL CHEMBL2289318 ChEMBL CHEMBL2289349 ChEMBL CHEMBL2289346 ChEMBL CHEMBL2289315 ChEMBL CHEMBL2289323 ChEMBL CHEMBL2289060 ChEMBL CHEMBL2289059 ChEMBL CHEMBL2289310 ChEMBL 1TB ChEMBL 2SM ChEMBL CHEMBL2289347 ChEMBL CHEMBL2289324 ChEMBL CHEMBL2289320 ChEMBL CHEMBL2289306