KpATCC43816 Protein target profile

arylamine N-acetyltransferase

Accession: VK055_0599

Gene: AIK79222.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 7 reactions UniProt A0A060VHR0

Export view

Length 281

Pocket druggability (P2Rank · AlphaFold DB model) 0.89

Metabolic reactions 7

Chokepoint No

Direct ligand evidence 0 62 total records

Functional annotation 1 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

No isoenzyme backup detected Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.89. 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 (%): 25.965 Lower values reduce human off-target concern.
Human E-value: 3.39e-16
Gut microbiome similarity: 1.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 73.665 Higher values support similarity to known essential genes.
DEG E-value: 2.63e-156 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 95.84 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) 0.89

Structure A0A060VHR0

Pocket Pocket 1

Druggability (FPocket) 0.87

Structure A0A060VHR0

Pocket Pocket 11

ColabFold model

P2Rank 0.902 · Pocket 1

FPocket 0.961 · Pocket 3

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 53 / 4744 genomes with a hit

Prevalence 1.1%

Metabolic context

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

Explore metabolic network

Relative network centrality 0.0% more central than 0.0% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MSPFLRAYFSRLSWTGEPDVSIDTLRELHLQHNSAIPFENLDVLLPREIHLDDGALEEKLIAARRGGYCFEQNGLLERALREIGFNVRSLLSRVVLANPPQMPPRTHRLLLVEVAGERWIADVGFGGQTLTAPIKLLADIPQQTPHGSYRLVHEGDEWTLQFNHHEHWQSMYHFDLGRQYASDYVMGNFWSAHWPQSHFRHHLLMCRHLPDGGKMTLTNFHFTHWENNHVVEKIDFADVSALYEGLQTRFGLGVDDPKHGFSEAALAAVMAAFDTHPEAGK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.3.1.118

Gene Ontology (GO)

GO:0016407 Catalysis of the transfer of an acetyl group to an acceptor molecule.
GO:0004060 Catalysis of the reaction: acetyl-CoA + an arylamine = CoA + an N-acetylarylamine.
GO:0046990 Catalysis of the reaction: acetyl-CoA + an N-hydroxyarylamine = CoA + an N-acetoxyarylamine.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	84	Gene3D	G3DSA:6.10.140.1930	-
69	91	PRINTS	PR01543	Arylamine N-acetyltransferase signature
69	91	InterPro	IPR001447	Arylamine N-acetyltransferase
101	126	PRINTS	PR01543	Arylamine N-acetyltransferase signature
101	126	InterPro	IPR001447	Arylamine N-acetyltransferase
21	44	PRINTS	PR01543	Arylamine N-acetyltransferase signature
21	44	InterPro	IPR001447	Arylamine N-acetyltransferase
45	68	PRINTS	PR01543	Arylamine N-acetyltransferase signature
45	68	InterPro	IPR001447	Arylamine N-acetyltransferase
5	256	PANTHER	PTHR11786	N-HYDROXYARYLAMINE O-ACETYLTRANSFERASE
5	256	InterPro	IPR001447	Arylamine N-acetyltransferase
85	198	Gene3D	G3DSA:2.40.128.150	Cysteine proteinases
3	269	SUPERFAMILY	SSF54001	Cysteine proteinases
3	269	InterPro	IPR038765	Papain-like cysteine peptidase superfamily
199	281	Gene3D	G3DSA:3.30.1120.150	-
22	255	Pfam	PF00797	N-acetyltransferase
22	255	InterPro	IPR001447	Arylamine N-acetyltransferase

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

0.89

Likely same site as FPocket 11 2.4 Å 19 shared residues 90% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.321

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.055

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.006

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #11

0.87 Unusual size

Likely same site as P2Rank 1 2.4 Å 19 shared residues 90% 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

0.902

Likely same site as FPocket 3 1.0 Å 26 shared residues 93% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.292

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.064

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.039

Show in viewer

Surrounding area

Pocket 5 P2Rank #5

0.003

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_A0A060VHR0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0599	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.

62 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 12 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 7 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ACM PDB via homolog 59.1 Da · LogP -0.51 · TPSA 43.1 Open detail RCSB PDB

AZI PDB via homolog Detail RCSB PDB

HLZ PDB via homolog Detail RCSB PDB

KH2 PDB via homolog Detail RCSB PDB

P18 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
ACM RCSB PDB	2IJA	P18440	59.1 Da LogP -0.51 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)N`
AZI RCSB PDB	4C5P	B2HIZ6	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
HLZ RCSB PDB	3LTW	B2HIZ6	160.2 Da LogP 0.92 TPSA 63.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cnnc2NN`
KH2 RCSB PDB	4DMO	Q81AS3	221.3 Da LogP 0.55 TPSA 57.2	✓ Ro5	✓ Clean	`C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]`
P18 RCSB PDB	4B55	B2HIZ6	150.2 Da LogP 1.25 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)CCO`

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
CHEMBL3262086 ChEMBL	P18440	6.92 ~120.2 nM	419.5 Da LogP 2.95 TPSA 118.4	✓ Ro5	Alert	`Nc1cccc2c1C(=O)C(NS(=O)(=O)c1ccccc1)=C(Nc1ccccc…`
CHEMBL458614 ChEMBL	P18440	6.86 ~138.0 nM	489.1 Da LogP 3.09 TPSA 49.3	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C\c1cc(I)c(O)c(I)c1`
CHEMBL511164 ChEMBL	P50295	6.52 ~302.0 nM	312.4 Da LogP 3.43 TPSA 46.3	✓ Ro5	Alert	`NN1C(=O)/C(=C/c2ccccc2-c2ccccc2)SC1=S`
CHEMBL3262085 ChEMBL	P18440	6.27 ~537.0 nM	447.5 Da LogP 3.57 TPSA 118.4	✓ Ro5	Alert	`Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)…`
CHEMBL457919 ChEMBL	P18440	6.22 ~602.6 nM	237.3 Da LogP 1.88 TPSA 49.3	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C\c1cccc(O)c1`
CHEMBL3262049 ChEMBL	P18440	6.05 ~891.3 nM	483.3 Da LogP 4.13 TPSA 92.3	✓ Ro5	Alert	`O=C1C(Nc2ccc(Br)cc2)=C(NS(=O)(=O)c2ccccc2)C(=O)…`
CHEMBL458955 ChEMBL	P50295	6.00 ~1.0 µM	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`

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
ZINC1199578 ZINC	1.000	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC13548772 ZINC	1.000	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC16383337 ZINC	1.000	489.1 Da LogP 3.09 TPSA 49.3	✓ Ro5	Alert	`O=C1NC(=S)S/C1=C/c1cc(I)c(O)c(I)c1`
ZINC2978066 ZINC	0.850	401.5 Da LogP 3.98 TPSA 48.0	✓ Ro5	Alert	`COc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1`
ZINC33430444 ZINC	0.829	415.5 Da LogP 4.37 TPSA 48.0	✓ Ro5	Alert	`COc1ccc(OCCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1`
ZINC4755396 ZINC	0.829	415.5 Da LogP 4.37 TPSA 48.0	✓ Ro5	Alert	`COc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1`
ZINC1194214 ZINC	0.805	393.2 Da LogP 2.49 TPSA 58.6	✓ Ro5	Alert	`COc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1O`
ZINC16195047 ZINC	0.805	393.2 Da LogP 2.49 TPSA 58.6	✓ Ro5	Alert	`COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1O`
ZINC6638255 ZINC	0.794	392.6 Da LogP 3.35 TPSA 40.6	✓ Ro5	Alert	`CN1C(=O)/C(=C\c2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)SC…`
ZINC161099 ZINC	0.762	238.3 Da LogP 3.53 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)c1ccccc1`
ZINC13786244 ZINC	0.756	411.5 Da LogP 4.15 TPSA 55.8	✓ Ro5	Alert	`COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N(C)C3=O)c…`
ZINC994429 ZINC	0.750	407.3 Da LogP 2.88 TPSA 58.6	✓ Ro5	Alert	`CCOc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1O`
ZINC15011493 ZINC	0.744	295.4 Da LogP 2.53 TPSA 38.8	✓ Ro5	Alert	`COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1`
ZINC2931348 ZINC	0.744	295.4 Da LogP 2.53 TPSA 38.8	✓ Ro5	Alert	`COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(OC)c1`
ZINC12341774 ZINC	0.737	249.3 Da LogP 2.36 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1`
ZINC13140379 ZINC	0.737	265.4 Da LogP 2.50 TPSA 49.3	✓ Ro5	Alert	`Cc1cc(/C=C2/SC(=S)NC2=O)cc(C)c1O`
ZINC1579723 ZINC	0.737	265.4 Da LogP 2.50 TPSA 49.3	✓ Ro5	Alert	`Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O`
ZINC1154466 ZINC	0.732	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S`
ZINC33286143 ZINC	0.732	279.4 Da LogP 2.92 TPSA 29.5	✓ Ro5	Alert	`CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC5863305 ZINC	0.732	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S`
ZINC975156 ZINC	0.732	279.4 Da LogP 2.92 TPSA 29.5	✓ Ro5	Alert	`CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC1083143 ZINC	0.725	266.3 Da LogP 1.77 TPSA 55.6	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(N)C2=O)cc1`
ZINC13680667 ZINC	0.725	266.3 Da LogP 1.77 TPSA 55.6	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1`
ZINC3998460 ZINC	0.718	404.4 Da LogP 3.37 TPSA 92.3	✓ Ro5	Alert	`O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2cc…`
ZINC1176105 ZINC	0.714	293.4 Da LogP 2.44 TPSA 46.6	✓ Ro5	Alert	`CC(=O)Oc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC16928030 ZINC	0.714	288.3 Da LogP 3.01 TPSA 75.6	✓ Ro5	✓ Clean	`c1ccc2c(NNc3nncc4ccccc34)nncc2c1`
ZINC22058201 ZINC	0.714	273.3 Da LogP 3.32 TPSA 63.6	✓ Ro5	✓ Clean	`c1ccc2c(Nc3nncc4ccccc34)nncc2c1`
ZINC225391748 ZINC	0.714	291.4 Da LogP 3.08 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC4015002 ZINC	0.714	265.4 Da LogP 2.53 TPSA 29.5	✓ Ro5	Alert	`COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1`
ZINC41077628 ZINC	0.714	329.4 Da LogP 1.86 TPSA 63.7	✓ Ro5	Alert	`CN1C(=O)/C(=C/c2ccc(OS(C)(=O)=O)cc2)SC1=S`
ZINC4919433 ZINC	0.714	301.3 Da LogP 3.12 TPSA 29.5	✓ Ro5	Alert	`CN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)SC1=S`
ZINC12341792 ZINC	0.711	249.4 Da LogP 2.83 TPSA 20.3	✓ Ro5	Alert	`Cc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC12341793 ZINC	0.711	249.4 Da LogP 2.83 TPSA 20.3	✓ Ro5	Alert	`Cc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC5046005 ZINC	0.711	263.3 Da LogP 2.33 TPSA 37.4	✓ Ro5	Alert	`CN1C(=O)/C(=C\c2ccc(C=O)cc2)SC1=S`
ZINC966595 ZINC	0.711	263.3 Da LogP 2.33 TPSA 37.4	✓ Ro5	Alert	`CN1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S`
ZINC1083145 ZINC	0.707	270.8 Da LogP 2.41 TPSA 46.3	✓ Ro5	Alert	`NN1C(=O)/C(=C\c2ccccc2Cl)SC1=S`
ZINC1083146 ZINC	0.707	270.8 Da LogP 2.41 TPSA 46.3	✓ Ro5	Alert	`NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S`
ZINC1236474 ZINC	0.707	357.5 Da LogP 4.11 TPSA 38.8	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc1`
ZINC12625250 ZINC	0.707	357.5 Da LogP 4.11 TPSA 38.8	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1`
ZINC18063985 ZINC	0.707	307.4 Da LogP 3.69 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)cc1`
ZINC5371316 ZINC	0.707	307.4 Da LogP 3.69 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1`
ZINC13940825 ZINC	0.702	401.5 Da LogP 3.98 TPSA 48.0	✓ Ro5	Alert	`COc1cccc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)c1`
ZINC4603395 ZINC	0.702	401.5 Da LogP 3.98 TPSA 48.0	✓ Ro5	Alert	`COc1cccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)c1`
ZINC16115900 ZINC	0.698	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC16692938 ZINC	0.698	295.4 Da LogP 1.89 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1`
ZINC1903969 ZINC	0.698	291.4 Da LogP 3.08 TPSA 29.5	✓ Ro5	Alert	`C=CCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1`
ZINC2361529 ZINC	0.698	295.4 Da LogP 1.89 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(CCO)C2=O)cc1`
ZINC2677956 ZINC	0.698	293.4 Da LogP 3.31 TPSA 29.5	✓ Ro5	Alert	`CCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1`
ZINC2820085 ZINC	0.698	309.4 Da LogP 2.54 TPSA 38.8	✓ Ro5	Alert	`COCCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S`
ZINC6008159 ZINC	0.698	309.4 Da LogP 2.54 TPSA 38.8	✓ Ro5	Alert	`COCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S`

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.

arylamine N-acetyltransferase

Promising target candidate with multiple supporting evidence streams.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Metabolic context

Sequence

Functional annotations

Subcellular localization

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry

Pathways