KpATCC43816 Protein target profile

putative O-METHYLTRANSFERASE

Accession: VK055_1025

Gene: AIK79648.1 3D evidence: Experimental + ColabFold model Metabolism Not in network UniProt A6T8J6

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Length 219

Pocket druggability (P2Rank · Experimental) 0.256

Direct ligand evidence 0 63 total records

Functional annotation 0 EC 1 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

Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.44. This supports review but is not experimental validation. Structure available Experimental + 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 (%): 36.538 Lower values reduce human off-target concern.
Human E-value: 5.7e-11
Gut microbiome similarity: 1.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 98.47 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

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) 0.256

Structure 3TFW

Pocket Pocket 1

Druggability (FPocket) 0.44

Structure 3TFW

Pocket Pocket 2

ColabFold model

P2Rank 0.421 · Pocket 1

FPocket 0.824 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 56 / 4744 genomes with a hit

Prevalence 1.2%

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.

MQQQWSAVDNYLIKALIPGDPVLDRVLENNHRAGLPAHDVAANQGQFLALLVRLTQAKRILEIGTLGGYSTIWMARELPADGQLLTLEADAHHAQVARENLQLAGVDQRVTLREGPALQSLEALGECPAFDLIFIDADKPNNPHYLRWALRYSRPGTLIIGDNVVRDGEVVNPQSADERVQGVRQFIEMMGAEPRLTATALQTVGTKGWDGFTLAWVNA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0008171 Catalysis of the transfer of a methyl group to the oxygen atom of an acceptor molecule.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
1	219	Gene3D	G3DSA:3.40.50.150	Vaccinia Virus protein VP39
1	219	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
23	205	Pfam	PF01596	O-methyltransferase
23	205	InterPro	IPR002935	Class I-like SAM-dependent O-methyltransferase
1	218	ProSiteProfiles	PS51682	SAM-dependent O-methyltransferase class I-type profile.
1	218	InterPro	IPR002935	Class I-like SAM-dependent O-methyltransferase
59	160	CDD	cd02440	AdoMet_MTases
22	214	PANTHER	PTHR10509	O-METHYLTRANSFERASE-RELATED
3	215	SUPERFAMILY	SSF53335	S-adenosyl-L-methionine-dependent methyltransferases
3	215	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily

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

0.256

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Surrounding area

Pocket 2 P2Rank #2

0.127

Likely same site as FPocket 2 0.8 Å 8 shared residues 89% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.109

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Surrounding area

Pocket 4 P2Rank #4

0.052

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Surrounding area

Pocket 5 P2Rank #5

0.046

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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 #2

0.44

Likely same site as P2Rank 2 0.8 Å 8 shared residues 89% of smaller site

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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

0.421

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Surrounding area

Pocket 2 P2Rank #2

0.127

Likely same site as FPocket 1 2.4 Å 10 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.083

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Surrounding area

Pocket 4 P2Rank #4

0.043

Likely same site as FPocket 1 5.9 Å 6 shared residues 75% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.035

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Surrounding area

All structural evidence 1 experimental · 1 predicted

Structural evidence

1 + 1

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
PDB 3TFW	X-ray	—	A	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_1025	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.

63 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 13 records from similar proteins

Structural ligands 11 0 loaded crystals

Measured bioactivity 2 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

2F6 PDB via homolog 162.2 Da · LogP 1.12 · TPSA 46.5 Open detail RCSB PDB

4FE PDB via homolog Detail RCSB PDB

BU3 PDB via homolog Detail RCSB PDB

EAO PDB via homolog Detail RCSB PDB

FBN 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
2F6 RCSB PDB	4P58	O88587	162.2 Da LogP 1.12 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1c(cn(n1)C)c2cc[nH]n2`
4FE RCSB PDB	3CBG	Q55813	194.2 Da LogP 1.50 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(cc1O)\C=C\C(=O)O`
BU3 RCSB PDB	5LHM	Q50859	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
EAO RCSB PDB	6LFE	P22734-2	265.2 Da LogP 1.57 TPSA 117.7	✓ Ro5	Alert	`CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)C`
FBN RCSB PDB	3A7D	P22734-2	528.4 Da LogP -1.43 TPSA 262.7	3 viol.	Alert	`c1c(cc(c(c1C(=O)NCc2cn(nn2)C[C@@H]3[C@H]([C@H](…`
FER RCSB PDB	3CBG	Q55813	194.2 Da LogP 1.50 TPSA 66.8	✓ Ro5	✓ Clean	`COc1cc(ccc1O)\C=C\C(=O)O`
FGQ RCSB PDB	6GY1	P22734-2	317.3 Da LogP 3.22 TPSA 67.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)c2cc(c(c3c2cccn3)O)F`
FRE RCSB PDB	1SUI	Q40313	959.7 Da LogP -0.20 TPSA 413.3	3 viol.	Alert	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…`
KOM RCSB PDB	2ZVJ	P22734-2	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	Alert	`c1ccc(cc1)C2=CC(=O)Oc3c2ccc(c3O)O`
LDP RCSB PDB	5LOG	Q50859	153.2 Da LogP 0.60 TPSA 66.5	✓ Ro5	Alert	`c1cc(c(cc1CCN)O)O`
SPF RCSB PDB	1SUS	Q40313	971.7 Da LogP -0.15 TPSA 402.3	3 viol.	✓ Clean	`CC1([C@H](C1(C(=O)NCCC(=O)NCCSC(=O)\C=C\c2cc(c(…`

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
CHEMBL1089318 ChEMBL	O88587	8.82 ~1.5 nM	413.2 Da LogP 3.28 TPSA 149.5	✓ Ro5	Alert	`Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O…`
CHEMBL166486 ChEMBL	O88587	—	231.2 Da LogP 1.44 TPSA 131.2	✓ Ro5	Alert	`N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1`

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
ZINC1857643833 ZINC	1.000	317.3 Da LogP 3.22 TPSA 67.3	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2cc(F)c(O)c3ncccc23)cc1`
ZINC34602275 ZINC	1.000	413.2 Da LogP 3.28 TPSA 149.5	✓ Ro5	Alert	`Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O…`
ZINC406883 ZINC	1.000	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	Alert	`O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1`
ZINC504786956 ZINC	0.793	427.2 Da LogP 3.58 TPSA 138.5	✓ Ro5	✓ Clean	`COc1cc(-c2nc(-c3c(C)c(Cl)c(C)[n+]([O-])c3Cl)no2…`
ZINC13511212 ZINC	0.769	342.3 Da LogP 3.38 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O`
ZINC116202 ZINC	0.758	208.2 Da LogP 1.80 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1OC`
ZINC1857775664 ZINC	0.758	208.2 Da LogP 1.80 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(C=CC(=O)O)cc1OC`
ZINC6007189 ZINC	0.758	208.2 Da LogP 1.80 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)O)cc1OC`
ZINC12358996 ZINC	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C\c1ccc(O)c(OC)c1`
ZINC1621053 ZINC	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(O)c(OC)c1`
ZINC17255287 ZINC	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC1857743026 ZINC	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1903846672 ZINC	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)C=Cc1ccc(O)c(OC)c1`
ZINC2040753044 ZINC	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)C=Cc1ccc(OC)c(O)c1`
ZINC31261437 ZINC	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC31430036 ZINC	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C\c1ccc(OC)c(O)c1`
ZINC6018515 ZINC	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(OC)c(O)c1`
ZINC899824 ZINC	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC42239 ZINC	0.737	252.3 Da LogP 3.47 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12`
ZINC100067274 ZINC	0.730	368.4 Da LogP 3.85 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc…`
ZINC104896565 ZINC	0.730	368.4 Da LogP 3.85 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc…`
ZINC828809065 ZINC	0.718	268.3 Da LogP 2.66 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)c2ccc(O)c(CO)c2o1`
ZINC67317204 ZINC	0.711	315.4 Da LogP 2.79 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2cc(O)c3cccnc3c2O)cc1`
ZINC3921797 ZINC	0.711	254.3 Da LogP 3.30 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2)cc1O`
ZINC3921800 ZINC	0.711	254.3 Da LogP 3.30 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2ccccc2)ccc1O`
ZINC95648 ZINC	0.711	288.3 Da LogP 4.32 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)c2ccc3c(O)cccc3c2o1`
ZINC185070 ZINC	0.710	272.3 Da LogP 3.29 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC2040417310 ZINC	0.703	208.2 Da LogP 1.89 TPSA 66.8	✓ Ro5	✓ Clean	`CCOc1cc(C=CC(=O)O)ccc1O`
ZINC2168918 ZINC	0.703	208.2 Da LogP 1.89 TPSA 66.8	✓ Ro5	✓ Clean	`CCOc1cc(/C=C/C(=O)O)ccc1O`
ZINC33956762 ZINC	0.703	234.3 Da LogP 3.03 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)C(C)(C)C)ccc1O`
ZINC114053603 ZINC	0.702	397.2 Da LogP 4.04 TPSA 135.4	✓ Ro5	Alert	`Cc1nc(Cl)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3…`
ZINC120440 ZINC	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1Br`
ZINC1911787246 ZINC	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(C=CC(=O)O)cc1Br`
ZINC2053515671 ZINC	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(C=CC(=O)O)cc1Cl`
ZINC479915 ZINC	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1Cl`
ZINC5908418 ZINC	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)O)cc1Cl`
ZINC6007078 ZINC	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)O)cc1Br`
ZINC84193145 ZINC	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)O)ccc1Cl`
ZINC88326938 ZINC	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)O)ccc1Br`
ZINC2053571206 ZINC	0.686	210.2 Da LogP 1.20 TPSA 87.0	✓ Ro5	Alert	`COc1cc(C=CC(=O)O)cc(O)c1O`
ZINC895821 ZINC	0.686	210.2 Da LogP 1.20 TPSA 87.0	✓ Ro5	Alert	`COc1cc(/C=C/C(=O)O)cc(O)c1O`
ZINC2356428976 ZINC	0.684	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)ccc1O`
ZINC34581303 ZINC	0.684	234.3 Da LogP 1.96 TPSA 63.6	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(C)=O)ccc1O`
ZINC5543044 ZINC	0.684	354.4 Da LogP 3.07 TPSA 104.1	✓ Ro5	Alert	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O`
ZINC386241 ZINC	0.683	280.3 Da LogP 3.37 TPSA 67.5	✓ Ro5	✓ Clean	`CC(=O)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12`
ZINC486047 ZINC	0.683	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	Alert	`COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1`
ZINC153654 ZINC	0.676	224.2 Da LogP 1.51 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)O)cc(OC)c1O`
ZINC1903870248 ZINC	0.676	224.2 Da LogP 1.51 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)O)cc(OC)c1O`
ZINC6004394 ZINC	0.676	224.2 Da LogP 1.51 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)O)cc(OC)c1O`
ZINC156089 ZINC	0.676	236.2 Da LogP 1.72 TPSA 72.8	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)O)ccc1OC(C)=O`

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.