KpATCC43816 Protein target profile

hypothetical protein

Accession: VK055_4348

Gene: AIK82891.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GWY0

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Length 273

Pocket druggability (P2Rank · AlphaFold DB model) 0.961

Direct ligand evidence 0 91 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 10 structural and 31 bioactivity records.

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 (%): 33.333 Lower values reduce human off-target concern.
Human E-value: 1.93e-08
Gut microbiome similarity: 3.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 57.588 Higher values support similarity to known essential genes.
DEG E-value: 6.72e-113 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 93.79 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) 0.961

Structure A0A0H3GWY0

Pocket Pocket 1

Druggability (FPocket) 0.751

Structure A0A0H3GWY0

Pocket Pocket 19

ColabFold model

P2Rank 0.924 · Pocket 1

FPocket 0.746 · Pocket 3

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 176 / 4744 genomes with a hit

Prevalence 3.7%

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.

MSVVISDAWRQRFGGTARLYGEKALQCFADAHVCVVGIGGVGSWAAEALARTGIGAITLIDMDDVCVTNTNRQIHALSGNVGLAKAEVMAERIRLINPECRVTVVDDFVTPENVAEYLGVGFSYVIDAIDSVRPKAALIAWCRRYKVPLVTTGGAGGQIDPTQIQVADLAKTIQDPLAAKLRERLKSQFGVVKNSKGKLGVDCVFSTEALVYPQADGSVCAMKSTAEGPKRMDCASGFGAATMVTATFGFVAVSHALKKMLAKAQRDAAASGK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0008641 Catalysis of the activation of small proteins, such as ubiquitin or ubiquitin-like proteins, through the formation of an ATP-dependent high-energy thiolester bond.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0061503 Catalysis of the ATP-dependent dehydration of t6A to form cyclic t6A.
GO:0061504 The chemical reactions and pathways resulting in the formation of cyclic threonylcarbamoyladenosine, a modified nucleoside found in some tRNA molecules.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
235	257	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	267	PANTHER	PTHR43267	TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE
7	267	InterPro	IPR045886	ThiF/MoeB/HesA family
1	271	Gene3D	G3DSA:3.40.50.720	-
18	263	Pfam	PF00899	ThiF family
18	263	InterPro	IPR000594	THIF-type NAD/FAD binding fold
238	257	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	237	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
20	257	CDD	cd00755	YgdL_like
10	261	SUPERFAMILY	SSF69572	Activating enzymes of the ubiquitin-like proteins
10	261	InterPro	IPR035985	Ubiquitin-activating enzyme
1	268	FunFam	G3DSA:3.40.50.720:FF:000096	tRNA cyclic N6-threonylcarbamoyladenosine(37) synthase TcdA
258	273	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

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

0.961

Likely same site as FPocket 19 4.9 Å 32 shared residues 97% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.035

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #19

0.751 Unusual size

Likely same site as P2Rank 1 4.9 Å 32 shared residues 97% of smaller site

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_A0A0H3GWY0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4348	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.

91 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 41 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 31 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

61T PDB via homolog 519.5 Da · LogP 1.75 · TPSA 152.1 Open detail RCSB PDB

6O2 PDB via homolog Detail RCSB PDB

8E7 PDB via homolog Detail RCSB PDB

8EA PDB via homolog Detail RCSB PDB

B39 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
61T RCSB PDB	5L6J	P22515	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@@H]4C[C…`
6O2 RCSB PDB	5L6H	P22515	446.4 Da LogP -0.61 TPSA 174.7	1 viol.	✓ Clean	`C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=…`
8E7 RCSB PDB	5UM6	O94609	217.4 Da LogP 3.65 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCS`
8EA RCSB PDB	5UM6	O94609	374.1 Da LogP 6.95 TPSA 12.0	1 viol.	✓ Clean	`CCCCCCCCCCNCCSSCc1ccc(cc1)Cl`
B39 RCSB PDB	5L6I	P22515	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@…`
FHJ RCSB PDB	6CWY	Q9UBT2	421.5 Da LogP 3.30 TPSA 73.9	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([…`
JZU RCSB PDB	6O82	O94609	345.3 Da LogP -3.18 TPSA 191.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
PG0 RCSB PDB	4II2	O94609	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
POP RCSB PDB	6DC6	P22314	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
VMX RCSB PDB	6O83	O94609	387.4 Da LogP -2.70 TPSA 191.5	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL5747752 ChEMBL	P22314	7.26 ~55.0 nM	523.6 Da LogP 1.37 TPSA 169.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(C(…`
CHEMBL5759269 ChEMBL	P22314	7.26 ~55.0 nM	419.5 Da LogP 0.14 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4)…`
CHEMBL5768102 ChEMBL	P22314	7.26 ~55.0 nM	470.5 Da LogP 0.69 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cnc5ccc…`
CHEMBL5780833 ChEMBL	P22314	7.26 ~55.0 nM	488.4 Da LogP 1.45 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(Cl)…`
CHEMBL5803994 ChEMBL	P22314	7.26 ~55.0 nM	488.4 Da LogP 0.55 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccnc(C(…`
CHEMBL5828810 ChEMBL	P22314	7.26 ~55.0 nM	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(SC(…`
CHEMBL5832385 ChEMBL	P22314	7.26 ~55.0 nM	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4S…`
CHEMBL5864078 ChEMBL	P22314	7.26 ~55.0 nM	420.5 Da LogP -0.47 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccn4)…`
CHEMBL5887314 ChEMBL	P22314	7.26 ~55.0 nM	489.6 Da LogP 0.81 TPSA 161.3	✓ Ro5	✓ Clean	`CC1(C)COc2c(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O…`
CHEMBL5918592 ChEMBL	P22314	7.26 ~55.0 nM	488.4 Da LogP 0.55 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(C(…`
CHEMBL5940945 ChEMBL	P22314	7.26 ~55.0 nM	509.6 Da LogP 1.73 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(Cc…`
CHEMBL5954380 ChEMBL	P22314	7.26 ~55.0 nM	493.5 Da LogP 1.22 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(C(F…`
CHEMBL5958476 ChEMBL	P22314	7.26 ~55.0 nM	511.6 Da LogP 1.93 TPSA 161.3	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4O…`
CHEMBL5971124 ChEMBL	P22314	7.26 ~55.0 nM	458.5 Da LogP 0.62 TPSA 167.9	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc5[nH…`
CHEMBL5997651 ChEMBL	P22314	7.26 ~55.0 nM	510.0 Da LogP 2.01 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc5ccc(…`
CHEMBL6003529 ChEMBL	P22314	7.26 ~55.0 nM	511.6 Da LogP 1.93 TPSA 161.3	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(Oc…`
CHEMBL6053122 ChEMBL	P22314	7.26 ~55.0 nM	538.4 Da LogP 2.60 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4c(Cl)cc…`
CHEMBL6065415 ChEMBL	P22314	7.26 ~55.0 nM	503.6 Da LogP 1.92 TPSA 152.1	1 viol.	✓ Clean	`CCc1ccc2sc(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O)…`
CHEMBL5177755 ChEMBL	P22314	7.18 ~66.1 nM	572.6 Da LogP 1.41 TPSA 187.7	2 viol.	✓ Clean	`COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C…`
CHEMBL5175806 ChEMBL	P22314	6.35 ~446.7 nM	506.5 Da LogP -0.64 TPSA 187.8	1 viol.	✓ Clean	`CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=…`
CHEMBL5743820 ChEMBL	P22314	6.26 ~549.5 nM	453.9 Da LogP 0.79 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5762899 ChEMBL	P22314	6.26 ~549.5 nM	483.9 Da LogP 0.80 TPSA 161.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3nc(Cl)cc(N[C@@H]4C[C@H](COS(N)(=O…`
CHEMBL5769060 ChEMBL	P22314	6.26 ~549.5 nM	554.0 Da LogP 2.40 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2c(Cl)cnc3cc(-c4ccc…`
CHEMBL5793677 ChEMBL	P22314	6.26 ~549.5 nM	433.5 Da LogP 0.45 TPSA 152.1	✓ Ro5	✓ Clean	`Cc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H…`
CHEMBL5799754 ChEMBL	P22314	6.26 ~549.5 nM	504.0 Da LogP 1.95 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5866556 ChEMBL	P22314	6.26 ~549.5 nM	532.8 Da LogP 1.55 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5929395 ChEMBL	P22314	6.26 ~549.5 nM	433.5 Da LogP 0.45 TPSA 152.1	✓ Ro5	✓ Clean	`Cc1cnc2cc(-c3ccccc3)nn2c1N[C@@H]1C[C@H](COS(N)(…`
CHEMBL5960054 ChEMBL	P22314	6.26 ~549.5 nM	588.4 Da LogP 3.06 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2c(Cl)cnc3c(Cl)c(-c…`
CHEMBL6054356 ChEMBL	P22314	6.26 ~549.5 nM	454.9 Da LogP 0.19 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL2017005 ChEMBL	Q8TBC4	—	462.5 Da LogP -0.24 TPSA 174.7	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc…`
CHEMBL2017007 ChEMBL	Q8TBC4	—	430.5 Da LogP -0.34 TPSA 174.7	1 viol.	✓ Clean	`CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)…`

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
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC169303181 ZINC	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@H]4CCc5cc…`
ZINC1736661 ZINC	1.000	217.4 Da LogP 3.65 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCS`
ZINC195500401 ZINC	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@@H]4CCc5c…`
ZINC255988279 ZINC	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@@H]4CCc5c…`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC58660702 ZINC	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5c…`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC72190143 ZINC	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@@H]4CCc5…`
ZINC84635086 ZINC	1.000	462.5 Da LogP -0.24 TPSA 174.7	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc…`
ZINC95616587 ZINC	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@H]4CCc5cc…`
ZINC135730119 ZINC	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC25995248 ZINC	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC36271892 ZINC	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC3780890 ZINC	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC504656674 ZINC	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC95079892 ZINC	0.742	364.4 Da LogP 2.84 TPSA 83.2	✓ Ro5	✓ Clean	`OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncn…`
ZINC100027350 ZINC	0.737	227.4 Da LogP 4.91 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCNCCCCCCC`
ZINC1724011 ZINC	0.737	213.4 Da LogP 4.52 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCNCCCCCCC`
ZINC575419714 ZINC	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC100050955 ZINC	0.700	327.6 Da LogP 4.48 TPSA 36.1	✓ Ro5	✓ Clean	`CCCCCCCCNCCNCCNCCCCCCCC`
ZINC100924963 ZINC	0.700	284.5 Da LogP 4.89 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCCCCCNCCNCCCCCCCC`
ZINC115163232 ZINC	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490 ZINC	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC35052519 ZINC	0.700	228.4 Da LogP 3.33 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCCCNCCNCCCCCC`
ZINC12501520 ZINC	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489 ZINC	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716 ZINC	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388 ZINC	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829 ZINC	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172 ZINC	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861 ZINC	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC575432150 ZINC	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`
ZINC1857524240 ZINC	0.652	207.3 Da LogP -0.75 TPSA 60.0	✓ Ro5	✓ Clean	`COCCNCCOCCOCCO`
ZINC4977317 ZINC	0.650	228.4 Da LogP 3.33 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCNCCCCCCNCCCC`
ZINC12405780 ZINC	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832 ZINC	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727 ZINC	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732 ZINC	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC39645969 ZINC	0.622	398.4 Da LogP 0.12 TPSA 151.6	✓ Ro5	✓ Clean	`Nc1nc(N[C@H]2CCc3ccccc32)c2ncn([C@@H]3O[C@H](CO…`
ZINC39645970 ZINC	0.622	398.4 Da LogP 0.12 TPSA 151.6	✓ Ro5	✓ Clean	`Nc1nc(N[C@@H]2CCc3ccccc32)c2ncn([C@@H]3O[C@H](C…`
ZINC100016239 ZINC	0.609	200.4 Da LogP 2.55 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCCCCNCCCNCC`
ZINC100967545 ZINC	0.609	256.5 Da LogP 4.24 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCN`

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 A0A0H3GWY0

Chemistry

ChEMBL CHEMBL5747752 ChEMBL CHEMBL5759269 ChEMBL CHEMBL5768102 ChEMBL CHEMBL5780833 ChEMBL CHEMBL5803994 ChEMBL CHEMBL5828810 ChEMBL CHEMBL5832385 ChEMBL CHEMBL5864078 ChEMBL CHEMBL5887314 ChEMBL CHEMBL5918592 ChEMBL CHEMBL5940945 ChEMBL CHEMBL5954380 ChEMBL CHEMBL5958476 ChEMBL CHEMBL5971124 ChEMBL CHEMBL5997651 ChEMBL CHEMBL6003529 ChEMBL CHEMBL6053122 ChEMBL CHEMBL6065415 ChEMBL CHEMBL5177755 ChEMBL CHEMBL5175806 ChEMBL CHEMBL5743820 ChEMBL CHEMBL5762899 ChEMBL CHEMBL5769060 ChEMBL CHEMBL5793677 ChEMBL CHEMBL5799754 ChEMBL CHEMBL5866556 ChEMBL CHEMBL5929395 ChEMBL CHEMBL5960054 ChEMBL CHEMBL6054356 ChEMBL CHEMBL2017005 ChEMBL CHEMBL2017007