KpATCC43816 Protein target profile

urea transporter

Accession: VK055_4189

Gene: yut AIK82734.1 3D evidence: ColabFold model Metabolism Not in network

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Length 298

Pocket druggability (P2Rank · ColabFold model) 0.947

Direct ligand evidence 0 106 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 0.95, FPocket 0.77). Use the 3D pocket comparison to verify whether they identify the same site. Strong predicted binding pocket FPocket selected-pocket score 0.77. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. Structure available 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 (%): 42.5 Lower values reduce human off-target concern.
Human E-value: 2.9e-08
Gut microbiome similarity: 0.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 25.692 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 92.45 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

ColabFold / curated 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) 0.947

Structure CB_VK055_4189

Pocket Pocket 1

Druggability (FPocket) 0.77

Structure CB_VK055_4189

Pocket Pocket 9

ColabFold model

P2Rank 0.947 · Pocket 1

FPocket 0.77 · Pocket 9

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 18 / 4744 genomes with a hit

Prevalence 0.4%

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.

MFQNNPLTGLIFFIAIFIAAYGEGNPAAAYGCVLGTVVATFTGMFVNDRTSWLAGLYGYNGCLVGVALPTFLSVTPQLWGCIITGSIVSVIATVSIADILKTWKVAALTAPFVLTTWVVLLASYAFSGLDASGLSVPELPHPLVSAPAGGLFNGHIFATVLHGVSEVYLFSSVAAGGLFVVGLAVASRWAAIFAIGGSLLAVLTASLLGANTTGTDSGLYAFSAVLTAIALGSSFNKPSWRVLGYTFIGVIFTVFVQGAMNTLLAPVGIPTLTMPFVLASWLFLVPNKDIMPSHRQGH

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0071918 The process in which urea, the water-soluble compound H2N-CO-NH2, is transported from one side of a membrane to the other by means of some agent such as a transporter or pore.
GO:0015204 Enables the transfer of urea from one side of a membrane to the other. Urea is the water soluble compound H2N-CO-NH2.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

42 records

Show feature table

Start	End	DB	Term	Name
23	27	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
212	216	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	290	PANTHER	PTHR10464	UREA TRANSPORTER
1	290	InterPro	IPR004937	Urea transporter
160	182	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	298	PIRSF	PIRSF016502	Urea_transporter
1	298	InterPro	IPR004937	Urea transporter
107	126	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
217	235	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	46	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
192	211	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
127	166	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	22	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
47	52	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
266	285	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	285	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
261	265	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
101	106	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
218	235	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
53	71	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	22	SignalP_EUK	SignalP-TM	SignalP-TM
242	259	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	287	Pfam	PF03253	Urea transporter
1	287	InterPro	IPR004937	Urea transporter
7	22	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	74	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
72	76	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
105	127	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
242	260	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
186	191	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
286	298	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	285	NCBIfam	TIGR03441	urea transporter
1	285	InterPro	IPR017807	Urea transporter, bacteria
167	185	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
78	100	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
236	241	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	296	Gene3D	G3DSA:1.10.3430.10	Ammonium transporter AmtB like domains
1	296	InterPro	IPR029020	Ammonium/urea transporter
26	45	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
189	208	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	6	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

0.947

Likely same site as FPocket 4 2.6 Å 24 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.388

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Surrounding area

Pocket 3 P2Rank #3

0.161

Likely same site as FPocket 9 2.0 Å 10 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.027

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Surrounding area

Pocket 5 P2Rank #5

0.026

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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 #9

0.77

Likely same site as P2Rank 3 2.0 Å 10 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #4

0.756 Unusual size

Likely same site as P2Rank 1 2.6 Å 24 shared residues 92% of smaller site

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Surrounding area

All structural evidence 0 experimental · 1 predicted

Structural evidence

0 + 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
ColabFold VK055_4189	ColabFold	—	—	full sequence	—	Viewing

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.

106 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 56 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 55 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

MMU PDB via homolog 88.1 Da · LogP -0.45 · TPSA 41.1 Open detail RCSB PDB

CHEMBL1394231 ChEMBL via homolog · pchembl 7.96 (~11.0 nM) Detail ChEMBL

CHEMBL2165788 ChEMBL via homolog · pchembl 7.85 (~14.1 nM) Detail ChEMBL

CHEMBL1590659 ChEMBL via homolog · pchembl 7.50 (~31.6 nM) Detail ChEMBL

CHEMBL2391344 ChEMBL via homolog · pchembl 7.42 (~38.0 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
MMU RCSB PDB	3K3G	Q72CX3	88.1 Da LogP -0.45 TPSA 41.1	✓ Ro5	✓ Clean	`CNC(=O)NC`

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
CHEMBL1394231 ChEMBL	Q8VHL0	7.96 ~11.0 nM	455.6 Da LogP 4.41 TPSA 89.2	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)…`
CHEMBL2165788 ChEMBL	Q8VHL0	7.85 ~14.1 nM	491.6 Da LogP 4.96 TPSA 89.2	✓ Ro5	✓ Clean	`CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2s…`
CHEMBL1590659 ChEMBL	Q8VHL0	7.50 ~31.6 nM	506.4 Da LogP 4.61 TPSA 89.2	1 viol.	✓ Clean	`O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1cccs1)c1scc…`
CHEMBL2391344 ChEMBL	Q8VHL0	7.42 ~38.0 nM	505.6 Da LogP 5.27 TPSA 89.2	2 viol.	✓ Clean	`Cc1csc(CNc2nc3c(S(=O)(=O)c4ccc(C(C)(F)F)cc4)nnn…`
CHEMBL2391345 ChEMBL	Q8VHL0	7.37 ~42.7 nM	491.6 Da LogP 4.96 TPSA 89.2	✓ Ro5	✓ Clean	`CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccsc2)c2s…`
CHEMBL2165784 ChEMBL	Q8VHL0	6.98 ~104.7 nM	457.6 Da LogP 3.85 TPSA 98.5	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)…`
CHEMBL1372659 ChEMBL	Q8VHL0	6.82 ~151.4 nM	469.6 Da LogP 4.97 TPSA 89.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc…`
CHEMBL4852814 ChEMBL	Q62668	6.82 ~151.4 nM	524.0 Da LogP 5.49 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)…`
CHEMBL4589155 ChEMBL	P97689	6.80 ~158.5 nM	276.3 Da LogP 2.96 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(F)cc3cc2c1N`
CHEMBL5087071 ChEMBL	Q8VHL0	6.80 ~158.5 nM	384.4 Da LogP 3.54 TPSA 105.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)…`
CHEMBL2165785 ChEMBL	Q8VHL0	6.71 ~195.0 nM	433.6 Da LogP 3.91 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1cccs1)c1nnn2c1nc(NCc1cccs1)c1sccc12`
CHEMBL4854119 ChEMBL	Q62668	6.70 ~199.5 nM	538.0 Da LogP 5.88 TPSA 107.7	2 viol.	✓ Clean	`CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3…`
CHEMBL5289033 ChEMBL	P97689	6.70 ~199.5 nM	471.6 Da LogP 4.53 TPSA 76.0	✓ Ro5	✓ Clean	`CCN(Cc1ccccc1)C(c1cc2c(C)cc(C)cc2[nH]c1=O)c1nnc…`
CHEMBL1173569 ChEMBL	Q8VHL0	6.67 ~213.8 nM	431.5 Da LogP 3.18 TPSA 98.5	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC)c2sccc23)cc1`
CHEMBL4531895 ChEMBL	P97689	6.66 ~218.8 nM	258.3 Da LogP 2.82 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccccc3cc2c1N`
CHEMBL4545692 ChEMBL	P97689	6.66 ~218.8 nM	288.3 Da LogP 2.83 TPSA 74.4	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(OC)cc3cc2c1N`
CHEMBL4520519 ChEMBL	P97689	6.64 ~229.1 nM	272.3 Da LogP 3.13 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
CHEMBL5074722 ChEMBL	Q8VHL0	6.62 ~239.9 nM	387.4 Da LogP 3.24 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O…`
CHEMBL4456921 ChEMBL	P97689	6.57 ~269.2 nM	337.2 Da LogP 3.58 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(Br)cc3cc2c1N`
CHEMBL5269927 ChEMBL	P97689	6.55 ~281.8 nM	451.5 Da LogP 1.92 TPSA 111.2	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(O)c3)n2Cc2ccccc2)…`
CHEMBL4866473 ChEMBL	Q62668	6.52 ~302.0 nM	524.0 Da LogP 5.66 TPSA 107.7	2 viol.	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C…`
CHEMBL4877679 ChEMBL	Q62668	6.52 ~302.0 nM	560.0 Da LogP 5.76 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)…`
CHEMBL2391346 ChEMBL	Q8VHL0	6.45 ~354.8 nM	475.5 Da LogP 4.49 TPSA 102.4	✓ Ro5	✓ Clean	`CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2s…`
CHEMBL4849241 ChEMBL	Q62668	6.40 ~398.1 nM	503.6 Da LogP 5.14 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)n…`
CHEMBL4863558 ChEMBL	Q62668	6.40 ~398.1 nM	517.6 Da LogP 5.53 TPSA 107.7	2 viol.	✓ Clean	`CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)…`
CHEMBL4863725 ChEMBL	Q62668	6.40 ~398.1 nM	552.1 Da LogP 6.10 TPSA 107.7	2 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)…`
CHEMBL2165786 ChEMBL	Q8VHL0	6.33 ~467.7 nM	445.5 Da LogP 3.98 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(F)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc…`
CHEMBL4578827 ChEMBL	P97689	6.33 ~467.7 nM	294.3 Da LogP 2.15 TPSA 91.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C`
CHEMBL5077469 ChEMBL	Q8VHL0	6.32 ~478.6 nM	286.3 Da LogP 2.69 TPSA 88.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)=O)o2)cc1`
CHEMBL4848036 ChEMBL	Q62668	6.30 ~501.2 nM	510.0 Da LogP 5.10 TPSA 107.7	2 viol.	✓ Clean	`CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)n…`
CHEMBL4849781 ChEMBL	Q62668	6.30 ~501.2 nM	503.6 Da LogP 5.31 TPSA 107.7	2 viol.	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C(…`
CHEMBL4874714 ChEMBL	Q62668	6.30 ~501.2 nM	487.6 Da LogP 5.44 TPSA 98.5	1 viol.	✓ Clean	`CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc…`
CHEMBL5069410 ChEMBL	P97689	6.28 ~524.8 nM	421.8 Da LogP 3.89 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc([N+](…`
CHEMBL2165781 ChEMBL	Q8VHL0	6.27 ~537.0 nM	495.5 Da LogP 4.86 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(C(F)(F)F)cc1)c1nnn2c1nc(NCc1cccs1…`
CHEMBL4436971 ChEMBL	P97689	6.27 ~537.0 nM	237.3 Da LogP 1.56 TPSA 91.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc(C)c(N)cc2c1N`
CHEMBL4864461 ChEMBL	Q62668	6.22 ~602.6 nM	487.6 Da LogP 5.61 TPSA 98.5	1 viol.	✓ Clean	`Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Oc3nc4ccccc4n4c(C(C)…`
CHEMBL5081628 ChEMBL	P97689	6.22 ~602.6 nM	299.2 Da LogP 2.28 TPSA 118.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc2ccc(=O)[nH]c2c1)c1ccc([N+](=O)[O-])o1`
CHEMBL4535163 ChEMBL	P97689	6.21 ~616.6 nM	286.4 Da LogP 3.44 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3c(C)cc(C)cc3cc2c1N`
CHEMBL5084723 ChEMBL	P97689	6.19 ~645.7 nM	405.4 Da LogP 3.38 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc([N+]…`
CHEMBL5083627 ChEMBL	P97689	6.18 ~660.7 nM	405.4 Da LogP 3.38 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)c1ccc([N+]…`
CHEMBL4852450 ChEMBL	Q62668	6.16 ~691.8 nM	489.6 Da LogP 4.75 TPSA 107.7	✓ Ro5	✓ Clean	`CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)nc…`
CHEMBL5091945 ChEMBL	Q8VHL0	6.16 ~691.8 nM	421.8 Da LogP 3.89 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc([N+…`
CHEMBL5279934 ChEMBL	Q8VHL0	6.16 ~691.8 nM	419.5 Da LogP 4.76 TPSA 81.2	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(C)(=O)=O)c3)c3ccccc…`
CHEMBL4526551 ChEMBL	P97689	6.15 ~707.9 nM	250.3 Da LogP 2.54 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1cc2c(N)c(C(=O)OC)sc2nc1C`
CHEMBL4877290 ChEMBL	Q62668	6.12 ~758.6 nM	473.6 Da LogP 5.05 TPSA 98.5	1 viol.	✓ Clean	`CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3…`
CHEMBL4454312 ChEMBL	P97689	6.10 ~794.3 nM	256.3 Da LogP 3.54 TPSA 56.0	✓ Ro5	✓ Clean	`CC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
CHEMBL4848692 ChEMBL	Q62668	6.10 ~794.3 nM	501.6 Da LogP 5.83 TPSA 98.5	2 viol.	✓ Clean	`CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)n…`
CHEMBL4877908 ChEMBL	Q62668	6.10 ~794.3 nM	481.9 Da LogP 4.53 TPSA 107.7	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3cnn…`
CHEMBL5085556 ChEMBL	P97689	6.09 ~812.8 nM	466.3 Da LogP 4.00 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1)c1ccc([N+…`
CHEMBL5082942 ChEMBL	Q8VHL0	6.08 ~831.8 nM	339.3 Da LogP 2.20 TPSA 131.6	✓ Ro5	✓ Clean	`CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c…`
CHEMBL5085745 ChEMBL	P97689	6.06 ~871.0 nM	455.4 Da LogP 4.26 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc…`
CHEMBL4554940 ChEMBL	P97689	6.04 ~912.0 nM	264.3 Da LogP 2.18 TPSA 82.3	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N`
CHEMBL3740772 ChEMBL	Q8VHL0	6.00 ~1.0 µM	294.3 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(C)=O)ccc1-2`
CHEMBL4875031 ChEMBL	Q62668	6.00 ~1.0 µM	396.5 Da LogP 2.34 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1`
CHEMBL5075260 ChEMBL	Q8VHL0	6.00 ~1.0 µM	421.8 Da LogP 3.89 TPSA 131.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc([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
ZINC1387452 ZINC	1.000	264.3 Da LogP 2.18 TPSA 82.3	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N`
ZINC243172 ZINC	1.000	294.3 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(C)=O)ccc1-2`
ZINC32929443 ZINC	1.000	294.3 Da LogP 2.15 TPSA 91.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C`
ZINC422050 ZINC	1.000	288.3 Da LogP 2.83 TPSA 74.4	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(OC)cc3cc2c1N`
ZINC422157 ZINC	1.000	272.3 Da LogP 3.13 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
ZINC5075749 ZINC	1.000	396.5 Da LogP 2.34 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1`
ZINC614429 ZINC	1.000	250.3 Da LogP 2.54 TPSA 65.2	✓ Ro5	✓ Clean	`CCc1cc2c(N)c(C(=O)OC)sc2nc1C`
ZINC8589409 ZINC	1.000	455.6 Da LogP 4.41 TPSA 89.2	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)…`
ZINC4713053 ZINC	0.920	322.3 Da LogP 2.38 TPSA 92.3	✓ Ro5	Alert	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(C)=O)cc1C2=O`
ZINC398872 ZINC	0.857	237.3 Da LogP 2.86 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2`
ZINC1556213 ZINC	0.846	294.3 Da LogP 2.81 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)-c1cc(NC(C)=O)ccc1C2=O`
ZINC873258 ZINC	0.846	420.5 Da LogP 4.00 TPSA 107.2	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc…`
ZINC623233 ZINC	0.842	435.5 Da LogP 2.21 TPSA 90.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)n(C…`
ZINC8589517 ZINC	0.833	427.5 Da LogP 3.85 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccs1)c1sccc12`
ZINC1694583 ZINC	0.828	271.7 Da LogP 3.51 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(Cl)ccc1-2`
ZINC1724339 ZINC	0.828	306.1 Da LogP 4.16 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(Cl)c(Cl)cc1-2`
ZINC4091242 ZINC	0.821	265.3 Da LogP 2.42 TPSA 63.2	✓ Ro5	Alert	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O`
ZINC8589351 ZINC	0.820	462.0 Da LogP 4.50 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1cccs1)c1scc…`
ZINC11906639 ZINC	0.818	410.5 Da LogP 2.73 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C)c1`
ZINC422049 ZINC	0.818	302.4 Da LogP 3.22 TPSA 74.4	✓ Ro5	✓ Clean	`CCOC(=O)c1sc2nc3ccc(OC)cc3cc2c1N`
ZINC5075752 ZINC	0.818	412.5 Da LogP 2.04 TPSA 102.0	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)…`
ZINC20516299 ZINC	0.815	425.5 Da LogP 3.69 TPSA 102.4	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)c…`
ZINC1186738 ZINC	0.815	434.5 Da LogP 4.27 TPSA 93.2	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)cc3)c3ccccc23)…`
ZINC16944385 ZINC	0.815	448.5 Da LogP 4.61 TPSA 84.4	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3c…`
ZINC5075769 ZINC	0.815	410.5 Da LogP 2.65 TPSA 92.8	✓ Ro5	✓ Clean	`COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)…`
ZINC422156 ZINC	0.814	286.4 Da LogP 3.52 TPSA 65.2	✓ Ro5	✓ Clean	`CCOC(=O)c1sc2nc3ccc(C)cc3cc2c1N`
ZINC1580962 ZINC	0.800	316.2 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(Br)ccc1-2`
ZINC1679726 ZINC	0.800	255.2 Da LogP 3.00 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1cc(F)ccc1-2`
ZINC19221405 ZINC	0.800	258.3 Da LogP 3.04 TPSA 76.2	✓ Ro5	✓ Clean	`Cc1ccc2nc3sc(C(=O)O)c(N)c3cc2c1`
ZINC2690513 ZINC	0.797	463.6 Da LogP 4.91 TPSA 89.2	✓ Ro5	✓ Clean	`CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2cccc…`
ZINC5075415 ZINC	0.796	396.5 Da LogP 2.34 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCS2(=O)=O)cc1`
ZINC398881 ZINC	0.793	237.3 Da LogP 2.86 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)-c1ccccc1C2=O`
ZINC9909485 ZINC	0.788	490.4 Da LogP 4.14 TPSA 102.4	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccco1)c1scc…`
ZINC9971160 ZINC	0.788	445.9 Da LogP 4.03 TPSA 102.4	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccco1)c1scc…`
ZINC5250692 ZINC	0.782	410.5 Da LogP 2.73 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1`
ZINC9969223 ZINC	0.779	453.5 Da LogP 4.50 TPSA 102.4	✓ Ro5	✓ Clean	`CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc…`
ZINC5075773 ZINC	0.778	380.5 Da LogP 2.64 TPSA 83.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)c1`
ZINC637541 ZINC	0.778	449.5 Da LogP 2.52 TPSA 90.9	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)n(C)c(=…`
ZINC1698853 ZINC	0.774	271.7 Da LogP 3.51 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(Cl)cc1-2`
ZINC8589326 ZINC	0.766	455.6 Da LogP 4.46 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)c…`
ZINC20516310 ZINC	0.754	439.5 Da LogP 3.99 TPSA 102.4	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)c…`
ZINC15780557 ZINC	0.750	426.5 Da LogP 2.35 TPSA 102.0	✓ Ro5	✓ Clean	`COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1cc(C)ccc1OC`
ZINC1699697 ZINC	0.750	255.2 Da LogP 3.00 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)-c1ccc(F)cc1C2=O`
ZINC1705936 ZINC	0.750	316.2 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(Br)cc1-2`
ZINC20922296 ZINC	0.750	462.0 Da LogP 4.50 TPSA 89.2	✓ Ro5	✓ Clean	`O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1cccs1)c1scc…`
ZINC3201653 ZINC	0.750	292.4 Da LogP 2.96 TPSA 82.3	✓ Ro5	✓ Clean	`CCCOC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N`
ZINC496024 ZINC	0.750	249.3 Da LogP 1.49 TPSA 99.1	✓ Ro5	✓ Clean	`CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C`
ZINC1078304 ZINC	0.746	453.5 Da LogP 2.35 TPSA 90.9	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)…`
ZINC4316134 ZINC	0.746	403.5 Da LogP 2.54 TPSA 98.5	✓ Ro5	✓ Clean	`COCCNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12`
ZINC17123903 ZINC	0.746	464.5 Da LogP 3.63 TPSA 113.4	✓ Ro5	✓ Clean	`COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3cc…`

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.

Chemistry

ChEMBL CHEMBL1394231 ChEMBL CHEMBL2165788 ChEMBL CHEMBL1590659 ChEMBL CHEMBL2391344 ChEMBL CHEMBL2391345 ChEMBL CHEMBL2165784 ChEMBL CHEMBL1372659 ChEMBL CHEMBL4852814 ChEMBL CHEMBL4589155 ChEMBL CHEMBL5087071 ChEMBL CHEMBL2165785 ChEMBL CHEMBL4854119 ChEMBL CHEMBL5289033 ChEMBL CHEMBL1173569 ChEMBL CHEMBL4531895 ChEMBL CHEMBL4545692 ChEMBL CHEMBL4520519 ChEMBL CHEMBL5074722 ChEMBL CHEMBL4456921 ChEMBL CHEMBL5269927 ChEMBL CHEMBL4866473 ChEMBL CHEMBL4877679 ChEMBL CHEMBL2391346 ChEMBL CHEMBL4849241 ChEMBL CHEMBL4863558 ChEMBL CHEMBL4863725 ChEMBL CHEMBL2165786 ChEMBL CHEMBL4578827 ChEMBL CHEMBL5077469 ChEMBL CHEMBL4848036 ChEMBL CHEMBL4849781 ChEMBL CHEMBL4874714 ChEMBL CHEMBL5069410 ChEMBL CHEMBL2165781 ChEMBL CHEMBL4436971 ChEMBL CHEMBL4864461 ChEMBL CHEMBL5081628 ChEMBL CHEMBL4535163 ChEMBL CHEMBL5084723 ChEMBL CHEMBL5083627 ChEMBL CHEMBL4852450 ChEMBL CHEMBL5091945 ChEMBL CHEMBL5279934 ChEMBL CHEMBL4526551 ChEMBL CHEMBL4877290 ChEMBL CHEMBL4454312 ChEMBL CHEMBL4848692 ChEMBL CHEMBL4877908 ChEMBL CHEMBL5085556 ChEMBL CHEMBL5082942 ChEMBL CHEMBL5085745 ChEMBL CHEMBL4554940 ChEMBL CHEMBL3740772 ChEMBL CHEMBL4875031 ChEMBL CHEMBL5075260