KpKP13 Protein target profile

Carbonic anhydrase 2

Accession: KP13_01863

Gene: can AHE46303.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRW3

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Length 220

Pocket druggability (P2Rank · AlphaFold DB model) 0.054

Direct ligand evidence 0 155 total records

Functional annotation 0 EC 3 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Risks to review

Microbiome similarity 173 of 4744 screened genomes (3.6%) have a significant similarity hit. Weak predicted binding pocket FPocket selected-pocket score 0.17. Weak second pocket-predictor signal P2Rank predicted binding-site probability 0.05.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

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: No hit
Gut microbiome similarity: 3.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 95.455 Higher values support similarity to known essential genes.
DEG E-value: 1.81e-160 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 94.64 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) 0.054

Structure A0A0H3GRW3

Pocket Pocket 1

Druggability (FPocket) 0.175

Structure A0A0H3GRW3

Pocket Pocket 7

ColabFold model

P2Rank 0.074 · Pocket 1

FPocket 0.154 · Pocket 6

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 173 / 4744 genomes with a hit

Prevalence 3.6%

Sequence

Primary amino-acid sequence viewer.

MNDIDTLISNNALWSKMLVEEDPGFFEKLSQTQKPRFLWIGCSDSRVPAERLTGLEPGELFVHRNVANLVIHTDLNCLSVVQYAVDVLEVEHIIICGHYGCGGVQAAVENPELGLIDNWLLHIRDIWFKHSSLLGEMPEERRLDTLCELNVMEQVYNLGHSTIMQSAWKRGQKVTIHGWAYGIHDGLLRDLDVTAVSRETLEQRYRHGISNLKIKHINHR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0004089 Catalysis of the reaction: hydrogencarbonate + H+ = CO2 + H2O.
GO:0008270 Binding to a zinc ion (Zn).
GO:0015976 A series of processes that forms an integrated mechanism by which a cell or an organism detects the depletion of primary carbon sources and then activates genes to scavenge the last traces of the primary carbon source and to transport and metabolize alternative carbon sources such as carbon dioxide or carbonic acid. The utilization process begins when the cell or organism detects carbon levels, includes the activation of genes whose products detect, transport or metabolize carbon-containing substances, and ends when carbon is incorporated into the cell or organism's metabolism.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
1	211	FunFam	G3DSA:3.40.1050.10:FF:000001	Carbonic anhydrase
3	195	PANTHER	PTHR11002	CARBONIC ANHYDRASE
3	195	InterPro	IPR001765	Carbonic anhydrase
11	191	CDD	cd00883	beta_CA_cladeA
1	220	Gene3D	G3DSA:3.40.1050.10	Carbonic anhydrase
1	220	InterPro	IPR036874	Carbonic anhydrase superfamily
1	210	SUPERFAMILY	SSF53056	beta-carbonic anhydrase, cab
1	210	InterPro	IPR036874	Carbonic anhydrase superfamily
82	102	ProSitePatterns	PS00705	Prokaryotic-type carbonic anhydrases signature 2.
82	102	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
38	187	Pfam	PF00484	Carbonic anhydrase
38	187	InterPro	IPR001765	Carbonic anhydrase
42	49	ProSitePatterns	PS00704	Prokaryotic-type carbonic anhydrases signature 1.
42	49	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
30	192	SMART	SM00947	Pro_CA_2
30	192	InterPro	IPR001765	Carbonic anhydrase

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

0.054

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Surrounding area

Pocket 2 P2Rank #2

0.041

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Surrounding area

Pocket 3 P2Rank #3

0.016

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Surrounding area

Residue sets

UniProt: Binding site:26-26

UniProt: Binding site:28-28

UniProt: Binding site:82-82

UniProt: Binding site:85-85

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.074

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Surrounding area

Pocket 2 P2Rank #2

0.058

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Surrounding area

Pocket 3 P2Rank #3

0.028

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Surrounding area

Pocket 4 P2Rank #4

0.012

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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_A0A0H3GRW3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01863	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.

155 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 105 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

4MZ PDB via homolog 82.1 Da · LogP 0.72 · TPSA 28.7 Open detail RCSB PDB

AZI PDB via homolog Detail RCSB PDB

AZM PDB via homolog Detail RCSB PDB

CO2 PDB via homolog Detail RCSB PDB

FUS 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
4MZ RCSB PDB	6D2O	Q9HVB9	82.1 Da LogP 0.72 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1c[nH]cn1`
AZI RCSB PDB	3UCN	Q96554	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
AZM RCSB PDB	3UCJ	Q96554	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(s1)S(=O)(=O)N`
CO2 RCSB PDB	5BQ1	Q9HVB9	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
FUS RCSB PDB	6D2N	Q9HVB9	96.1 Da LogP -1.85 TPSA 86.2	✓ Ro5	✓ Clean	`NS(=O)(=O)N`

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
CHEMBL501294 ChEMBL	Q5AJ71	8.29 ~5.1 nM	624.9 Da LogP -0.98 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL1092054 ChEMBL	Q5AJ71	8.12 ~7.6 nM	422.3 Da LogP 1.63 TPSA 134.2	✓ Ro5	✓ Clean	`NNC(O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1c(F)c(F)c(…`
CHEMBL6633 ChEMBL	P53615	7.82 ~15.1 nM	265.3 Da LogP 0.45 TPSA 124.0	✓ Ro5	✓ Clean	`Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1`
CHEMBL469126 ChEMBL	Q5AJ71	7.72 ~19.1 nM	553.0 Da LogP -1.54 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL468294 ChEMBL	Q5AJ71	7.68 ~20.9 nM	553.0 Da LogP -1.54 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL3785289 ChEMBL	Q5AJ71	7.66 ~21.9 nM	360.4 Da LogP 1.34 TPSA 136.0	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O…`
CHEMBL468094 ChEMBL	Q5AJ71	7.62 ~24.0 nM	553.0 Da LogP -1.54 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL513854 ChEMBL	Q5AJ71	7.54 ~28.8 nM	569.4 Da LogP -1.02 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL467258 ChEMBL	Q5AJ71	7.51 ~30.9 nM	569.4 Da LogP -1.02 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL6852 ChEMBL	Q9HVB9	7.50 ~31.6 nM	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1cccc(S(N)(=O)=O)c1`
CHEMBL513835 ChEMBL	Q5AJ71	7.48 ~33.1 nM	569.4 Da LogP -1.02 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL3765353 ChEMBL	Q5AJ71	7.47 ~33.9 nM	346.3 Da LogP 1.32 TPSA 144.8	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])…`
CHEMBL3785846 ChEMBL	Q5AJ71	7.45 ~35.5 nM	346.3 Da LogP 1.32 TPSA 144.8	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-]…`
CHEMBL468946 ChEMBL	Q5AJ71	7.39 ~40.7 nM	549.0 Da LogP -1.37 TPSA 201.2	1 viol.	✓ Clean	`Cc1ccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(…`
CHEMBL268439 ChEMBL	Q3I4V7	7.38 ~41.7 nM	335.4 Da LogP -0.43 TPSA 158.1	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
CHEMBL466832 ChEMBL	Q5AJ71	7.38 ~41.7 nM	535.0 Da LogP -1.68 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL475972 ChEMBL	Q5AJ71	7.37 ~42.7 nM	344.4 Da LogP 1.39 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1cccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)…`
CHEMBL467897 ChEMBL	Q5AJ71	7.35 ~44.7 nM	613.9 Da LogP -0.91 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL515310 ChEMBL	Q5AJ71	7.35 ~44.7 nM	364.8 Da LogP 1.74 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1Cl`
CHEMBL514992 ChEMBL	Q5AJ71	7.33 ~46.8 nM	348.4 Da LogP 1.22 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1F`
CHEMBL467898 ChEMBL	Q5AJ71	7.32 ~47.9 nM	613.9 Da LogP -0.91 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL475973 ChEMBL	Q5AJ71	7.28 ~52.5 nM	344.4 Da LogP 1.39 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)c…`
CHEMBL476813 ChEMBL	Q5AJ71	7.28 ~52.5 nM	364.8 Da LogP 1.74 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(Cl)c1`
CHEMBL511239 ChEMBL	Q5AJ71	7.28 ~52.5 nM	613.9 Da LogP -0.91 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL3787255 ChEMBL	Q5AJ71	7.27 ~53.7 nM	385.3 Da LogP 2.31 TPSA 110.9	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc3…`
CHEMBL476395 ChEMBL	Q5AJ71	7.27 ~53.7 nM	348.4 Da LogP 1.22 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(F)c1`
CHEMBL2331755 ChEMBL	Q5AJ71	7.26 ~55.0 nM	348.4 Da LogP 3.07 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)c1ccccc1NC(=O)Nc1ccc(NS(N)(=O)=O)cc1`
CHEMBL3787586 ChEMBL	Q5AJ71	7.26 ~55.0 nM	335.8 Da LogP 2.06 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)c1`
CHEMBL477016 ChEMBL	Q5AJ71	7.26 ~55.0 nM	364.8 Da LogP 1.74 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(Cl)cc1`
CHEMBL2331756 ChEMBL	Q5AJ71	7.24 ~57.5 nM	310.3 Da LogP 1.22 TPSA 126.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1`
CHEMBL3785591 ChEMBL	Q5AJ71	7.21 ~61.7 nM	319.3 Da LogP 1.55 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(F)cc32)c1`
CHEMBL466234 ChEMBL	Q5AJ71	7.21 ~61.7 nM	549.0 Da LogP -1.37 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL476599 ChEMBL	Q5AJ71	7.21 ~61.7 nM	348.4 Da LogP 1.22 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(F)cc1`
CHEMBL4171057 ChEMBL	Q3I4V7	7.19 ~64.6 nM	310.1 Da LogP 1.75 TPSA 87.7	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL468945 ChEMBL	Q5AJ71	7.19 ~64.6 nM	549.0 Da LogP -1.37 TPSA 201.2	1 viol.	✓ Clean	`Cc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc…`
CHEMBL3786965 ChEMBL	Q5AJ71	7.18 ~66.1 nM	335.8 Da LogP 2.06 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(Cl)cc21`
CHEMBL2331768 ChEMBL	Q5AJ71	7.14 ~72.4 nM	382.4 Da LogP 3.61 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1`
CHEMBL4172094 ChEMBL	Q3I4V7	7.14 ~72.4 nM	371.4 Da LogP 3.51 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)B(O)OC2)Nc1c(Cl)cc(Cl)cc1Cl`
CHEMBL2376275 ChEMBL	Q5AJ71	7.12 ~75.9 nM	395.4 Da LogP 3.48 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)…`
CHEMBL2376276 ChEMBL	Q5AJ71	7.12 ~75.9 nM	511.3 Da LogP 4.97 TPSA 110.5	1 viol.	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(C(F)(F)F)c(C(F)(F…`
CHEMBL3785209 ChEMBL	Q5AJ71	7.12 ~75.9 nM	315.4 Da LogP 1.43 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21`
CHEMBL4177136 ChEMBL	Q3I4V7	7.11 ~77.6 nM	286.1 Da LogP 1.69 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL446212 ChEMBL	Q5AJ71	7.11 ~77.6 nM	344.4 Da LogP 1.39 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccccc1-c1c(C(=O)NN)[nH]c2ccc(S(N)(=O)=O)cc12`
CHEMBL3786969 ChEMBL	Q5AJ71	7.10 ~79.4 nM	333.3 Da LogP 1.57 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21`
CHEMBL4159776 ChEMBL	Q3I4V7	7.10 ~79.4 nM	329.1 Da LogP 1.62 TPSA 96.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL4163368 ChEMBL	Q3I4V7	7.09 ~81.3 nM	268.1 Da LogP 1.55 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL500025 ChEMBL	Q5AJ71	7.09 ~81.3 nM	409.3 Da LogP 1.85 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1Br`
CHEMBL2047814 ChEMBL	Q5AJ71	7.08 ~83.2 nM	422.2 Da LogP 2.95 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1`
CHEMBL3785654 ChEMBL	Q5AJ71	7.08 ~83.2 nM	329.4 Da LogP 1.74 TPSA 92.8	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C`
CHEMBL3787472 ChEMBL	Q5AJ71	7.08 ~83.2 nM	335.8 Da LogP 2.06 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1`
CHEMBL4161495 ChEMBL	Q3I4V7	7.08 ~83.2 nM	336.1 Da LogP 2.57 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL6705 ChEMBL	P53615	7.08 ~83.2 nM	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccccc1S(N)(=O)=O`
CHEMBL3786724 ChEMBL	Q5AJ71	7.07 ~85.1 nM	319.3 Da LogP 1.55 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1`
CHEMBL4173293 ChEMBL	Q3I4V7	7.07 ~85.1 nM	302.1 Da LogP 1.85 TPSA 53.5	✓ Ro5	✓ Clean	`OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21`
TUO ChEMBL	Q5AJ71	7.07 ~85.1 nM	330.4 Da LogP 1.09 TPSA 131.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)NN)S(=O)(=O)N`
BZ1 ChEMBL	Q3I4V7	7.06 ~87.1 nM	383.5 Da LogP 0.09 TPSA 118.8	✓ Ro5	✓ Clean	`CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC`
CHEMBL1369708 ChEMBL	Q5AJ71	7.06 ~87.1 nM	301.3 Da LogP 1.41 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1`
CHEMBL3786477 ChEMBL	Q5AJ71	7.06 ~87.1 nM	385.3 Da LogP 2.31 TPSA 110.9	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc…`
CHEMBL4175131 ChEMBL	Q3I4V7	7.06 ~87.1 nM	178.9 Da LogP -0.19 TPSA 72.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2c(c1)B(O)OC2`
CHEMBL515010 ChEMBL	Q5AJ71	7.06 ~87.1 nM	409.3 Da LogP 1.85 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(Br)c1`
EHO ChEMBL	Q3I4V7	7.06 ~87.1 nM	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(cc1)Nc2ccccc2C(=O)O`
CHEMBL4164241 ChEMBL	Q3I4V7	7.05 ~89.1 nM	314.2 Da LogP 1.72 TPSA 62.8	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL443052 ChEMBL	Q3I4V7	7.05 ~89.1 nM	151.9 Da LogP 0.04 TPSA 29.5	✓ Ro5	✓ Clean	`OB1OCc2cc(F)ccc21`
CHEMBL3787489 ChEMBL	Q5AJ71	7.04 ~91.2 nM	319.3 Da LogP 1.55 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(F)cc21`
CHEMBL4174083 ChEMBL	Q3I4V7	7.04 ~91.2 nM	302.5 Da LogP 2.20 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL4167266 ChEMBL	Q3I4V7	7.03 ~93.3 nM	149.0 Da LogP -0.51 TPSA 55.5	✓ Ro5	✓ Clean	`Nc1ccc2c(c1)B(O)OC2`
CHEMBL476609 ChEMBL	Q5AJ71	7.03 ~93.3 nM	409.3 Da LogP 1.85 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(Br)cc1`
CHEMBL3785467 ChEMBL	Q5AJ71	7.01 ~97.7 nM	301.3 Da LogP 1.41 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccccc32)c1`
EZL ChEMBL	P53615	7.01 ~97.7 nM	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N`
CHEMBL2331764 ChEMBL	Q5AJ71	6.99 ~102.3 nM	340.8 Da LogP 2.60 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1`
CEL ChEMBL	P53615	6.97 ~107.2 nM	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F`
CHEMBL2047808 ChEMBL	Q5AJ71	6.97 ~107.2 nM	352.3 Da LogP 1.82 TPSA 153.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)…`
CHEMBL2331763 ChEMBL	Q5AJ71	6.96 ~109.6 nM	351.3 Da LogP 1.85 TPSA 156.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)…`
D8W ChEMBL	P53615	6.96 ~109.6 nM	320.4 Da LogP -0.01 TPSA 132.1	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N`
TOR ChEMBL	P53615	6.96 ~109.6 nM	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C…`
CHEMBL521690 ChEMBL	Q5AJ71	6.92 ~120.2 nM	565.0 Da LogP -1.67 TPSA 210.4	1 viol.	✓ Clean	`COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3cc…`
CHEMBL2047818 ChEMBL	Q5AJ71	6.91 ~123.0 nM	341.8 Da LogP 2.57 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1`
CHEMBL2376273 ChEMBL	Q5AJ71	6.91 ~123.0 nM	319.4 Da LogP 1.70 TPSA 101.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1`
CHEMBL2331765 ChEMBL	Q5AJ71	6.89 ~128.8 nM	334.4 Da LogP 1.67 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1`
CHEMBL3787222 ChEMBL	Q5AJ71	6.89 ~128.8 nM	315.4 Da LogP 1.72 TPSA 101.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2`
CHEMBL515782 ChEMBL	Q5AJ71	6.89 ~128.8 nM	360.4 Da LogP 1.09 TPSA 140.3	✓ Ro5	✓ Clean	`COc1cccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23…`
CHEMBL2047807 ChEMBL	Q5AJ71	6.88 ~131.8 nM	335.4 Da LogP 1.63 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1`
EF6 ChEMBL	P53615	6.88 ~131.8 nM	385.9 Da LogP 2.27 TPSA 122.1	✓ Ro5	✓ Clean	`c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O…`
CHEMBL2331759 ChEMBL	Q5AJ71	6.87 ~134.9 nM	312.4 Da LogP 1.76 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1`
CHEMBL2331762 ChEMBL	Q5AJ71	6.87 ~134.9 nM	378.5 Da LogP 3.12 TPSA 122.5	✓ Ro5	✓ Clean	`CCCCOc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)cc1`
CHEMBL3785153 ChEMBL	Q5AJ71	6.87 ~134.9 nM	301.3 Da LogP 1.41 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccccc21`
CHEMBL2331766 ChEMBL	Q5AJ71	6.86 ~138.0 nM	334.4 Da LogP 2.56 TPSA 113.3	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1`
CHEMBL2376274 ChEMBL	Q5AJ71	6.86 ~138.0 nM	321.4 Da LogP 1.59 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1`
CHEMBL3785735 ChEMBL	Q5AJ71	6.86 ~138.0 nM	315.4 Da LogP 1.72 TPSA 101.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1ccccc1S(N)(=O)=O)C(=O)N2`
CHEMBL2047796 ChEMBL	Q5AJ71	6.85 ~141.3 nM	307.3 Da LogP 1.91 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1`
CHEMBL2331761 ChEMBL	Q5AJ71	6.84 ~144.5 nM	320.4 Da LogP 1.62 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1`
CHEMBL2047839 ChEMBL	Q5AJ71	6.81 ~154.9 nM	332.3 Da LogP 1.78 TPSA 134.3	✓ Ro5	✓ Clean	`N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1`
CHEMBL3786062 ChEMBL	Q5AJ71	6.81 ~154.9 nM	394.3 Da LogP 2.19 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21`
CHEMBL3633555 ChEMBL	Q5AJ71	6.80 ~158.5 nM	315.4 Da LogP 1.72 TPSA 101.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2`
ZYX ChEMBL	P53615	6.79 ~162.2 nM	200.3 Da LogP -0.16 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1CCN)S(=O)(=O)N`
M28 ChEMBL	P53615	6.78 ~166.0 nM	229.3 Da LogP 0.35 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(ccc1CCC(=O)O)S(=O)(=O)N`
6M9 ChEMBL	Q3I4V7	6.76 ~173.8 nM	133.9 Da LogP -0.10 TPSA 29.5	✓ Ro5	✓ Clean	`B1(c2ccccc2CO1)O`
CHEMBL3785827 ChEMBL	Q5AJ71	6.75 ~177.8 nM	349.8 Da LogP 2.08 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21`
CHEMBL4174497 ChEMBL	Q3I4V7	6.74 ~182.0 nM	298.2 Da LogP 2.02 TPSA 53.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL4176682 ChEMBL	Q3I4V7	6.70 ~199.5 nM	284.1 Da LogP 1.71 TPSA 53.5	✓ Ro5	✓ Clean	`OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21`

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
ZINC100019188 ZINC	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C`
ZINC1099 ZINC	1.000	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC12503151 ZINC	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C`
ZINC12522340 ZINC	1.000	251.1 Da LogP 0.68 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1Br`
ZINC13488094 ZINC	1.000	251.1 Da LogP 1.06 TPSA 72.2	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(Br)cc1`
ZINC13612334 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@…`
ZINC13783493 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC15052537 ZINC	1.000	330.4 Da LogP 4.17 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1530619 ZINC	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530620 ZINC	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc…`
ZINC1530621 ZINC	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530622 ZINC	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530783 ZINC	1.000	285.7 Da LogP -0.78 TPSA 146.3	✓ Ro5	✓ Clean	`Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O`
ZINC1543366 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC154642 ZINC	1.000	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1`
ZINC1863454 ZINC	1.000	330.4 Da LogP 4.17 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(C[C@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1863457 ZINC	1.000	330.4 Da LogP 4.17 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O`
ZINC20229 ZINC	1.000	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
ZINC23586802 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC253917094 ZINC	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)N=c1sc(S(N)(=O)=O)nn1C`
ZINC2570895 ZINC	1.000	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC3813042 ZINC	1.000	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC3831557 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C…`
ZINC3831559 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC4321 ZINC	1.000	212.2 Da LogP 0.62 TPSA 86.2	✓ Ro5	✓ Clean	`NS(=O)(=O)Cc1noc2ccccc12`
ZINC43574047 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(COS(N)(=O)…`
ZINC4369096 ZINC	1.000	236.1 Da LogP 1.10 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(Br)cc1`
ZINC56721 ZINC	1.000	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2nc(S(N)(=O)=O)sc2c1`
ZINC56863626 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2[C@@H](CO[C@]3(COS(N)(=O)=O)OC(C)(…`
ZINC57008 ZINC	1.000	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
ZINC600748 ZINC	1.000	385.9 Da LogP 2.27 TPSA 122.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)…`
ZINC6694 ZINC	1.000	314.4 Da LogP 2.96 TPSA 86.2	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1`
ZINC896918 ZINC	1.000	305.2 Da LogP 0.29 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1`
ZINC95616603 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C…`
ZINC96085732 ZINC	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@]3(COS(N)(=O)=…`
ZINC71792114 ZINC	0.875	263.3 Da LogP 1.49 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ccc(CO)cc2)cc1`
ZINC154566 ZINC	0.870	257.2 Da LogP 2.83 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1C(=O)O`
ZINC90225763 ZINC	0.857	312.2 Da LogP 2.76 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1`
ZINC32251779 ZINC	0.852	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1ccc(S(N)(=O)=O)cc1OC`
ZINC32251782 ZINC	0.852	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1ccc(S(N)(=O)=O)cc1OC`
ZINC1846145 ZINC	0.839	367.5 Da LogP 0.95 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1CC1CC1`
ZINC38725165 ZINC	0.837	395.4 Da LogP 3.82 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC4247392 ZINC	0.833	348.4 Da LogP 4.57 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1Nc1ccccc1C(=O)O`
ZINC601298 ZINC	0.833	354.5 Da LogP 1.70 TPSA 75.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC`
ZINC967922 ZINC	0.833	354.5 Da LogP 1.70 TPSA 75.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC`
ZINC19892 ZINC	0.829	321.8 Da LogP 3.20 TPSA 88.0	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1`
ZINC100297010 ZINC	0.818	294.3 Da LogP 3.64 TPSA 74.6	✓ Ro5	Alert	`O=C(/C=C(O)/C(O)=C/C(=O)c1ccccc1)c1ccccc1`
ZINC4214355 ZINC	0.815	327.4 Da LogP 0.17 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1C`
ZINC731 ZINC	0.815	327.4 Da LogP 0.17 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1C`
ZINC3814698 ZINC	0.814	385.3 Da LogP 3.34 TPSA 78.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)…`

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 A0A0H3GRW3

Chemistry

ChEMBL CHEMBL501294 ChEMBL CHEMBL1092054 ChEMBL CHEMBL6633 ChEMBL CHEMBL469126 ChEMBL CHEMBL468294 ChEMBL CHEMBL3785289 ChEMBL CHEMBL468094 ChEMBL CHEMBL513854 ChEMBL CHEMBL467258 ChEMBL CHEMBL6852 ChEMBL CHEMBL513835 ChEMBL CHEMBL3765353 ChEMBL CHEMBL3785846 ChEMBL CHEMBL468946 ChEMBL CHEMBL268439 ChEMBL CHEMBL466832 ChEMBL CHEMBL475972 ChEMBL CHEMBL467897 ChEMBL CHEMBL515310 ChEMBL CHEMBL514992 ChEMBL CHEMBL467898 ChEMBL CHEMBL475973 ChEMBL CHEMBL476813 ChEMBL CHEMBL511239 ChEMBL CHEMBL3787255 ChEMBL CHEMBL476395 ChEMBL CHEMBL2331755 ChEMBL CHEMBL3787586 ChEMBL CHEMBL477016 ChEMBL CHEMBL2331756 ChEMBL CHEMBL3785591 ChEMBL CHEMBL466234 ChEMBL CHEMBL476599 ChEMBL CHEMBL4171057 ChEMBL CHEMBL468945 ChEMBL CHEMBL3786965 ChEMBL CHEMBL2331768 ChEMBL CHEMBL4172094 ChEMBL CHEMBL2376275 ChEMBL CHEMBL2376276 ChEMBL CHEMBL3785209 ChEMBL CHEMBL4177136 ChEMBL CHEMBL446212 ChEMBL CHEMBL3786969 ChEMBL CHEMBL4159776 ChEMBL CHEMBL4163368 ChEMBL CHEMBL500025 ChEMBL CHEMBL2047814 ChEMBL CHEMBL3785654 ChEMBL CHEMBL3787472 ChEMBL CHEMBL4161495 ChEMBL CHEMBL6705 ChEMBL CHEMBL3786724 ChEMBL CHEMBL4173293 ChEMBL TUO ChEMBL BZ1 ChEMBL CHEMBL1369708 ChEMBL CHEMBL3786477 ChEMBL CHEMBL4175131 ChEMBL CHEMBL515010 ChEMBL EHO ChEMBL CHEMBL4164241 ChEMBL CHEMBL443052 ChEMBL CHEMBL3787489 ChEMBL CHEMBL4174083 ChEMBL CHEMBL4167266 ChEMBL CHEMBL476609 ChEMBL CHEMBL3785467 ChEMBL EZL ChEMBL CHEMBL2331764 ChEMBL CEL ChEMBL CHEMBL2047808 ChEMBL CHEMBL2331763 ChEMBL D8W ChEMBL TOR ChEMBL CHEMBL521690 ChEMBL CHEMBL2047818 ChEMBL CHEMBL2376273 ChEMBL CHEMBL2331765 ChEMBL CHEMBL3787222 ChEMBL CHEMBL515782 ChEMBL CHEMBL2047807 ChEMBL EF6 ChEMBL CHEMBL2331759 ChEMBL CHEMBL2331762 ChEMBL CHEMBL3785153 ChEMBL CHEMBL2331766 ChEMBL CHEMBL2376274 ChEMBL CHEMBL3785735 ChEMBL CHEMBL2047796 ChEMBL CHEMBL2331761 ChEMBL CHEMBL2047839 ChEMBL CHEMBL3786062 ChEMBL CHEMBL3633555 ChEMBL ZYX ChEMBL M28 ChEMBL 6M9 ChEMBL CHEMBL3785827 ChEMBL CHEMBL4174497 ChEMBL CHEMBL4176682