KpATCC43816 Protein target profile

carbonate dehydratase carbonic anhydrase

Accession: VK055_0461

Gene: cynT AIK79087.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A0H3GQU8

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Length 211

Pocket druggability (P2Rank · AlphaFold DB model) 0.216

Metabolic reactions 1

Chokepoint No

Direct ligand evidence 0 106 total records

Functional annotation 1 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

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: No hit
Gut microbiome similarity: 1.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 42.308 Higher values support similarity to known essential genes.
DEG E-value: 1.4e-58 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.86 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) 0.216

Structure A0A0H3GQU8

Pocket Pocket 1

Druggability (FPocket) 0.095

Structure A0A0H3GQU8

Pocket Pocket 7

ColabFold model

P2Rank 0.259 · Pocket 1

FPocket 0.231 · Pocket 8

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 72 / 4744 genomes with a hit

Prevalence 1.5%

Metabolic context

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

Explore metabolic network

Metabolic context: no human homolog detected.

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

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MQHIIEGFLNFQKEIFPQRKELFRSLASSQNPKALFISCSDSRLVPELVTQQEPGQLFVIRNAGNIVPSFGPEPGGVSATIEYAVVALGVTDIVICGHSNCGAMKAIATCQCLEPMPAVSHWLRYADAAKAVVEKKTWASETDKVNGMVQENVIAQLNNIKTHPSVAVGLRDHTLRLHGWFYDIETGDIQALDKNTKSFVSLSENPDVFFE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

4.2.1.1

Gene Ontology (GO)

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.
GO:0004089 Catalysis of the reaction: hydrogencarbonate + H+ = CO2 + H2O.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
7	192	CDD	cd00884	beta_CA_cladeB
7	192	InterPro	IPR045066	Beta carbonic anhydrases, cladeB
34	188	Pfam	PF00484	Carbonic anhydrase
34	188	InterPro	IPR001765	Carbonic anhydrase
27	193	SMART	SM00947	Pro_CA_2
27	193	InterPro	IPR001765	Carbonic anhydrase
1	204	SUPERFAMILY	SSF53056	beta-carbonic anhydrase, cab
1	204	InterPro	IPR036874	Carbonic anhydrase superfamily
1	197	PANTHER	PTHR11002	CARBONIC ANHYDRASE
1	197	InterPro	IPR001765	Carbonic anhydrase
82	102	ProSitePatterns	PS00705	Prokaryotic-type carbonic anhydrases signature 2.
82	102	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
39	46	ProSitePatterns	PS00704	Prokaryotic-type carbonic anhydrases signature 1.
39	46	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
1	202	Gene3D	G3DSA:3.40.1050.10	Carbonic anhydrase
1	202	InterPro	IPR036874	Carbonic anhydrase superfamily
1	201	FunFam	G3DSA:3.40.1050.10:FF:000003	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

0.216

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Surrounding area

Pocket 2 P2Rank #2

0.035

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Surrounding area

Pocket 3 P2Rank #3

0.029

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Surrounding area

Pocket 4 P2Rank #4

0.009

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Surrounding area

Residue sets

UniProt: Binding site:101-101

UniProt: Binding site:39-39

UniProt: Binding site:41-41

UniProt: Binding site:98-98

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.259

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Surrounding area

Pocket 2 P2Rank #2

0.074

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Surrounding area

Pocket 3 P2Rank #3

0.024

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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_A0A0H3GQU8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0461	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.

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

AZI PDB via homolog 42.0 Da · LogP 0.87 · TPSA 58.7 Open detail RCSB PDB

CHEMBL2324864 ChEMBL via homolog · pchembl 8.21 (~6.2 nM) Detail ChEMBL

CHEMBL268439 ChEMBL via homolog · pchembl 8.17 (~6.8 nM) Detail ChEMBL

D8W ChEMBL via homolog · pchembl 8.01 (~9.8 nM) Detail ChEMBL

CHEMBL206295 ChEMBL via homolog · pchembl 7.92 (~12.0 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
AZI RCSB PDB	1EKJ	P17067	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[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
CHEMBL2324864 ChEMBL	Q5TU56	8.21 ~6.2 nM	415.4 Da LogP 0.26 TPSA 169.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])…`
CHEMBL268439 ChEMBL	Q5TU56	8.17 ~6.8 nM	335.4 Da LogP -0.43 TPSA 158.1	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
D8W ChEMBL	Q5TU56	8.01 ~9.8 nM	320.4 Da LogP -0.01 TPSA 132.1	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N`
CHEMBL206295 ChEMBL	O24855	7.92 ~12.0 nM	376.5 Da LogP 1.28 TPSA 132.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
CHEMBL206657 ChEMBL	O24855	7.89 ~12.9 nM	340.4 Da LogP 1.74 TPSA 115.0	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
CHEMBL204049 ChEMBL	O24855	7.57 ~26.9 nM	396.5 Da LogP 2.52 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)CCNc2ccc(S(N)(=O)=O)cc2)…`
AZM ChEMBL	Q5TU56	7.56 ~27.5 nM	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(s1)S(=O)(=O)N`
CHEMBL26 ChEMBL	Q5TU56	7.53 ~29.5 nM	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
CHEMBL204954 ChEMBL	O24855	7.51 ~30.9 nM	382.5 Da LogP 2.47 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)CNc2ccc(S(N)(=O)=O)cc2)c…`
BZ1 ChEMBL	Q5TU56	7.50 ~31.6 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`
HCZ ChEMBL	Q5TU56	7.50 ~31.6 nM	297.7 Da LogP -0.35 TPSA 118.4	✓ Ro5	✓ Clean	`c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2`
CHEMBL7146 ChEMBL	Q5TU56	7.33 ~46.8 nM	355.4 Da LogP 0.44 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL204077 ChEMBL	O24855	7.29 ~51.3 nM	360.5 Da LogP 2.60 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL203498 ChEMBL	O24855	7.22 ~60.3 nM	368.5 Da LogP 2.43 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL381544 ChEMBL	O24855	7.21 ~61.7 nM	346.5 Da LogP 2.56 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL6633 ChEMBL	O24855	7.14 ~72.4 nM	265.3 Da LogP 0.45 TPSA 124.0	✓ Ro5	✓ Clean	`Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1`
CHEMBL425044 ChEMBL	O24855	7.10 ~79.4 nM	332.4 Da LogP 2.88 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL266026 ChEMBL	Q5TU56	7.09 ~81.3 nM	341.4 Da LogP 0.39 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1`
CHEMBL269122 ChEMBL	Q5TU56	7.08 ~83.2 nM	327.4 Da LogP 0.72 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
D9Z ChEMBL	O24855	7.08 ~83.2 nM	275.7 Da LogP 1.51 TPSA 85.9	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl`
LSA ChEMBL	Q5TU56	7.02 ~95.5 nM	183.2 Da LogP 0.12 TPSA 63.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NS2(=O)=O`
COX ChEMBL	Q5TU56	6.79 ~162.2 nM	314.4 Da LogP 2.96 TPSA 86.2	✓ Ro5	✓ Clean	`Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N`
CEL ChEMBL	Q5TU56	6.76 ~173.8 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`
TOR ChEMBL	O24855	6.76 ~173.8 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…`
ZEC ChEMBL	O24855	6.76 ~173.8 nM	230.3 Da LogP 0.65 TPSA 93.3	✓ Ro5	✓ Clean	`c1cc2c(cc1O)sc(n2)S(=O)(=O)N`
CHEMBL19 ChEMBL	Q5TU56	6.74 ~182.0 nM	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C`
EZL ChEMBL	Q5TU56	6.73 ~186.2 nM	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N`
ZON ChEMBL	O24855	6.66 ~218.8 nM	212.2 Da LogP 0.62 TPSA 86.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(no2)CS(=O)(=O)N`
EF6 ChEMBL	Q5TU56	6.65 ~223.9 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…`
OSP ChEMBL	Q5TU56	6.58 ~263.0 nM	290.4 Da LogP 0.26 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(ccc1N2CCCCS2(=O)=O)S(=O)(=O)N`
ETS ChEMBL	Q5TU56	6.56 ~275.4 nM	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C`
1SA ChEMBL	O24855	6.51 ~309.0 nM	180.2 Da LogP -1.23 TPSA 112.0	✓ Ro5	✓ Clean	`c1(nnc(s1)S(=O)(=O)N)N`
CHEMBL203112 ChEMBL	O24855	6.50 ~316.2 nM	332.4 Da LogP 2.88 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1`
CHEMBL206261 ChEMBL	O24855	6.50 ~316.2 nM	368.5 Da LogP 2.43 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1`
CHEMBL7204 ChEMBL	O24855	6.50 ~316.2 nM	187.2 Da LogP -0.38 TPSA 98.2	✓ Ro5	✓ Clean	`NNc1ccc(S(N)(=O)=O)cc1`
CHEMBL7092 ChEMBL	O24855	6.42 ~380.2 nM	206.7 Da LogP 0.57 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1Cl`
I7C ChEMBL	O24855	6.40 ~398.1 nM	319.3 Da LogP -0.42 TPSA 146.3	✓ Ro5	✓ Clean	`c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F`
CHEMBL6705 ChEMBL	O24855	6.37 ~426.6 nM	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccccc1S(N)(=O)=O`
4J8 ChEMBL	O24855	6.35 ~446.7 nM	171.2 Da LogP 0.64 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)N`
CHEMBL6753 ChEMBL	O24855	6.31 ~489.8 nM	194.2 Da LogP -1.39 TPSA 101.8	✓ Ro5	✓ Clean	`Cn1nc(S(N)(=O)=O)sc1=N`
CHEMBL268177 ChEMBL	O24855	6.30 ~501.2 nM	298.1 Da LogP 0.52 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1I`
CHEMBL176495 ChEMBL	O24855	6.27 ~537.0 nM	187.2 Da LogP -0.38 TPSA 98.2	✓ Ro5	✓ Clean	`NNc1ccccc1S(N)(=O)=O`
CHEMBL204326 ChEMBL	O24855	6.27 ~537.0 nM	332.4 Da LogP 2.88 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2ccccc2S(N)(=O)=O)cc1`
I7A ChEMBL	Q5TU56	6.20 ~631.0 nM	305.2 Da LogP 0.29 TPSA 120.3	✓ Ro5	✓ Clean	`c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N`
CHEMBL203534 ChEMBL	O24855	6.19 ~645.7 nM	368.5 Da LogP 2.43 TPSA 106.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1`
4SO ChEMBL	Q5TU56	6.15 ~707.9 nM	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)S(=O)(=O)N`
I7B ChEMBL	Q5TU56	6.12 ~758.6 nM	285.7 Da LogP -0.78 TPSA 146.3	✓ Ro5	✓ Clean	`c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N`
6LH ChEMBL	O24855	6.08 ~831.8 nM	186.2 Da LogP -0.21 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1CN)S(=O)(=O)N`
ZYX ChEMBL	Q5TU56	6.08 ~831.8 nM	200.3 Da LogP -0.16 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1CCN)S(=O)(=O)N`
CHEMBL2324868 ChEMBL	Q5TU56	6.07 ~851.1 nM	236.3 Da LogP -1.02 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(S(N)(=O)=O)c1`
CHEMBL6724 ChEMBL	Q5TU56	6.07 ~851.1 nM	251.1 Da LogP 0.68 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1Br`
CHEMBL6919 ChEMBL	O24855	6.06 ~871.0 nM	187.2 Da LogP -0.17 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CO)cc1`
SAN ChEMBL	Q5TU56	6.06 ~871.0 nM	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1N)S(=O)(=O)N`
CHEMBL6852 ChEMBL	Q5TU56	6.05 ~891.3 nM	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1cccc(S(N)(=O)=O)c1`
CHEMBL6853 ChEMBL	Q5TU56	6.04 ~912.0 nM	190.2 Da LogP 0.06 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1F`

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`
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@…`
ZINC143548 ZINC	1.000	327.4 Da LogP 0.72 TPSA 132.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1`
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`
ZINC1530900 ZINC	1.000	383.5 Da LogP 0.09 TPSA 118.8	✓ Ro5	✓ Clean	`CCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
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@…`
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`
ZINC2119 ZINC	1.000	290.4 Da LogP 0.26 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1`
ZINC2165129 ZINC	1.000	236.3 Da LogP -1.02 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(S(N)(=O)=O)c1`
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@…`
ZINC3953037 ZINC	1.000	383.5 Da LogP 0.09 TPSA 118.8	✓ Ro5	✓ Clean	`CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC4194731 ZINC	1.000	320.4 Da LogP -0.01 TPSA 132.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1`
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)…`
ZINC56629 ZINC	1.000	200.3 Da LogP -0.16 TPSA 86.2	✓ Ro5	✓ Clean	`NCCc1ccc(S(N)(=O)=O)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`
ZINC896569 ZINC	1.000	297.7 Da LogP -0.35 TPSA 118.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O`
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)=…`
ZINC338910871 ZINC	0.906	276.3 Da LogP -0.13 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N2CCCS2(=O)=O)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`
ZINC2497197 ZINC	0.850	376.4 Da LogP -0.19 TPSA 154.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)…`
ZINC3888725 ZINC	0.850	248.3 Da LogP 1.58 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1`
ZINC1653136 ZINC	0.846	418.5 Da LogP 2.45 TPSA 144.4	✓ Ro5	Alert	`Nc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(N)cc3)cc…`
ZINC247395 ZINC	0.846	263.3 Da LogP 1.65 TPSA 98.2	✓ Ro5	Alert	`Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1`
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)…`
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`
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`

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.

carbonate dehydratase carbonic anhydrase

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

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Metabolic context

Sequence

Functional annotations

Subcellular localization

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry

Pathways