KpKP13 Protein target profile

Nitronate monooxygenase

Accession: KP13_05517

Gene: AHE44522.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GT14

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Length 325

Pocket druggability (P2Rank · AlphaFold DB model) 0.951

Direct ligand evidence 0 69 total records

Functional annotation 0 EC 1 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Risks to review

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: 0.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

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

Structure confidence

ColabFold pLDDT: 96.74 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) 0.951

Structure A0A0H3GT14

Pocket Pocket 1

Druggability (FPocket) 0.663

Structure A0A0H3GT14

Pocket Pocket 14

ColabFold model

P2Rank 0.94 · Pocket 1

FPocket 0.904 · Pocket 14

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 27 / 4744 genomes with a hit

Prevalence 0.6%

Sequence

Primary amino-acid sequence viewer.

MQPNRVARILGIEKPVVQGPLSWLTDARLVAAVGNAGGLGVLGPNAGLTAATAVSTPEATAEKMREEIRKTKQLTEKPFGVNLIPTAENDIWTPAILPVIKEEGVKVVVYTGYGDGSLKPALFDELKAAGITIIYRDINPTPENSRRAEQAGADIIVATGFDEGGTLPGTALGTFTIVPLIVDAVQRVPVMAAGGITDARGARAVHALGAEGVFAGSVFISTIESRVPDSVKAKIVAANGLDLRLFRTLPDYYRALPGKLSDTLVAMDRAGASKAELAQAMGGLRGMRLGMLEGNTDEGYISVGAGIGNIHAITSVAEVVNQLAV

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0018580 Catalysis of the reaction: ethylnitronate + O2 = acetaldehyde + nitrite.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
12	248	CDD	cd04730	NPD_like
12	248	InterPro	IPR004136	Nitronate monooxygenase
7	323	Pfam	PF03060	Nitronate monooxygenase
7	323	InterPro	IPR004136	Nitronate monooxygenase
4	323	PANTHER	PTHR32332	2-NITROPROPANE DIOXYGENASE
2	325	Gene3D	G3DSA:3.20.20.70	Aldolase class I
2	325	InterPro	IPR013785	Aldolase-type TIM barrel
5	323	SUPERFAMILY	SSF51412	Inosine monophosphate dehydrogenase (IMPDH)

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

0.951

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Surrounding area

Pocket 2 P2Rank #2

0.092

Likely same site as FPocket 14 3.5 Å 12 shared residues 92% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.064

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Surrounding area

Pocket 4 P2Rank #4

0.015

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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 #14

0.663

Likely same site as P2Rank 2 3.5 Å 12 shared residues 92% of smaller site

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.94

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Surrounding area

Pocket 2 P2Rank #2

0.297

Likely same site as FPocket 14 1.7 Å 13 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.06

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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_A0A0H3GT14	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_05517	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.

69 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 19 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 15 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

N1P PDB via homolog 89.1 Da · LogP 0.67 · TPSA 43.1 Open detail RCSB PDB

NIE PDB via homolog Detail RCSB PDB

NIS PDB via homolog Detail RCSB PDB

TUI PDB via homolog Detail RCSB PDB

CHEMBL244805 ChEMBL via homolog · pchembl 8.62 (~2.4 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
N1P RCSB PDB	4QIU	A0A0M3KKW2	89.1 Da LogP 0.67 TPSA 43.1	✓ Ro5	✓ Clean	`CCC[N+](=O)[O-]`
NIE RCSB PDB	4QIT	A0A0M3KKW1	75.1 Da LogP 0.28 TPSA 43.1	✓ Ro5	✓ Clean	`CC[N+](=O)[O-]`
NIS RCSB PDB	2GJN	Q9I4V0	89.1 Da LogP 0.67 TPSA 43.1	✓ Ro5	✓ Clean	`CC(C)[N+](=O)[O-]`
TUI RCSB PDB	2Z6J	Q9FBC5	482.5 Da LogP 3.86 TPSA 142.1	✓ Ro5	✓ Clean	`c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(c…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL244805 ChEMBL	Q9FBC5	8.62 ~2.4 nM	487.4 Da LogP 5.16 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ncc(Sc2ccccn…`
CHEMBL392732 ChEMBL	Q9FBC5	8.43 ~3.7 nM	477.4 Da LogP 5.71 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1)Nc1ncc(Sc2c…`
CHEMBL390211 ChEMBL	Q9FBC5	8.35 ~4.5 nM	721.7 Da LogP 7.02 TPSA 138.8	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL390894 ChEMBL	Q9FBC5	8.28 ~5.2 nM	487.4 Da LogP 5.16 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2cccc(Br)c2)[nH]1)Nc1ncc(Sc2ccccn…`
CHEMBL175157 ChEMBL	Q9FBC5	8.03 ~9.3 nM	671.6 Da LogP 5.87 TPSA 138.8	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL244962 ChEMBL	Q9FBC5	7.80 ~15.8 nM	702.7 Da LogP 8.01 TPSA 117.6	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL390895 ChEMBL	Q9FBC5	7.54 ~28.8 nM	672.4 Da LogP 7.23 TPSA 104.7	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL242241 ChEMBL	Q9FBC5	7.47 ~33.9 nM	504.5 Da LogP -0.47 TPSA 144.9	1 viol.	✓ Clean	`O=C([O-])COc1ccc(-c2cnc(CNC(=O)Nc3ncc(Sc4ccccn4…`
CHEMBL235272 ChEMBL	Q9FBC5	7.43 ~37.2 nM	450.5 Da LogP 4.11 TPSA 125.8	✓ Ro5	✓ Clean	`NC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]…`
CHEMBL237639 ChEMBL	Q9FBC5	7.43 ~37.2 nM	407.5 Da LogP 5.01 TPSA 82.7	1 viol.	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccccc2)s1`
CHEMBL244804 ChEMBL	Q9FBC5	7.38 ~41.7 nM	408.5 Da LogP 4.40 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ncc(Sc2ccccn2)s1`
CHEMBL245045 ChEMBL	Q9FBC5	7.06 ~87.1 nM	427.5 Da LogP 3.41 TPSA 116.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]…`
CHEMBL235273 ChEMBL	Q9FBC5	7.01 ~97.7 nM	451.5 Da LogP 4.70 TPSA 120.0	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)…`
CHEMBL237638 ChEMBL	Q9FBC5	6.42 ~380.2 nM	375.5 Da LogP 4.52 TPSA 82.7	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(-c2ccccc2)s1`
CHEMBL237837 ChEMBL	Q9FBC5	6.13 ~741.3 nM	401.5 Da LogP 2.90 TPSA 116.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2…`

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
ZINC12323660 ZINC	0.703	432.6 Da LogP 3.45 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CSCc3nc4ccccc4[nH]3)sc…`
ZINC38489475 ZINC	0.652	469.6 Da LogP 3.43 TPSA 108.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(Cc4nc5ccccc5[nH]…`
ZINC6144072 ZINC	0.642	446.6 Da LogP 4.09 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCCSc3nc4ccccc4[nH]3)s…`
ZINC8974189 ZINC	0.610	347.4 Da LogP 3.34 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1`
ZINC97616521 ZINC	0.607	329.4 Da LogP 1.90 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1`
ZINC69777982 ZINC	0.593	291.4 Da LogP 2.70 TPSA 74.2	✓ Ro5	✓ Clean	`CC(C)(O)CNC(=O)Nc1ncc(-c2ccccc2)s1`
ZINC2658090 ZINC	0.591	385.5 Da LogP 3.36 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3c[nH]c4ccccc34)sc2c1`
ZINC4679732 ZINC	0.587	372.5 Da LogP 3.74 TPSA 76.1	✓ Ro5	✓ Clean	`C/C(=C\c1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC6700960 ZINC	0.587	397.5 Da LogP 4.50 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1`
ZINC78603810 ZINC	0.587	363.8 Da LogP 2.55 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2nc3ccccc3[nH]2)c1`
ZINC72306134 ZINC	0.586	345.5 Da LogP 3.63 TPSA 78.9	✓ Ro5	✓ Clean	`CNc1nc(CNC(=O)Nc2ncc(-c3ccccc3)s2)cs1`
ZINC13135072 ZINC	0.585	422.5 Da LogP 4.55 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)s…`
ZINC6648282 ZINC	0.585	408.5 Da LogP 4.62 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccccc3)sc2c1`
ZINC2886225 ZINC	0.581	361.4 Da LogP 3.65 TPSA 88.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC16678044 ZINC	0.580	428.5 Da LogP 2.51 TPSA 121.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCc3nc4ccccc4c(=O)[nH]…`
ZINC3242454 ZINC	0.578	408.5 Da LogP 4.62 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)cc3)sc…`
ZINC9089909 ZINC	0.576	332.4 Da LogP 2.95 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3)sc2c1`
ZINC3264893 ZINC	0.574	346.4 Da LogP 2.88 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3)sc2c1`
ZINC18185404 ZINC	0.574	423.5 Da LogP 4.32 TPSA 89.0	✓ Ro5	✓ Clean	`Cc1nc(-c2ccccc2)ccc1C(=O)Nc1nc2ccc(S(C)(=O)=O)c…`
ZINC953121 ZINC	0.574	438.5 Da LogP 4.38 TPSA 85.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3)…`
ZINC116241 ZINC	0.571	270.3 Da LogP 1.66 TPSA 76.1	✓ Ro5	✓ Clean	`CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC2772267 ZINC	0.571	381.9 Da LogP 4.00 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3Cl)sc2c1`
ZINC2889978 ZINC	0.571	365.4 Da LogP 3.48 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1`
ZINC38212806 ZINC	0.569	215.3 Da LogP 1.71 TPSA 57.8	✓ Ro5	✓ Clean	`CC(=O)NCc1nc(-c2ccccc2)c[nH]1`
ZINC27793338 ZINC	0.567	399.5 Da LogP 3.61 TPSA 102.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)on3)sc2…`
ZINC96924932 ZINC	0.567	399.5 Da LogP 2.79 TPSA 109.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)[nH]c4ccccc34)…`
ZINC55108187 ZINC	0.565	288.3 Da LogP 2.04 TPSA 95.6	✓ Ro5	✓ Clean	`Cc1nsc(NC(=O)NCc2nc3ccccc3[nH]2)n1`
ZINC85557897 ZINC	0.565	334.4 Da LogP 3.62 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)c1nc2ccccc2s1`
ZINC3549764 ZINC	0.563	380.9 Da LogP 3.53 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3Cl)sc2c1`
ZINC9599555 ZINC	0.563	424.5 Da LogP 2.50 TPSA 110.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc…`
ZINC4496643 ZINC	0.561	378.5 Da LogP 3.43 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CSc3ccccc3)sc2c1`
ZINC892887 ZINC	0.561	362.4 Da LogP 2.72 TPSA 85.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccccc3)sc2c1`
ZINC145449 ZINC	0.559	284.4 Da LogP 2.05 TPSA 76.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC3248710 ZINC	0.557	438.5 Da LogP 4.38 TPSA 85.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccccc3-c3ccccc3)sc…`
ZINC20744499 ZINC	0.556	460.6 Da LogP 2.81 TPSA 121.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CSCc3nc4ccccc4c(=O)[nH…`
ZINC44902102 ZINC	0.556	440.5 Da LogP 2.56 TPSA 111.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cn3nc(-c4ccccc4)ccc3=O…`
ZINC4731582 ZINC	0.556	410.5 Da LogP 2.11 TPSA 110.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2…`
ZINC8997096 ZINC	0.556	436.6 Da LogP 4.86 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)s…`
ZINC841201 ZINC	0.554	458.3 Da LogP 3.56 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3I)sc2c1`
ZINC917642 ZINC	0.554	374.5 Da LogP 3.66 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1`
ZINC953115 ZINC	0.554	434.5 Da LogP 4.88 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)/C(=C/c3ccccc3)c3ccccc…`
ZINC14462727 ZINC	0.552	431.6 Da LogP 4.27 TPSA 89.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2c1`
ZINC36354616 ZINC	0.552	414.5 Da LogP 4.68 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)s3)sc2…`
ZINC145665 ZINC	0.550	310.4 Da LogP 2.60 TPSA 76.1	✓ Ro5	✓ Clean	`CC(C)=CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC74805157 ZINC	0.550	352.5 Da LogP 3.32 TPSA 76.1	✓ Ro5	✓ Clean	`CC1(C)C(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1(C)C`
ZINC2633847 ZINC	0.549	474.6 Da LogP 4.80 TPSA 93.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3-c3c…`
ZINC49027826 ZINC	0.549	428.5 Da LogP 2.55 TPSA 121.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CNC(=O)c3c[nH]c4ccccc3…`
ZINC252501964 ZINC	0.548	344.4 Da LogP 2.58 TPSA 96.2	✓ Ro5	✓ Clean	`CN(C)c1noc(CNC(=O)Nc2ncc(-c3ccccc3)s2)n1`
ZINC2737213 ZINC	0.548	422.5 Da LogP 4.47 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc…`
ZINC62716546 ZINC	0.548	318.4 Da LogP 3.31 TPSA 59.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NCc3ccccc3)sc2c1`

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 A0A0H3GT14

Chemistry

ChEMBL CHEMBL244805 ChEMBL CHEMBL392732 ChEMBL CHEMBL390211 ChEMBL CHEMBL390894 ChEMBL CHEMBL175157 ChEMBL CHEMBL244962 ChEMBL CHEMBL390895 ChEMBL CHEMBL242241 ChEMBL CHEMBL235272 ChEMBL CHEMBL237639 ChEMBL CHEMBL244804 ChEMBL CHEMBL245045 ChEMBL CHEMBL235273 ChEMBL CHEMBL237638 ChEMBL CHEMBL237837