KpKP13 Protein target profile

Aspartyl/Asparaginyl beta-hydroxylase

Accession: KP13_32235

Gene: AHE43090.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GX30

Export view

Length 300

Pocket druggability (P2Rank · AlphaFold DB model) 0.935

Direct ligand evidence 0 60 total records

Functional annotation 0 EC 2 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.68. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

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: Hit
Human identity (%): 28.148 Lower values reduce human off-target concern.
Human E-value: 9.25e-06
Gut microbiome similarity: 1.3% 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: 85.93 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) 0.935

Structure A0A0H3GX30

Pocket Pocket 1

Druggability (FPocket) 0.681

Structure A0A0H3GX30

Pocket Pocket 17

ColabFold model

P2Rank 0.96 · Pocket 1

FPocket 0.713 · Pocket 23

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 61 / 4744 genomes with a hit

Prevalence 1.3%

Sequence

Primary amino-acid sequence viewer.

MKYIILLIIVIAVLYVHYRGRVRYRFWRQLSDHSTFTAPLNGFMYLFSRVPNTPYLRPEMFPELAILQQNWQVIRDEGLHLQQLEQIKAADKYNDAGFNSFFKTGWKRFYLKWYEDAHPSASQLCPQTTALLRDIPSVKAAMFATLPDGSRLPRHRDPYAGSLRFHLGLATPNDDRCFIEVDGQRYSWRDGEGVLFDETYIHYAENTSGENRLILFCDIERPMRYRWAQKVNHWLGRHLMSAASAPNDIGDRTGGINRAFRYIYQIRIVGKRLKKWNKTVYYIVKWLLFGGIAWLIWSAF

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0018193 The alteration of an amino acid residue in a peptide.
GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
6	22	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	18	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
68	222	Pfam	PF05118	Aspartyl/Asparaginyl beta-hydroxylase
68	222	InterPro	IPR007803	Aspartyl/asparaginy/proline hydroxylase
298	300	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
280	297	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
43	230	Gene3D	G3DSA:2.60.120.330	-
43	230	InterPro	IPR027443	Isopenicillin N synthase-like superfamily
2	296	NCBIfam	NF033391	lipid A hydroxylase LpxO
2	296	InterPro	IPR047694	Lipid A hydroxylase LpxO-like
93	222	SUPERFAMILY	SSF51197	Clavaminate synthase-like
11	239	PANTHER	PTHR46332	ASPARTATE BETA-HYDROXYLASE DOMAIN-CONTAINING PROTEIN 2
23	279	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
280	297	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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

0.935

Likely same site as FPocket 3 4.9 Å 14 shared residues 88% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.035

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.018

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #17

0.681

Show in viewer

Surrounding area

Pocket 2 FPocket #3

0.29

Likely same site as P2Rank 1 4.9 Å 14 shared residues 88% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.96

Likely same site as FPocket 3 7.3 Å 15 shared residues 94% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.03

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.02

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.012

Likely same site as FPocket 20 6.4 Å 4 shared residues 50% of smaller site

Show in viewer

Surrounding area

Pocket 5 P2Rank #5

0.006

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #23

0.713

Likely same site as P2Rank 4 6.4 Å 3 shared residues 38% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #13

0.659

Show in viewer

Surrounding area

Pocket 3 FPocket #20

0.451

Likely same site as P2Rank 4 6.4 Å 4 shared residues 50% of smaller site

Show in viewer

Surrounding area

Pocket 4 FPocket #3

0.405

Likely same site as P2Rank 1 7.3 Å 15 shared residues 94% of smaller site

Show in viewer

Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GX30	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_32235	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.

60 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 3 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AKG PDB via homolog 146.1 Da · LogP -0.50 · TPSA 91.7 Open detail RCSB PDB

LMR PDB via homolog Detail RCSB PDB

OGA PDB via homolog Detail RCSB PDB

Q1W PDB via homolog Detail RCSB PDB

Q1Z 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
AKG RCSB PDB	6YYU	Q12797	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
LMR RCSB PDB	5APA	Q12797	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
OGA RCSB PDB	6RK9	Q12797	147.1 Da LogP -1.73 TPSA 103.7	✓ Ro5	✓ Clean	`C(C(=O)O)NC(=O)C(=O)O`
Q1W RCSB PDB	6YYY	Q12797	174.2 Da LogP 0.14 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)(CC(=O)C(=O)O)C(=O)O`
Q1Z RCSB PDB	6YYV	Q12797	160.1 Da LogP -0.25 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)C(=O)C(=O)O`
QA8 RCSB PDB	6Z6Q	Q12797	174.2 Da LogP 0.14 TPSA 91.7	✓ Ro5	✓ Clean	`CC[C@H](CC(=O)O)C(=O)C(=O)O`
UQK RCSB PDB	6Z6R	Q12797	175.1 Da LogP -0.95 TPSA 103.7	✓ Ro5	✓ Clean	`CC(C)(C(=O)O)NC(=O)C(=O)O`

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
PD2 ChEMBL	Q12797	7.70 ~20.0 nM	167.1 Da LogP 0.48 TPSA 87.5	✓ Ro5	✓ Clean	`c1cnc(cc1C(=O)O)C(=O)O`
CHEMBL5422782 ChEMBL	Q12797	7.30 ~50.1 nM	185.1 Da LogP 0.62 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c(F)cn1`
CHEMBL5430087 ChEMBL	Q12797	6.96 ~109.6 nM	185.1 Da LogP 0.62 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(=O)O)c1F`

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
ZINC15782053 ZINC	0.690	227.2 Da LogP 2.01 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1ccnc(C(=O)O)c1`
ZINC331417 ZINC	0.690	227.2 Da LogP 2.01 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(=O)c2ccccc2)c1`
ZINC38880695 ZINC	0.680	244.2 Da LogP 1.54 TPSA 100.4	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccnc(C(=O)O)c2)ccn1`
ZINC56644 ZINC	0.680	244.2 Da LogP 1.54 TPSA 100.4	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1`
ZINC71773889 ZINC	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890 ZINC	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891 ZINC	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC166201325 ZINC	0.656	223.2 Da LogP 1.74 TPSA 76.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)c1ccnc(C(=O)O)c1`
ZINC26439009 ZINC	0.655	243.2 Da LogP 2.15 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccnc(C(=O)O)c2)cc1`
ZINC238709670 ZINC	0.633	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)c(F)cn1`
ZINC2525023 ZINC	0.633	267.0 Da LogP 1.52 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(I)c1F`
ZINC306576899 ZINC	0.633	267.0 Da LogP 1.52 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1nccc(I)c1F`
ZINC30677675 ZINC	0.633	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)ncc1F`
ZINC90395295 ZINC	0.633	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(Br)c1F`
ZINC390821980 ZINC	0.625	223.2 Da LogP 1.74 TPSA 76.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)c1cc(C(=O)O)ccn1`
ZINC151256 ZINC	0.607	202.0 Da LogP 1.54 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)ccn1`
ZINC333016 ZINC	0.607	249.0 Da LogP 1.38 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)ccn1`
ZINC3866429 ZINC	0.607	202.0 Da LogP 1.54 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(Br)c1`
ZINC4352682 ZINC	0.607	249.0 Da LogP 1.38 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(I)c1`
ZINC34258783 ZINC	0.600	246.0 Da LogP 1.24 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c(Br)cn1`
ZINC98179696 ZINC	0.600	246.0 Da LogP 1.24 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(=O)O)c1Br`
ZINC118800989 ZINC	0.594	209.1 Da LogP 1.94 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(F)(F)F)ncc1F`
ZINC15442253 ZINC	0.594	209.1 Da LogP 1.94 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(F)(F)F)c1F`
ZINC263623138 ZINC	0.594	209.1 Da LogP 1.94 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1nccc(C(F)(F)F)c1F`
ZINC306646780 ZINC	0.594	213.3 Da LogP 1.46 TPSA 50.2	✓ Ro5	✓ Clean	`C[Si](C)(C)c1ccnc(C(=O)O)c1F`
ZINC47211800 ZINC	0.594	217.2 Da LogP 2.59 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2ccccc2)c1F`
ZINC35654093 ZINC	0.586	365.3 Da LogP 2.30 TPSA 150.6	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)…`
ZINC47214440 ZINC	0.586	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccncc2)ccn1`
ZINC238646134 ZINC	0.581	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(Br)cn1`
ZINC47214422 ZINC	0.581	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2ccncc2)c1`
ZINC168888549 ZINC	0.571	284.3 Da LogP -0.35 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)N2CCS(=O)(=O)CC2)ccn1`
ZINC2598993 ZINC	0.567	203.2 Da LogP 0.03 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(S(=O)(=O)O)ccn1`
ZINC124644877 ZINC	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCC[C@@H]1O)c1ccnc(C(=O)O)c1`
ZINC124645116 ZINC	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCC[C@@H]1O)c1ccnc(C(=O)O)c1`
ZINC124645281 ZINC	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCC[C@H]1O)c1ccnc(C(=O)O)c1`
ZINC124645494 ZINC	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCC[C@H]1O)c1ccnc(C(=O)O)c1`
ZINC136976573 ZINC	0.553	250.3 Da LogP 0.69 TPSA 88.5	✓ Ro5	✓ Clean	`O=C(NC1CCOCC1)c1ccnc(C(=O)O)c1`
ZINC1708388 ZINC	0.548	287.3 Da LogP 3.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1ccnc(C(=O)c2ccccc2)c1`
ZINC20357742 ZINC	0.548	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2ccccn2)c1`
ZINC2598999 ZINC	0.548	203.2 Da LogP 0.03 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(S(=O)(=O)O)c1`
ZINC38283909 ZINC	0.548	214.2 Da LogP 2.15 TPSA 63.1	✓ Ro5	✓ Clean	`Cc1ccnc(-c2cc(C(=O)O)ccn2)c1`
ZINC65347060 ZINC	0.548	213.2 Da LogP 2.76 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccnc(C(=O)O)c2)cc1`
ZINC74941936 ZINC	0.548	304.3 Da LogP 1.33 TPSA 118.8	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(OCCOc2cc(C(=O)O)ccn2)c1`
ZINC95763406 ZINC	0.548	201.6 Da LogP 1.13 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(C(=O)O)cn1`
ZINC98213921 ZINC	0.545	207.1 Da LogP 1.68 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1cc(OC(F)(F)F)ccn1`
ZINC263622765 ZINC	0.543	207.1 Da LogP 1.52 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1cc(OC(F)F)c(F)cn1`
ZINC263622882 ZINC	0.543	207.1 Da LogP 1.52 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(OC(F)F)c1F`
ZINC263624949 ZINC	0.543	207.1 Da LogP 1.52 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1nccc(OC(F)F)c1F`
ZINC263424469 ZINC	0.541	220.2 Da LogP 0.92 TPSA 79.3	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]1NC(=O)c1cc(C(=O)O)ccn1`
ZINC263424471 ZINC	0.541	220.2 Da LogP 0.92 TPSA 79.3	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]1NC(=O)c1cc(C(=O)O)ccn1`

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 A0A0H3GX30

Chemistry

ChEMBL PD2 ChEMBL CHEMBL5422782 ChEMBL CHEMBL5430087