KpATCC43816 Protein target profile

DSBA-like thioredoxin domain protein

Accession: VK055_1426

Gene: AIK80047.1 3D evidence: Experimental + ColabFold model Metabolism Not in network UniProt A0A169B8J1

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Length 214

Pocket druggability (P2Rank · Experimental) 0.065

Direct ligand evidence 0 87 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

Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Moderate predicted binding pocket FPocket selected-pocket score 0.54. This supports review but is not experimental validation. Structure available Experimental + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 0.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 36.098 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 91.24 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

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) 0.065

Structure 6DXN

Pocket Pocket 1

Druggability (FPocket) 0.536

Structure 6DXN

Pocket Pocket 1

ColabFold model

P2Rank 0.024 · Pocket 1

FPocket 0.159 · Pocket 13

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2 / 4744 genomes with a hit

Prevalence 0.0%

Metabolic context

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

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MVVHGKVIKLLITILMVGLSSAAYSKDYQAGKNFTVIHSTVKQPPPLVEFFSFYCGPCYAFAERINVDTAIRKRLPDDMKLEKYHVSQMGPLGPALTEAWAVAQYAGVDGKVEKLLFEGLQVKRDIKTAADIVKVFNQLGITSEKYAEMQSNFMVKALIARQDNLVEKMKVHGTPSFYVSGKYHINNASLAQDDYDTYAEDMANLILFLLNKPL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Periplasmic

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
28	209	SUPERFAMILY	SSF52833	Thioredoxin-like
28	209	InterPro	IPR036249	Thioredoxin-like superfamily
26	214	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	25	Phobius	SIGNAL_PEPTIDE	Signal peptide region
10	20	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
47	65	ProSitePatterns	PS00194	Thioredoxin family active site.
47	65	InterPro	IPR017937	Thioredoxin, conserved site
1	25	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
6	213	PIRSF	PIRSF001488	Tdi_protein
6	213	InterPro	IPR023205	Thiol:disulphide interchange protein DsbA/DsbL
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
30	206	CDD	cd03019	DsbA_DsbA
30	206	InterPro	IPR023205	Thiol:disulphide interchange protein DsbA/DsbL
1	22	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
24	214	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
11	212	PANTHER	PTHR35891	THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA
47	196	Pfam	PF01323	DSBA-like thioredoxin domain
47	196	InterPro	IPR001853	DSBA-like thioredoxin domain
21	25	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
7	24	TMHMM	TMhelix	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.

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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

0.065

Likely same site as FPocket 1 5.1 Å 5 shared residues 71% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.047

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #1

0.536

Likely same site as P2Rank 1 5.1 Å 5 shared residues 71% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #8

0.384

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Surrounding area

All structural evidence 1 experimental · 1 predicted

Structural evidence

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6DXN	X-ray	1.95 Å	A,B,C,D	88.3% 26-214	PDBe RCSB PDBj File	Viewing
ColabFold VK055_1426	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.

87 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 37 records from similar proteins

Structural ligands 26 0 loaded crystals

Measured bioactivity 11 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

60L PDB via homolog 203.3 Da · LogP 3.13 · TPSA 12.0 Open detail RCSB PDB

9AG PDB via homolog Detail RCSB PDB

D12 PDB via homolog Detail RCSB PDB

EG6 PDB via homolog Detail RCSB PDB

KFS 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
60L RCSB PDB	6BR4	P0AEG4	203.3 Da LogP 3.13 TPSA 12.0	✓ Ro5	✓ Clean	`CNCc1cccc(c1)c2cccs2`
9AG RCSB PDB	6BQX	P0AEG4	213.3 Da LogP 3.20 TPSA 21.3	✓ Ro5	✓ Clean	`CNCc1ccc(cc1)Oc2ccccc2`
D12 RCSB PDB	1TI1	P0AEG4	170.3 Da LogP 4.93 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC`
EG6 RCSB PDB	4WEY	A0A0H2UL03	374.3 Da LogP 2.31 TPSA 99.5	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO)C(=O)O`
KFS RCSB PDB	6WHD	P0AEG4	267.3 Da LogP 3.29 TPSA 70.3	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O`
LD9 RCSB PDB	6PMF	P0AEG4	267.3 Da LogP 3.80 TPSA 62.5	✓ Ro5	✓ Clean	`c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O`
MLI RCSB PDB	4OCE	B4EZ68	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NH2 RCSB PDB	4TKY	P0AEG4	16.0 Da LogP -0.05 TPSA 33.5	✓ Ro5	✓ Clean	`[NH2]`
O6Y RCSB PDB	6PBI	P0AEG4	336.4 Da LogP 3.06 TPSA 62.6	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3`
O7P RCSB PDB	6PC9	P0AEG4	363.4 Da LogP 2.50 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C`
OAJ RCSB PDB	6PD7	P0AEG4	380.4 Da LogP 2.51 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O`
OAV RCSB PDB	6PDH	P0AEG4	388.5 Da LogP 3.95 TPSA 71.2	✓ Ro5	✓ Clean	`CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N`
ONY RCSB PDB	6PLI	P0AEG4	390.4 Da LogP 3.59 TPSA 92.2	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C`
OR4 RCSB PDB	6PML	P0AEG4	282.3 Da LogP 3.64 TPSA 59.7	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc3c(c2)occ3CC(=O)O`
OVG RCSB PDB	6POH	P0AEG4	248.3 Da LogP 3.24 TPSA 59.7	✓ Ro5	✓ Clean	`CCCCOc1ccc2c(c1)occ2CC(=O)O`
OVJ RCSB PDB	6POQ	P0AEG4	297.3 Da LogP 3.81 TPSA 71.7	✓ Ro5	✓ Clean	`COc1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O`
OVS RCSB PDB	6POI	P0AEG4	268.3 Da LogP 3.85 TPSA 59.7	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc3c(c2)occ3CC(=O)O`
OZG RCSB PDB	6PVY	P0AEG4	298.3 Da LogP 3.86 TPSA 68.9	✓ Ro5	✓ Clean	`COc1cccc(c1)Oc2ccc3c(c2)occ3CC(=O)O`
OZM RCSB PDB	6PVZ	P0AEG4	266.3 Da LogP 3.65 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc(cc1)Cc2ccc3c(c2)occ3CC(=O)O`
P4C RCSB PDB	3L9V	Q04815	324.4 Da LogP -0.72 TPSA 92.7	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCC=O)O`
PE5 RCSB PDB	1U3A	P0AEG4	398.5 Da LogP 0.13 TPSA 94.1	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCOCCO`
PE8 RCSB PDB	3L9V	Q04815	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
SFQ RCSB PDB	2NDO	P0AEG4	403.2 Da LogP 2.79 TPSA 83.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I`
TCH RCSB PDB	7LUI	P32557	515.7 Da LogP 2.37 TPSA 144.2	1 viol.	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
WEF RCSB PDB	4WET	A0A0H2UL03	450.4 Da LogP 4.27 TPSA 99.5	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3c…`
WF4 RCSB PDB	4WF4	A0A0H2UL03	287.3 Da LogP 3.84 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)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
CHEMBL4846499 ChEMBL	P0AEG4	—	296.3 Da LogP 3.43 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3cccc(C(=O)O)c3)ccc12`
CHEMBL4848780 ChEMBL	P0AEG4	—	388.4 Da LogP 5.41 TPSA 68.9	1 viol.	✓ Clean	`COc1cccc(-c2ccc3c(CC(=O)O)c(-c4cccc(OC)c4)oc3c2…`
CHEMBL4851994 ChEMBL	P0AEG4	—	252.3 Da LogP 3.73 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2ccc(-c3ccccc3)cc12`
CHEMBL4852788 ChEMBL	P0AEG4	—	277.3 Da LogP 3.60 TPSA 74.2	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1`
CHEMBL4854940 ChEMBL	P0AEG4	—	320.3 Da LogP 4.75 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3cccc(C(F)(F)F)c3)ccc12`
CHEMBL4855609 ChEMBL	P0AEG4	—	282.3 Da LogP 3.74 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3c(CC(=O)O)coc3c2)cc1`
CHEMBL4860222 ChEMBL	P0AEG4	—	252.3 Da LogP 3.73 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3ccccc3)ccc12`
CHEMBL4868312 ChEMBL	P0AEG4	—	268.3 Da LogP 3.43 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3cccc(O)c3)ccc12`
CHEMBL4871128 ChEMBL	P0AEG4	—	388.4 Da LogP 5.41 TPSA 68.9	1 viol.	✓ Clean	`COc1ccc(-c2oc3cc(-c4cccc(OC)c4)ccc3c2CC(=O)O)cc1`
CHEMBL4875684 ChEMBL	P0AEG4	—	402.4 Da LogP 5.10 TPSA 97.0	1 viol.	✓ Clean	`COc1cccc(-c2ccc3c(CC(=O)O)c(-c4cccc(C(=O)O)c4)o…`
CHEMBL4877192 ChEMBL	P0AEG4	—	282.3 Da LogP 3.74 TPSA 59.7	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1`

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
ZINC121884 ZINC	1.000	287.3 Da LogP 3.84 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O`
ZINC12370292 ZINC	1.000	203.3 Da LogP 3.13 TPSA 12.0	✓ Ro5	✓ Clean	`CNCc1cccc(-c2cccs2)c1`
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC2576561 ZINC	1.000	213.3 Da LogP 3.20 TPSA 21.3	✓ Ro5	✓ Clean	`CNCc1ccc(Oc2ccccc2)cc1`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4757062 ZINC	1.000	403.2 Da LogP 2.79 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1NS(=O)(=O)c1ccc(I)cc1`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC161694 ZINC	0.821	206.2 Da LogP 2.07 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccc2c(CC(=O)O)coc2c1`
ZINC118914627 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC118915233 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H…`
ZINC118915234 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC118915235 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…`
ZINC13515755 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC14984492 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC1857687 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC1857777820 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC1857777821 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@…`
ZINC1888841 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC1889002139 ZINC	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002140 ZINC	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002141 ZINC	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC1889002142 ZINC	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC252584587 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534622 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534623 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253534624 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253558526 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC29552512 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC33650236 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC33650237 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC38324520 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC3914813 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC40164308 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC55161741 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC5822376 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC58475681 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC60292561 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC60292564 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC85345450 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC8551820 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC91297636 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC953115464 ZINC	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC8325057 ZINC	0.795	220.2 Da LogP 2.46 TPSA 59.7	✓ Ro5	✓ Clean	`CCOc1ccc2c(CC(=O)O)coc2c1`
ZINC118912563 ZINC	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H](CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](…`
ZINC253534390 ZINC	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H]…`
ZINC253534391 ZINC	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H…`
ZINC253534393 ZINC	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H]…`

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.