KpATCC43816 Protein target profile

metallo-beta-lactamase superfamily protein

Accession: VK055_1079

Gene: AIK79702.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GWK1

Export view

Length 294

Pocket druggability (P2Rank · AlphaFold DB model) 0.691

Direct ligand evidence 0 106 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

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.69, FPocket 0.75). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Strong predicted binding pocket FPocket selected-pocket score 0.75. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.69. 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: 0.1% 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: 91.72 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) 0.691

Structure A0A0H3GWK1

Pocket Pocket 1

Druggability (FPocket) 0.754

Structure A0A0H3GWK1

Pocket Pocket 4

ColabFold model

P2Rank 0.746 · Pocket 1

FPocket 0.532 · Pocket 8

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 5 / 4744 genomes with a hit

Prevalence 0.1%

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.

MRAEGVMQTYQTGDSLIFKVPEREISLQPAALYPEAFPVAEAEAVIQPIALSIHSWVVQTPHDLIVIDTATGNGRERGGNPLYHQLNTPYLENLRAAGVNPEDVTLVLLTHLHTDHVGWNTVWQDDRWMPLFPNARYLCSAKELSRVKNSERNRALWLDSLLPVIEAGQLETVDVATRPRVGGRIDFIPTPGHSPDHAALVLSSGDDYACFSGDLLHSPIQFAHPQWNSAFCGDPRQAEVSRREMMAWGASHHAQWFTGHFAGPSCGWLEKDKQGDYRWREAGQQAADKGNSDE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0046872 Binding to a metal ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
52	252	SMART	SM00849	Lactamase_B_5a
52	252	InterPro	IPR001279	Metallo-beta-lactamase
2	288	Gene3D	G3DSA:3.60.15.10	-
2	288	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
49	271	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
49	271	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
43	260	CDD	cd16277	metallo-hydrolase-like_MBL-fold
273	294	MobiDBLite	mobidb-lite	consensus disorder prediction
48	265	PANTHER	PTHR42978	QUORUM-QUENCHING LACTONASE YTNP-RELATED-RELATED
52	243	Pfam	PF00753	Metallo-beta-lactamase superfamily
52	243	InterPro	IPR001279	Metallo-beta-lactamase

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

0.691

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.011

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #4

0.754

Show in viewer

Surrounding area

Pocket 2 FPocket #6

0.449

Show in viewer

Surrounding area

Pocket 3 FPocket #1

0.438

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

0.746

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.046

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.037

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.012

Show in viewer

Surrounding area

Pocket 5 P2Rank #5

0.004

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_A0A0H3GWK1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1079	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 19 0 loaded crystals

Measured bioactivity 37 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3C7 PDB via homolog 237.4 Da · LogP 0.82 · TPSA 40.5 Open detail RCSB PDB

3P7 PDB via homolog Detail RCSB PDB

3R9 PDB via homolog Detail RCSB PDB

60M PDB via homolog Detail RCSB PDB

60N 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
3C7 RCSB PDB	5EVK	P52700	237.4 Da LogP 0.82 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O`
3P7 RCSB PDB	6U2Z	B2FTM1	406.3 Da LogP -0.34 TPSA 171.8	✓ Ro5	✓ Clean	`CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[…`
3R9 RCSB PDB	5EVB	P52700	237.4 Da LogP 0.82 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O`
60M RCSB PDB	5HH5	P52700	217.1 Da LogP 0.46 TPSA 107.7	✓ Ro5	✓ Clean	`c1cc(nc(c1)C(=O)O)CP(=O)(O)O`
60N RCSB PDB	5HH6	P52700	233.1 Da LogP -0.05 TPSA 128.0	✓ Ro5	✓ Clean	`c1cc(nc(c1)C(=O)O)[C@@H](O)P(=O)(O)O`
C6L RCSB PDB	4ZO3	I7HB71	217.3 Da LogP 0.52 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@@H](CCO)C(=O)O`
HIW RCSB PDB	6UAF	B2FTM1	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`[H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@@H]([C@…`
I38 RCSB PDB	2QDT	P52700	177.2 Da LogP -0.10 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)NC(=O)CCS`
L13 RCSB PDB	2HB9	P52700	206.3 Da LogP 1.63 TPSA 59.6	✓ Ro5	✓ Clean	`Cc1ccccc1C2=NNC(=S)N2N`
L3B RCSB PDB	5DPX	P52700	189.2 Da LogP 2.49 TPSA 37.1	✓ Ro5	✓ Clean	`Cc1ccccc1C2=NC(=S)N=N2`
LMP RCSB PDB	6UAH	B2FTM1	401.5 Da LogP -0.47 TPSA 139.5	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)…`
MCO RCSB PDB	2FU8	P52700	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O`
MP2 RCSB PDB	2FU9	P52700	312.3 Da LogP 0.41 TPSA 104.7	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O`
MX1 RCSB PDB	2AIO	P52700	422.3 Da LogP -0.46 TPSA 192.0	✓ Ro5	✓ Clean	`CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O…`
PHN RCSB PDB	2FU7	P52700	180.2 Da LogP 2.78 TPSA 25.8	✓ Ro5	✓ Clean	`c1cc2ccc3cccnc3c2nc1`
VC2 RCSB PDB	5EVD	P52700	265.4 Da LogP 1.60 TPSA 40.5	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O)C`
VI RCSB PDB	2GFJ	P52700	308.3 Da LogP 2.94 TPSA 92.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O`
VII RCSB PDB	2GFK	P52700	308.3 Da LogP 4.01 TPSA 87.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O`
X8Z RCSB PDB	6U10	B2FTM1	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@H]1C(=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
CHEMBL215590 ChEMBL	P52700	8.68 ~2.1 nM	445.5 Da LogP 0.72 TPSA 158.8	1 viol.	✓ Clean	`NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O…`
CHEMBL217877 ChEMBL	P52700	7.92 ~12.0 nM	443.5 Da LogP 2.54 TPSA 111.3	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL386173 ChEMBL	P52700	7.92 ~12.0 nM	431.5 Da LogP 1.01 TPSA 145.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)…`
CHEMBL3586478 ChEMBL	P52700	7.75 ~17.8 nM	347.5 Da LogP 1.87 TPSA 83.5	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL385145 ChEMBL	P52700	7.58 ~26.3 nM	430.5 Da LogP 0.41 TPSA 151.5	✓ Ro5	✓ Clean	`NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc…`
CHEMBL3586477 ChEMBL	P52700	7.16 ~69.2 nM	329.4 Da LogP 2.17 TPSA 83.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL25766 ChEMBL	P52700	7.00 ~100.0 nM	279.3 Da LogP -0.64 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O…`
CHEMBL385485 ChEMBL	P52700	6.85 ~141.3 nM	446.5 Da LogP 1.32 TPSA 153.0	1 viol.	✓ Clean	`O=C(O)c1cc(O)cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2cccc…`
CHEMBL385075 ChEMBL	P52700	6.82 ~151.4 nM	470.5 Da LogP 2.31 TPSA 154.4	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL387406 ChEMBL	P52700	6.80 ~158.5 nM	497.5 Da LogP 3.09 TPSA 151.8	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc(-…`
CHEMBL3585360 ChEMBL	P52700	6.77 ~169.8 nM	402.5 Da LogP 2.84 TPSA 99.3	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c…`
CHEMBL3586479 ChEMBL	P52700	6.77 ~169.8 nM	303.4 Da LogP 0.11 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1`
CHEMBL3586481 ChEMBL	P52700	6.72 ~190.5 nM	468.6 Da LogP 2.71 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1…`
CHEMBL214517 ChEMBL	P52700	6.70 ~199.5 nM	520.7 Da LogP 4.11 TPSA 104.7	1 viol.	✓ Clean	`Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)…`
CHEMBL215297 ChEMBL	P52700	6.70 ~199.5 nM	460.0 Da LogP 3.05 TPSA 111.3	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL215784 ChEMBL	P52700	6.64 ~229.1 nM	443.6 Da LogP 2.65 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCc1ccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=…`
CHEMBL386485 ChEMBL	P52700	6.58 ~263.0 nM	437.9 Da LogP 1.67 TPSA 128.6	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cnc(O…`
CHEMBL3586474 ChEMBL	P52700	6.55 ~281.8 nM	273.3 Da LogP 0.75 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)CNC(=O)Cc1cccs1`
CHEMBL3586476 ChEMBL	P52700	6.55 ~281.8 nM	315.4 Da LogP 1.78 TPSA 83.5	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL214518 ChEMBL	P52700	6.54 ~288.4 nM	466.6 Da LogP 2.84 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(COc1cccc2ccccc12)NC(CCS)C(=O)N[C@H](Cc1cccc…`
CHEMBL387290 ChEMBL	P52700	6.54 ~288.4 nM	425.5 Da LogP 2.40 TPSA 111.3	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL24235 ChEMBL	P52700	6.52 ~302.0 nM	279.3 Da LogP -0.64 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CS)[C@H]2S1(=O)…`
CHEMBL214771 ChEMBL	P52700	6.46 ~346.7 nM	479.4 Da LogP 2.61 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Br)cc1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)…`
CHEMBL387243 ChEMBL	P52700	6.41 ~389.0 nM	502.5 Da LogP 1.71 TPSA 167.7	1 viol.	✓ Clean	`CC(=O)Nc1ccc(CC(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2…`
SDF ChEMBL	P52700	6.40 ~398.1 nM	273.1 Da LogP 3.10 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S`
CHEMBL3586475 ChEMBL	P52700	6.39 ~407.4 nM	287.4 Da LogP 1.14 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL3586482 ChEMBL	P52700	6.35 ~446.7 nM	313.4 Da LogP 1.63 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1`
CHEMBL386339 ChEMBL	P52700	6.28 ~524.8 nM	410.6 Da LogP 2.33 TPSA 95.5	✓ Ro5	✓ Clean	`C[Si](C)(C)CCC(=O)NC(CCS)C(=O)N[C@H](Cc1ccccc1)…`
CHEMBL216052 ChEMBL	P52700	6.27 ~537.0 nM	430.5 Da LogP 2.24 TPSA 115.7	✓ Ro5	✓ Clean	`Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)…`
CHEMBL384344 ChEMBL	P52700	6.24 ~575.4 nM	441.5 Da LogP 2.10 TPSA 131.5	1 viol.	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL1173800 ChEMBL	P52700	6.16 ~691.8 nM	238.6 Da LogP 2.45 TPSA 57.5	✓ Ro5	✓ Clean	`O=P(O)(O)C(S)c1ccc(Cl)cc1`
CHEMBL213608 ChEMBL	P52700	6.11 ~776.2 nM	479.9 Da LogP 2.41 TPSA 138.6	✓ Ro5	✓ Clean	`O=C(Cc1cc([N+](=O)[O-])ccc1Cl)NC(CCS)C(=O)N[C@H…`
CHEMBL214569 ChEMBL	P52700	6.11 ~776.2 nM	420.6 Da LogP 2.96 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(CCC1CCCCC1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=…`
CHEMBL214330 ChEMBL	P52700	6.06 ~871.0 nM	429.5 Da LogP 2.26 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCc1ccc(C(=O)NC(CS)C(=O)N[C@H](Cc2ccccc2)C(=O…`
CHEMBL3586480 ChEMBL	P52700	6.02 ~955.0 nM	363.5 Da LogP 2.36 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1`
CHEMBL3234716 ChEMBL	P52700	6.00 ~1.0 µM	298.3 Da LogP 1.97 TPSA 109.6	✓ Ro5	✓ Clean	`COC(=O)c1c(O)ccc2nc3c(C(=O)O)cccc3nc12`
CHEMBL3234717 ChEMBL	P52700	6.00 ~1.0 µM	457.5 Da LogP 2.04 TPSA 144.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(SCC(NC(C)=O)C(=O)OC)cc2nc3c(C(=O)O)…`

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
ZINC20226 ZINC	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O`
ZINC345566 ZINC	1.000	308.3 Da LogP 4.01 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)O`
ZINC34963090 ZINC	1.000	217.1 Da LogP 0.46 TPSA 107.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(CP(=O)(O)O)n1`
ZINC35802 ZINC	1.000	308.3 Da LogP 2.94 TPSA 92.4	✓ Ro5	✓ Clean	`O=C(O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)O`
ZINC57000 ZINC	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O`
ZINC57001 ZINC	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O`
ZINC57002 ZINC	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O`
ZINC2049389096 ZINC	0.863	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](C(=O)O)[C@H]1C[C@@H](SCCNC=N)C(C…`
ZINC2049389097 ZINC	0.863	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](C(=O)O)[C@H]1C[C@H](SCCNC=N)C(C(…`
ZINC2049389098 ZINC	0.863	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](C(=O)O)[C@@H]1C[C@@H](SCCNC=N)C(…`
ZINC715615 ZINC	0.800	368.4 Da LogP 4.47 TPSA 72.2	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)O`
ZINC34069450 ZINC	0.796	349.4 Da LogP 3.03 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(COc1cccc2ccccc12)N[C@H](Cc1ccccc1)C(=O)O`
ZINC1708115 ZINC	0.786	356.4 Da LogP 1.72 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1`
ZINC2036598 ZINC	0.786	356.4 Da LogP 1.72 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1`
ZINC2556706 ZINC	0.786	296.3 Da LogP -0.53 TPSA 125.0	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1`
ZINC3079639 ZINC	0.767	323.3 Da LogP -0.64 TPSA 147.8	✓ Ro5	✓ Clean	`NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC585661718 ZINC	0.767	294.3 Da LogP 0.89 TPSA 104.7	✓ Ro5	✓ Clean	`CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC1595635455 ZINC	0.765	245.3 Da LogP 1.30 TPSA 86.6	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)CCCCCO)C(=O)O`
ZINC8312535 ZINC	0.764	328.4 Da LogP 2.58 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC8312537 ZINC	0.764	328.4 Da LogP 2.58 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC1576111 ZINC	0.750	322.4 Da LogP 1.53 TPSA 104.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC1731769 ZINC	0.750	338.3 Da LogP 0.35 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC22174432 ZINC	0.750	273.4 Da LogP 1.61 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@@H](NC(=O)Cc1cccs1)C(=O)O`
ZINC22174435 ZINC	0.750	273.4 Da LogP 1.61 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)Cc1cccs1)C(=O)O`
ZINC2556695 ZINC	0.750	322.4 Da LogP 1.53 TPSA 104.7	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC4809446 ZINC	0.750	255.3 Da LogP 1.30 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CS)C(=O)O)OCc1ccccc1`
ZINC5497566 ZINC	0.750	255.3 Da LogP 1.30 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CS)C(=O)O)OCc1ccccc1`
ZINC6575091 ZINC	0.750	338.3 Da LogP 0.35 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC11890790 ZINC	0.739	239.3 Da LogP 1.37 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)Cc1cccs1`
ZINC11890795 ZINC	0.739	239.3 Da LogP 1.37 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)Cc1cccs1`
ZINC28537991 ZINC	0.735	357.5 Da LogP 4.12 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28538229 ZINC	0.735	385.5 Da LogP 4.90 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28538236 ZINC	0.735	385.5 Da LogP 4.90 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC28539035 ZINC	0.735	329.4 Da LogP 3.34 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28539044 ZINC	0.735	301.4 Da LogP 2.56 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28539067 ZINC	0.735	273.3 Da LogP 1.78 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC43617576 ZINC	0.735	301.4 Da LogP 2.56 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC85808238 ZINC	0.735	329.4 Da LogP 3.34 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC1576010 ZINC	0.733	308.3 Da LogP 1.28 TPSA 104.7	✓ Ro5	✓ Clean	`CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC2164050 ZINC	0.733	308.3 Da LogP 1.28 TPSA 104.7	✓ Ro5	✓ Clean	`CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC1731768 ZINC	0.717	337.3 Da LogP -0.25 TPSA 147.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC3165923 ZINC	0.717	372.4 Da LogP 1.43 TPSA 125.0	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1`
ZINC3165925 ZINC	0.717	372.4 Da LogP 1.43 TPSA 125.0	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1cccc…`
ZINC4536272 ZINC	0.717	337.3 Da LogP -0.25 TPSA 147.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC4899588 ZINC	0.717	413.4 Da LogP 0.84 TPSA 133.8	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1c…`
ZINC5023311 ZINC	0.717	402.5 Da LogP 2.42 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1`
ZINC6575089 ZINC	0.717	402.5 Da LogP 2.42 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1`
ZINC6575232 ZINC	0.717	413.4 Da LogP 0.84 TPSA 133.8	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1…`
ZINC38212936 ZINC	0.711	231.3 Da LogP 0.72 TPSA 46.6	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS`
ZINC211896584 ZINC	0.708	300.3 Da LogP 0.92 TPSA 112.7	✓ Ro5	✓ Clean	`NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1`

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 A0A0H3GWK1

Chemistry

ChEMBL CHEMBL215590 ChEMBL CHEMBL217877 ChEMBL CHEMBL386173 ChEMBL CHEMBL3586478 ChEMBL CHEMBL385145 ChEMBL CHEMBL3586477 ChEMBL CHEMBL25766 ChEMBL CHEMBL385485 ChEMBL CHEMBL385075 ChEMBL CHEMBL387406 ChEMBL CHEMBL3585360 ChEMBL CHEMBL3586479 ChEMBL CHEMBL3586481 ChEMBL CHEMBL214517 ChEMBL CHEMBL215297 ChEMBL CHEMBL215784 ChEMBL CHEMBL386485 ChEMBL CHEMBL3586474 ChEMBL CHEMBL3586476 ChEMBL CHEMBL214518 ChEMBL CHEMBL387290 ChEMBL CHEMBL24235 ChEMBL CHEMBL214771 ChEMBL CHEMBL387243 ChEMBL SDF ChEMBL CHEMBL3586475 ChEMBL CHEMBL3586482 ChEMBL CHEMBL386339 ChEMBL CHEMBL216052 ChEMBL CHEMBL384344 ChEMBL CHEMBL1173800 ChEMBL CHEMBL213608 ChEMBL CHEMBL214569 ChEMBL CHEMBL214330 ChEMBL CHEMBL3586480 ChEMBL CHEMBL3234716 ChEMBL CHEMBL3234717